APPENDIX C Computational Data Chapter 2: Formation of Phosphorus-Carbon Bonds Using Phosphinylidene Tautomerization Gas Phase P(V) and P(III) H3PO4 Geometries ===================================================================== Method B3LYP basis 6-31G(d) ===================================================================== P(V) Energy = -418.353669 Coordinates: Atom XYZ P 0.000000 0.000000 0.383662 || H 0.000000 1.257951 1.042988 || H 1.089417 -0.628975 1.042988 || H -1.089417 -0.628975 1.042988 || O 0.000000 0.000000 -1.110487 ===================================================================== P(III) Energy = -418.358916 Coordinates: Atom XYZ P -0.560872 -0.139868 -0.000024 || H 1.552027 -0.697152 -0.000109 || H -0.948805 0.772073 -1.026992 || H -0.948813 0.771725 1.027251 || O 1.094834 0.156422 0.000026 ===================================================================== Method B3LYP basis CC-pV(Q+d)Z ===================================================================== P(V) Energy = -418.461925 Coordinates: Atom XYZ P 0.000000 0.000000 0.380260 || H 0.000000 1.259796 1.017749 || H 1.091015 -0.629898 1.017749 || H -1.091015 -0.629898 1.017749 || O 0.000000 0.000000 -1.094643 ===================================================================== P(III) Energy = -418.461436 Coordinates: Atom XYZ P -0.555862 -0.139578 -0.000024 || H 1.561771 -0.676042 -0.000110 || H -0.933634 0.769872 -1.023737 || H -0.933635 0.769524 1.023998 || O 1.080428 0.153789 0.000025 ===================================================================== Method B3LYP basis 6-311++G(3df,3pd) ===================================================================== P(V) Energy = -418.447038 Coordinates: Atom XYZ P 0.000000 0.000000 0.381154 || H 0.000000 1.261090 1.017373 || H 1.092136 -0.630545 1.017373 || H -1.092136 -0.630545 1.017373 || O 0.000000 0.000000 -1.096178 ===================================================================== P(III) Energy = -418.447588 Coordinates: Atom XYZ P -0.557909 -0.139577 -0.000009 || H 1.566285 -0.676227 -0.000040 || H -0.930427 0.772022 -1.024372 || H -0.930429 0.771894 1.024468 || O 1.082900 0.153246 0.000009 ===================================================================== Method B3LYP basis 6-311++G(2d,2p) ===================================================================== P(V) Energy = -418.434902 Coordinates: Atom XYZ P 0.000000 0.000000 0.383028 || H 0.000000 1.260018 1.020873 || H 1.091207 -0.630009 1.020873 || H -1.091207 -0.630009 1.020873 || O 0.000000 0.000000 -1.101005 ===================================================================== P(III) Energy = -418.439031 Coordinates: Atom XYZ P -0.562323 -0.139075 -0.000872 || H 1.561516 -0.684027 -0.003930 || H -0.924799 0.781925 -1.018429 || H -0.924833 0.769021 1.028225 || O 1.090370 0.152400 0.000903 ===================================================================== H3PO Tautomerization Catalyzed by Implicit and Explicit Water ===================================================================== Method B3LYP basis 6-311++G(3df,3pd) ==================================================================== H2O Total Gibbs free energy: -76.461499 Coordinates: Atom XYZ H -0.762715 -0.467963 0.000000 || O -0.000034 0.116907 0.000000 || H 0.762749 -0.467831 0.000000 ===================================================================== Uncatalyzed H3PO – P(V) Total Gibbs free energy: -418.439740 Coordinates: Atom XYZ H -1.092134 -0.630545 1.017368 || H 1.092134 -0.630545 1.017368 || H 0.000000 1.261090 1.017368 || O 0.000000 0.000000 -1.096185 || P 0.000000 0.000000 0.381147 ===================================================================== Uncatalyzed H3PO – P(III) Total Gibbs free energy: -418.440345 Coordinates: Atom XYZ H 0.930922 0.727254 1.056293 || H -1.566356 -0.675592 -0.028304 || H 0.929958 0.815076 -0.990642 || O -1.082918 0.153084 0.007329 || P 0.557874 -0.139529 -0.006067 ===================================================================== Uncatalyzed H3PO transition state Total Gibbs free energy: -418.345532 Coordinates: Atom XYZ H 1.137282 1.079956 -0.556510 || H -0.512946 -0.005150 1.163265 || H 1.137289 -1.075115 -0.565950 || O -1.096572 0.000615 -0.151219 || P 0.467370 -0.000381 0.077949 ===================================================================== Uncatalyzed H3PO – P(V) – in water solvent Total Gibbs free energy: -418.453749 Coordinates: Atom XYZ P 0.000000 -0.000038 0.412045 || O 0.000000 -0.000062 -1.088869 || H 0.000000 1.272022 1.004715 || H 1.101701 -0.635961 1.004587 || H -1.101701 -0.635961 1.004587 ===================================================================== Uncatlyzed H3PO – P(III) – in water solvent Total Gibbs free energy: -418.445498 Coordinates: Atom XYZ P 0.559808 -0.134259 -0.003972 || O -1.085373 0.154492 0.015486 || H 0.929445 0.810760 -0.994600 || H -1.567594 -0.678083 -0.036361 || H 0.933193 0.727382 1.058055 ===================================================================== Uncatalyzed H3PO transition state – in water solvent Total Gibbs free energy: -418.354894 Coordinates: Atom XYZ P 0.502127 -0.000544 0.088077 || O -1.093218 0.000506 -0.142874 || H 1.125151 -1.084104 -0.567670 || H -0.526665 -0.004863 1.147903 || H 1.125029 1.088930 -0.557900 ===================================================================== H3PO – P(V) – bound to water Total Gibbs free energy: -494.900414 Coordinates: Atom XYZ H 0.898281 -1.530098 -0.650530 || H -3.137910 0.262908 0.103563 || O -2.338978 -0.217041 0.332474 || H 1.314208 -0.522052 1.249749 || H -1.603200 0.317234 -0.009522 || H 2.479309 -0.015521 -0.535635 || O 0.176445 0.814212 -0.473246 || P 1.151490 -0.248017 -0.123218 ===================================================================== H3PO – P(III) – bound to water Total Gibbs free energy: -494.897060 Coordinates: Atom XYZ H 2.314788 -1.126239 -0.042652 || H 2.969352 0.078450 0.644871 || O 2.384539 -0.167101 -0.078132 || H -2.173772 0.019321 -0.998812 || H 0.689263 0.609449 -0.060092 || H -2.128622 0.051324 1.049895 || O -0.231435 0.919674 -0.026089 || P -1.253716 -0.374655 0.012219 ===================================================================== H3PO water-catalyzed transition state Total Gibbs free energy: -494.842556 Coordinates: Atom XYZ H 0.684682 -0.943648 -0.017358 || H 2.283351 -0.316785 0.716388 || O 1.784003 -0.247662 -0.104317 || H -1.792770 -0.464616 -1.059397 || H 1.015094 0.624861 -0.032412 || H -1.773423 -0.477583 1.084944 || O -0.207549 1.074440 0.008744 || P -0.868502 -0.335800 0.004864 ===================================================================== H3PO – P(V) – bound to two water molecules Total Gibbs free energy: -571.354495 Coordinates: Atom XYZ H -1.680528 2.237775 -0.464540 || O -1.187095 1.616046 0.075223 || H -1.681592 0.773450 0.028880 || H 1.279395 1.007924 1.093894 || H -2.475392 -1.475545 0.618332 || O -2.065947 -1.005080 -0.111704 || H 1.363052 0.943964 -1.100768 || H -1.109528 -1.215100 -0.065795 || H 2.869826 -0.118016 0.084260 || O 0.664973 -1.129257 0.031988 || P 1.480010 0.116433 0.028144 ===================================================================== H3PO – P(III) – bound to two water molecules Total Gibbs free energy: -571.353751 Coordinates: Atom XYZ H 2.226776 -1.910907 -0.627190 || O 1.873873 -1.373693 0.087681 || H 1.899727 0.456162 -0.019541 || H 0.906016 -1.482092 0.052593 || H 2.033835 1.860822 0.627463 || O 1.602189 1.384982 -0.086694 || H -2.372723 -0.654864 -1.009969 || H -0.166273 1.282940 -0.045531 || H -2.355063 -0.607097 1.056438 || O -1.129468 1.091521 -0.026231 || P -1.396749 -0.519599 0.012590 ===================================================================== H3PO two water molecule catalyzed transition state Total Gibbs free energy: -571.316993 Coordinates: Atom XYZ H -1.444800 2.198579 -0.087477 || O -1.109605 1.532409 0.523147 || H -1.586816 0.496219 0.304350 || H 0.024528 1.251497 0.243603 || H -2.186691 -1.235375 0.704318 || O -1.816617 -0.713318 -0.012640 || H 2.105949 0.404661 -1.347243 || H -0.775179 -1.043474 -0.203555 || H 2.392579 -0.074942 0.698433 || O 0.541726 -1.197367 -0.404957 || P 1.312099 0.133703 -0.200067 ===================================================================== Uncatalyzed Gas-Phase P(V) and P(III) Conformers and Transition States ===================================================================== Method B3LYP basis 6-311++G(3df,3pd) ==================================================================== H,ONa – P(V) Total energy, gas-phase: -493.209430982 Coordinates: Atom XYZ P -0.000036 0.288261 -0.000007 || H 0.000082 1.220764 1.095321 || O -1.319989 -0.422848 -0.000019 || H 0.000290 1.221056 -1.095084 || O 1.320010 -0.422869 0.000002 ===================================================================== H,ONa – P(III) Total energy, gas-phase: -493.170144108 Coordinates: Atom XYZ P 0.164901 0.446575 -0.153075 || H 0.010117 1.167209 1.121658 || O -1.377155 -0.322172 0.148010 || H -1.651378 -0.706783 -0.687362 || O 1.273123 -0.572709 0.084719 ===================================================================== H,ONa transition state Total energy, gas-phase: -493.109571552 Coordinates: Atom XYZ P 0.065180 0.351318 -0.085096 || H 0.086852 1.308847 1.014490 || O -1.325537 -0.443815 0.123351 || H -1.231240 0.421536 -0.884177 || O 1.346373 -0.431204 0.019915 ===================================================================== Bu,Bu – P(V) Total energy, gas-phase: -497.139424671 Coordinates: Atom XYZ P -0.000024 0.198593 0.270871 || H 0.000036 0.144393 1.686366 || O 0.000017 1.568276 -0.291806 || C -1.447181 -0.805685 -0.158777 || H -1.411548 -1.779046 0.331080 || H -2.347011 -0.277816 0.153143 || H -1.482589 -0.943733 -1.239027 || C 1.447257 -0.805719 -0.158798 || H 2.346956 -0.277916 0.153551 || H 1.411291 -1.779189 0.330803 || H 1.482640 -0.943371 -1.239082 ===================================================================== Bu,Bu – P(III) Total energy, gas-phase: -497.127049006 Coordinates: Atom XYZ P -0.000007 0.104775 -0.551614 || O -0.000322 1.467261 0.420954 || H -0.000343 2.263509 -0.114972 || C -1.397271 -0.802837 0.229873 || H -2.338047 -0.322371 -0.035418 || H -1.418982 -1.825676 -0.149593 || H -1.300206 -0.823994 1.316477 || C 1.397583 -0.802328 0.229894 || H 1.419929 -1.825016 -0.149942 || H 2.338138 -0.321242 -0.035046 || H 1.300322 -0.823933 1.316470 ===================================================================== Bu,Bu transition state Total energy, gas-phase: -497.040033107 Coordinates: Atom XYZ P 0.000002 0.161484 -0.364952 || H 0.000003 1.488106 -1.008385 || O 0.000037 1.554745 0.397259 || C 1.429792 -0.843767 0.145086 || H 1.404376 -1.831921 -0.313701 || H 2.348872 -0.335806 -0.138448 || H 1.403823 -0.944087 1.233917 || C -1.429825 -0.843714 0.145091 || H -2.348884 -0.335680 -0.138384 || H -1.404481 -1.831837 -0.313767 || H -1.403832 -0.944115 1.233914 ===================================================================== OH,OH – P(V) Total energy, gas-phase: -569.051562677 Coordinates: Atom XYZ P -0.009228 0.107177 0.271107 || O -0.328619 1.442841 -0.237766 || H 0.069667 -0.047045 1.653581 || O 1.407835 -0.503004 -0.123480 || H 1.724469 -0.223735 -0.990610 || O -1.056665 -1.025975 -0.157406 || H -1.836135 -0.647762 -0.580369 ===================================================================== OH,OH – P(III) Total energy, gas-phase: -569.035669247 Coordinates: Atom XYZ P 0.050303 -0.012093 -0.524953 || O 1.489392 0.035924 0.235522 || H 1.454068 -0.009794 1.200747 || O -0.811617 1.137487 0.309919 || H -0.735966 2.013850 -0.079659 || O -0.703695 -1.273330 0.182769 || H -1.265282 -1.023321 0.927526 ===================================================================== OH,OH transition state Total energy, gas-phase: -568.951052231 Coordinates: Atom XYZ P -0.104965 -0.076807 0.337268 || O -1.425538 -0.380349 -0.405047 || H -1.356337 -0.562548 0.981079 || O 0.462003 1.376601 -0.107009 || H -0.243748 2.023842 -0.223123 || O 1.148211 -0.964332 -0.114658 || H 1.697145 -0.564558 -0.803261 ===================================================================== Me2C(CH2O)2 – P(V) Total energy, gas-phase: -764.449173956 Coordinates: Atom XYZ H -1.058401 -2.153826 -0.059698 || H -0.269558 -1.321205 -1.408246 || C -0.527228 -1.249267 -0.349259 || O 0.692723 -1.248212 0.426503 || H -0.270631 1.323366 -1.406963 || H -1.058895 2.153749 -0.056691 || C -0.527597 1.249796 -0.347918 || O 0.692880 1.248152 0.426948 || H 2.350659 -0.000358 1.465290 || O 2.514030 0.000137 -0.953247 || P 1.677050 -0.000062 0.246326 || C -1.383423 -0.000028 -0.078034 || C -2.566063 0.000412 -1.053641 || H -3.192637 -0.879207 -0.900317 || H -3.192177 0.880324 -0.900070 || H -2.233080 0.000505 -2.092546 || C -1.888809 -0.000875 1.371171 || H -2.502038 0.880705 1.563195 || H -2.501373 -0.883082 1.562441 || H -1.065968 -0.000885 2.083172 ===================================================================== Me2C(CH2O)2 – P(III) Total energy, gas-phase: -764.438972438 Coordinates: Atom XYZ H -1.031010 2.151787 0.068998 || H -0.179497 1.306983 1.371876 || C -0.481829 1.245782 0.324015 || O 0.696971 1.252634 -0.501402 || H -0.179452 -1.306920 1.371897 || H -1.031003 -2.151780 0.069083 || C -0.481811 -1.245763 0.324039 || O 0.696956 -1.252638 -0.501416 || H 3.088088 -0.000056 1.252671 || O 2.135004 -0.000002 1.133224 || P 1.734559 0.000004 -0.480949 || C -1.351674 0.000000 0.088278 || C -2.494703 0.000002 1.108662 || H -3.127060 0.880233 0.981660 || H -3.127056 -0.880234 0.981668 || H -2.119736 0.000003 2.133488 || C -1.915283 -0.000016 -1.339120 || H -2.535210 -0.882292 -1.506577 || H -2.535296 0.882203 -1.506556 || H -1.120800 0.000028 -2.082457 ===================================================================== Me2C(CH2O)2 transition state Total energy, gas-phase: -764.348970335 Coordinates: Atom XYZ H -1.085279 -2.152224 -0.084909 || H -0.327786 -1.302302 -1.439548 || C -0.562963 -1.242269 -0.374717 || O 0.676749 -1.254560 0.372970 || H -0.327786 1.302302 -1.439548 || H -1.085279 2.152224 -0.084909 || C -0.562963 1.242269 -0.374717 || O 0.676749 1.254560 0.372970 || H 3.158850 0.000000 0.380331 || O 2.587843 0.000000 -0.909553 || P 1.680222 0.000000 0.346129 || C -1.412932 0.000000 -0.075694 || C -2.623956 0.000000 -1.016444 || H -3.245072 -0.880019 -0.844262 || H -3.245072 0.880019 -0.844262 || H -2.322287 0.000000 -2.064938 || C -1.878124 0.000000 1.386927 || H -2.485703 0.881905 1.594709 || H -2.485703 -0.881905 1.594709 || H -1.037304 0.000000 2.077464 ===================================================================== EtO,EtO – P(V) Total energy, gas-phase: -647.674597164 Coordinates: Atom XYZ P 0.003621 0.495240 -0.387227 || O 0.155804 1.491200 0.677742 || O -1.410707 -0.190174 -0.573919 || O 0.983759 -0.759468 -0.270649 || C -2.127712 -0.744889 0.543727 || H -3.124806 -0.976944 0.182471 || H -1.639340 -1.655668 0.887540 || H -2.184458 -0.021475 1.354991 || C 2.296240 -0.629153 0.302739 || H 2.598222 -1.623650 0.618848 || H 2.995595 -0.259270 -0.447294 || H 2.274921 0.046896 1.154460 || H 0.183518 0.973297 -1.686806 ===================================================================== EtO,EtO – P(III) Total energy, gas-phase: -647.658393023 Coordinates: Atom XYZ P -0.041365 0.493342 -0.625118 || O 1.427392 -0.164026 -0.591923 || O -0.063242 1.437393 0.741862 || H 0.028805 2.368917 0.519252 || C 1.984694 -0.846744 0.542691 || H 3.038063 -1.001161 0.324145 || H 1.880089 -0.243932 1.443594 || H 1.491174 -1.806122 0.684430 || O -0.875434 -0.766084 0.003466 || C -2.282721 -0.638733 0.196385 || H -2.672223 -1.636611 0.382395 || H -2.497650 0.000710 1.053127 || H -2.769347 -0.227338 -0.691879 ===================================================================== EtO,EtO transition state Total energy, gas-phase: -647.574144792 Coordinates: Atom XYZ P -0.018301 0.508689 -0.453260 || O -0.150901 1.516847 0.720960 || H -0.343914 1.953803 -0.596232 || O 1.428273 -0.138482 -0.586959 || C 2.068211 -0.823961 0.512150 || H 1.581083 -1.780590 0.689285 || H 3.099458 -0.980146 0.211081 || H 2.034971 -0.213274 1.413032 || O -0.895031 -0.809600 -0.151230 || C -2.280603 -0.694645 0.208832 || H -2.616193 -1.693973 0.470274 || H -2.401350 -0.027207 1.059911 || H -2.863926 -0.327421 -0.636508 ===================================================================== EtO,Oct – P(V) Total energy, gas-phase: -572.407536219 Coordinates: Atom XYZ P -0.417428 0.200244 0.268043 || H -0.372538 0.180400 1.680214 || O -0.425223 1.565446 -0.282174 || O 0.824999 -0.728544 -0.140604 || C -1.796143 -0.862733 -0.177345 || H -1.693153 -1.841954 0.287412 || H -2.721520 -0.393413 0.152839 || H -1.821296 -0.973289 -1.260381 || C 2.159324 -0.205027 -0.054365 || H 2.817607 -0.961989 -0.470551 || H 2.243485 0.718387 -0.624238 || H 2.431538 -0.020461 0.986556 ===================================================================== EtO,Oct – P(III) Total energy, gas-phase: -572.391303700 Coordinates: Atom XYZ P 0.374449 0.087547 0.513889 || O 0.804893 1.424802 -0.375582 || H 0.595282 2.234773 0.096897 || C 1.627105 -1.038655 -0.187187 || H 2.613433 -0.731987 0.158483 || H 1.432053 -2.055454 0.150236 || H 1.594474 -1.001771 -1.276098 || O -0.889379 -0.538905 -0.333449 || C -2.210358 -0.102437 -0.028351 || H -2.435871 0.832595 -0.545008 || H -2.897188 -0.871847 -0.374610 || H -2.343509 0.039858 1.047233 ===================================================================== EtO,Oct transition state Total energy, gas-phase: -572.308680186 Coordinates: Atom XYZ P -0.414212 0.163759 -0.355345 || O -0.512648 1.541807 0.387723 || H -0.493263 1.503617 -1.001004 || C -1.743748 -0.956498 0.154304 || H -2.696679 -0.539246 -0.164434 || H -1.608647 -1.946436 -0.276947 || H -1.721935 -1.019731 1.244498 || O 0.842283 -0.715116 0.150918 || C 2.171836 -0.187131 0.040467 || H 2.276101 0.711179 0.646510 || H 2.844443 -0.958551 0.404157 || H 2.407553 0.041033 -1.000359 ===================================================================== (MeO)2P(S)H – P(V) Total energy, gas-phase: -970.628511120 Coordinates: Atom XYZ H 2.930422 -0.832376 0.429035 || H 2.321835 -0.058290 -1.056150 || H 2.529682 -1.829380 -0.988110 || C 2.259894 -0.941345 -0.423550 || O 0.912694 -1.143574 0.027670 || H -2.312657 0.304132 -1.141112 || H -3.200460 -1.068625 -0.431248 || H -1.748738 -1.366192 -1.417044 || C -2.220991 -0.689611 -0.706185 || O -1.458199 -0.634964 0.511128 || H 0.150073 -0.018256 1.966243 || P -0.019137 0.039165 0.579082 || S 0.234220 1.768473 -0.223738 ===================================================================== (MeO)2P(S)H – P(III) Total energy, gas-phase: -970.612904252 Coordinates: Atom XYZ P 0.044253 -0.082871 0.813055 || O -1.419706 -0.700999 0.564868 || H -0.111607 2.540474 0.784434 || C -2.028506 -0.925798 -0.714690 || H -3.044133 -1.258982 -0.519662 || H -2.048933 0.000591 -1.288892 || H -1.483999 -1.691230 -1.263658 || O 0.879025 -0.983261 -0.278276 || C 2.304582 -0.896984 -0.302595 || H 2.661881 -1.736818 -0.893013 || H 2.626463 0.037265 -0.764373 || H 2.720942 -0.962292 0.705265 || S 0.042787 1.795302 -0.321560 ===================================================================== (MeO)2P(S)H transition state Total energy, gas-phase: -970.543053739 Coordinates: Atom XYZ P 0.018657 -0.015968 0.646180 || O -1.405987 -0.734276 0.563082 || H 0.283503 1.299204 1.387050 || C -2.148959 -0.844454 -0.668704 || H -3.144152 -1.176020 -0.389071 || H -2.206573 0.122921 -1.166407 || H -1.679716 -1.576439 -1.323315 || O 0.949520 -1.093286 -0.133401 || C 2.348573 -0.853175 -0.335355 || H 2.725079 -1.699673 -0.902400 || H 2.502137 0.068437 -0.894920 || H 2.869301 -0.795366 0.621577 || S 0.051539 1.800170 -0.277394 ===================================================================== OH,Oct – P(V) Total energy, gas-phase: -533.095831604 Coordinates: Atom XYZ P -0.113067 -0.125300 0.268127 || H -0.136565 -0.065165 1.676052 || O -0.849255 -1.274858 -0.281213 || O -0.678345 1.323112 -0.163529 || C 1.624060 0.022257 -0.164273 || H 2.049543 0.927489 0.267011 || H 2.156979 -0.849038 0.213534 || H 1.718150 0.055979 -1.248710 || H -1.615655 1.290659 -0.386216 ===================================================================== OH,Oct – P(III) Total energy, gas-phase: -533.080270905 Coordinates: Atom XYZ P -0.120288 0.000217 -0.513788 || O -0.658470 -1.295810 0.367771 || H -1.412539 -1.716652 -0.053749 || C 1.570265 -0.001007 0.169599 || H 2.099034 -0.888810 -0.174012 || H 2.100507 0.886053 -0.173686 || H 1.527737 -0.001191 1.259314 || O -0.656652 1.296519 0.367753 || H -1.411047 1.717715 -0.052829 ===================================================================== OH,Oct transition state Total energy, gas-phase: -532.996414499 Coordinates: Atom XYZ P -0.129886 -0.067966 -0.352293 || O -1.069975 -1.076318 0.391581 || H -1.050964 -1.041813 -0.998754 || C 1.600823 -0.283653 0.134136 || H 1.941116 -1.263240 -0.194568 || H 2.228428 0.492468 -0.299829 || H 1.645084 -0.229884 1.224353 || O -0.327594 1.452310 0.186675 || H -1.239753 1.755939 0.122321 ===================================================================== BnO,BnO – P(V) Total energy, gas-phase: -1109.92813804 Coordinates: Atom XYZ P -0.313816 2.262009 -0.204864 || O -0.834789 2.593837 1.127412 || O -1.336397 1.456625 -1.128760 || O 1.027126 1.422959 -0.291830 || C -2.740001 1.289977 -0.780604 || H -3.010361 2.042382 -0.043011 || H -3.287597 1.472871 -1.702939 || C 1.190200 0.173188 0.437569 || H 0.442085 -0.533051 0.077926 || H 1.013775 0.370096 1.493998 || H 0.073992 3.345299 -0.993862 || C -3.008231 -0.093863 -0.258836 || C -3.348702 -1.127115 -1.130936 || C -2.905978 -0.364508 1.106439 || C -3.580318 -2.410716 -0.651030 || H -3.434373 -0.924357 -2.191198 || C -3.138027 -1.647016 1.588498 || H -2.637462 0.434150 1.785869 || C -3.474646 -2.672088 0.710566 || H -3.846385 -3.203728 -1.336937 || H -3.060209 -1.845504 2.649036 || H -3.657912 -3.669734 1.086553 || C 2.578440 -0.343480 0.202576 || C 3.621272 0.017174 1.054465 || C 2.848287 -1.178860 -0.880409 || C 4.911760 -0.444652 0.826746 || H 3.420702 0.663812 1.899276 || C 4.137307 -1.642482 -1.111583 || H 2.044002 -1.466094 -1.545781 || C 5.171622 -1.274936 -0.257908 || H 5.712280 -0.159064 1.495739 || H 4.333888 -2.291250 -1.954468 || H 6.175390 -1.637071 -0.435127 ===================================================================== BnO,BnO – P(III) Total energy, gas-phase: -1109.91092741 Coordinates: Atom XYZ P 0.041392 1.951000 -0.793146 || O 0.129273 2.825545 0.618137 || O -1.107604 0.897951 -0.289399 || O 1.313012 0.968535 -0.698195 || C -2.472601 1.341115 -0.188486 || H -2.563773 2.017684 0.662362 || H -2.741360 1.890811 -1.095814 || C 1.596433 0.103559 0.435301 || H 0.848704 -0.687281 0.451697 || H 1.509890 0.687293 1.350840 || H 0.458829 3.714070 0.451250 || C -3.367249 0.146630 -0.011128 || C -3.747645 -0.623569 -1.110121 || C -3.815123 -0.220785 1.255928 || C -4.556040 -1.740564 -0.945389 || H -3.404964 -0.346691 -2.099115 || C -4.626414 -1.337201 1.425551 || H -3.525506 0.370929 2.115145 || C -4.997197 -2.099560 0.324423 || H -4.845225 -2.328719 -1.806024 || H -4.968373 -1.609955 2.414897 || H -5.629443 -2.967786 0.453384 || C 2.979578 -0.458324 0.282245 || C 4.073807 0.174123 0.870449 || C 3.193942 -1.616445 -0.464390 || C 5.356855 -0.337163 0.715676 || H 3.918425 1.072639 1.454385 || C 4.474661 -2.130552 -0.623505 || H 2.350680 -2.116257 -0.923919 || C 5.559376 -1.490951 -0.033066 || H 6.196406 0.162442 1.180304 || H 4.626131 -3.030526 -1.204327 || H 6.556956 -1.891773 -0.153153 ===================================================================== BnO,BnO transition state Total energy, gas-phase: -1109.82724793 Coordinates: Atom XYZ P -0.104467 1.935427 -0.573496 || O -0.217157 2.670749 0.793131 || O -1.225855 0.780129 -0.665151 || O 1.217927 1.066009 -0.730886 || C -2.617777 1.057808 -0.358063 || H -2.659532 1.728990 0.498430 || H -3.062155 1.552819 -1.222694 || C 1.565058 0.006056 0.218587 || H 0.946589 -0.859634 -0.009717 || H 1.334092 0.356170 1.224244 || H -0.149881 3.413220 -0.389956 || C -3.318212 -0.236568 -0.063870 || C -3.928213 -0.962001 -1.085975 || C -3.352699 -0.740006 1.236134 || C -4.557930 -2.171157 -0.816661 || H -3.908768 -0.577719 -2.097985 || C -3.981075 -1.948533 1.509310 || H -2.885156 -0.180748 2.036618 || C -4.584088 -2.666537 0.482143 || H -5.029465 -2.723951 -1.617947 || H -4.004008 -2.327391 2.522191 || H -5.076205 -3.606226 0.694079 || C 3.023946 -0.305979 0.078123 || C 3.978072 0.466247 0.740955 || C 3.449196 -1.362048 -0.725649 || C 5.331576 0.190055 0.600410 || H 3.656216 1.288927 1.366780 || C 4.803219 -1.642866 -0.867032 || H 2.715690 -1.967052 -1.243372 || C 5.746419 -0.866056 -0.204596 || H 6.062081 0.795301 1.120076 || H 5.120551 -2.466694 -1.492029 || H 6.800515 -1.083790 -0.312370 ===================================================================== EtO,Ph – P(V) Total energy, gas-phase: -764.198787786 Coordinates: Atom XYZ P 1.349667 0.400673 -0.612392 || O 2.105783 -0.926375 -0.124031 || O 1.856037 1.685826 -0.102609 || H 1.500407 0.179582 -1.990956 || C 2.339254 -1.151889 1.275961 || H 2.935692 -2.056635 1.346847 || H 2.882251 -0.314041 1.709487 || H 1.395921 -1.294371 1.804554 || C -0.404007 0.140841 -0.263854 || C -1.046415 -1.044411 -0.632168 || C -1.130103 1.151118 0.367977 || C -2.398634 -1.216563 -0.369243 || H -0.489299 -1.833613 -1.120852 || C -2.483103 0.974896 0.633834 || H -0.624066 2.065439 0.645683 || C -3.116352 -0.206444 0.264939 || H -2.892211 -2.135255 -0.655989 || H -3.042129 1.759453 1.125518 || H -4.169967 -0.341541 0.470033 ===================================================================== EtO,Ph – P(III) Total energy, gas-phase: -764.183019485 Coordinates: Atom XYZ P 1.273848 0.541284 -0.496591 || O 1.918989 -0.785797 0.234476 || O 1.493724 1.755480 0.593133 || H 1.078258 1.598147 1.451213 || C 3.301476 -1.074297 0.018633 || H 3.452024 -2.126583 0.249558 || H 3.586648 -0.886496 -1.018546 || H 3.927260 -0.469427 0.676411 || C -0.482711 0.111325 -0.173494 || C -0.920131 -1.204644 -0.006813 || C -1.432078 1.138783 -0.198773 || C -2.273060 -1.483405 0.150271 || H -0.197488 -2.007553 0.012457 || C -2.783564 0.859868 -0.039631 || H -1.112936 2.163746 -0.340312 || C -3.206785 -0.453488 0.134697 || H -2.597696 -2.506471 0.287049 || H -3.505179 1.665760 -0.054982 || H -4.259193 -0.672710 0.255812 ===================================================================== EtO,Ph transition state Total energy, gas-phase: -764.097333554 Coordinates: Atom XYZ P 1.380410 0.397095 -0.652817 || O 2.093809 -0.961266 -0.169622 || O 1.882331 1.675109 0.114508 || H 2.101640 1.535642 -1.262658 || C 2.122224 -1.333368 1.223974 || H 2.732347 -2.229401 1.287787 || H 2.569596 -0.538163 1.818242 || H 1.116011 -1.544786 1.585386 || C -0.379602 0.140636 -0.285612 || C -1.036785 -1.036369 -0.657211 || C -1.093258 1.164431 0.338850 || C -2.389900 -1.190565 -0.392074 || H -0.488081 -1.830744 -1.146649 || C -2.448045 1.003572 0.607949 || H -0.576534 2.072423 0.619386 || C -3.095754 -0.170266 0.241112 || H -2.895353 -2.103634 -0.676509 || H -2.997135 1.794886 1.100387 || H -4.151042 -0.291821 0.445864 ===================================================================== OH,Ph – P(V) Total energy, gas-phase: -724.886923212 Coordinates: Atom XYZ P -1.661835 0.025568 -0.288297 || H -1.934851 -0.510056 -1.557535 || O -2.255697 1.340109 0.001677 || O -2.215456 -1.224127 0.566548 || H -2.305616 -1.028621 1.506629 || C 0.133369 -0.003701 -0.120102 || C 0.853787 -1.198033 -0.209718 || C 0.812262 1.199363 0.079795 || C 2.237533 -1.187052 -0.099865 || H 0.333755 -2.135457 -0.358631 || C 2.197457 1.206496 0.193016 || H 0.245412 2.117418 0.149704 || C 2.908753 0.015567 0.101659 || H 2.791897 -2.113180 -0.168489 || H 2.720034 2.140141 0.350738 || H 3.987160 0.022542 0.187519 ===================================================================== OH,Ph – P(III) Total energy, gas-phase: -724.872327334 Coordinates: Atom XYZ P -1.700270 -0.104134 -0.496648 || H -2.932586 1.652460 -0.051300 || O -2.091008 1.314421 0.268102 || O -2.138421 -1.266089 0.577169 || H -1.709042 -1.196474 1.439984 || C 0.104422 -0.012028 -0.174574 || C 0.849150 -1.196553 -0.193888 || C 0.775880 1.202349 -0.014250 || C 2.228796 -1.169363 -0.035198 || H 0.347164 -2.146209 -0.329940 || C 2.157031 1.228959 0.142601 || H 0.213577 2.124872 0.001971 || C 2.885656 0.045109 0.132681 || H 2.790396 -2.093971 -0.045462 || H 2.663888 2.175702 0.274756 || H 3.960464 0.068130 0.253307 ===================================================================== H,Ph transition state Total energy, gas-phase: -724.785769337 Coordinates: Atom XYZ P -1.674052 -0.043914 -0.340919 || H -2.618183 0.790251 -1.115888 || O -2.253438 1.337627 0.121371 || O -2.142612 -1.298005 0.568006 || H -1.710512 -1.357686 1.431232 || C 0.127931 -0.030987 -0.148551 || C 0.886973 -1.201830 -0.250307 || C 0.766270 1.191765 0.068354 || C 2.267319 -1.148640 -0.119811 || H 0.398125 -2.150770 -0.429355 || C 2.148793 1.238876 0.204809 || H 0.170941 2.091774 0.142362 || C 2.898038 0.071895 0.108053 || H 2.852049 -2.055418 -0.195583 || H 2.640321 2.185742 0.383111 || H 3.974502 0.111380 0.207614 ===================================================================== (Me2CO)2 – P(V) Total energy, gas-phase: -803.785731385 Coordinates: Atom XYZ P 1.633481 -0.209417 -0.319207 || H 1.971706 -0.810588 -1.534261 || O 2.799855 0.138502 0.484953 || O 0.550326 -1.170808 0.372350 || O 0.604487 0.941903 -0.760329 || C -0.825333 -0.733632 0.132395 || C -0.677528 0.820882 -0.059995 || C -1.326229 -1.454728 -1.119052 || H -1.198731 -2.527028 -0.980083 || H -2.383110 -1.255949 -1.291061 || H -0.771663 -1.157231 -2.007729 || C -1.737784 1.450110 -0.950054 || H -2.729288 1.305396 -0.520045 || H -1.558138 2.520973 -1.030403 || H -1.725391 1.027923 -1.951240 || C -0.557080 1.585891 1.257933 || H -0.247960 2.606944 1.041794 || H -1.512703 1.619412 1.779491 || H 0.187402 1.141635 1.916067 || C -1.644602 -1.142470 1.347139 || H -1.690069 -2.228727 1.407979 || H -1.206029 -0.769217 2.268258 || H -2.664242 -0.765379 1.263343 ===================================================================== (Me2CO)2 – P(III) Total energy, gas-phase: -803.773828169 Coordinates: Atom XYZ P 1.617165 -0.383863 -0.613437 || H 3.446663 0.152693 0.447751 || O 2.509522 0.160579 0.665481 || O 0.504401 -1.250068 0.225377 || O 0.581589 0.847149 -0.913439 || C -0.841060 -0.700950 0.174281 || C -0.609809 0.832746 -0.071787 || C -1.570629 -1.395131 -0.978363 || H -1.511067 -2.472143 -0.829493 || H -2.622000 -1.111875 -1.013790 || H -1.114766 -1.159544 -1.938855 || C -1.719846 1.518917 -0.857525 || H -2.666232 1.454864 -0.319007 || H -1.476441 2.572714 -0.986063 || H -1.846461 1.078125 -1.842564 || C -0.312274 1.618557 1.207765 || H 0.046122 2.609508 0.932834 || H -1.213421 1.736734 1.809274 || H 0.454650 1.138467 1.809542 || C -1.519276 -1.030103 1.498213 || H -1.634108 -2.109285 1.590162 || H -0.935526 -0.678268 2.344194 || H -2.511627 -0.579528 1.542719 ===================================================================== (Me2CO)2 transition state Total energy, gas-phase: -803.689934452 Coordinates: Atom XYZ P 1.629446 -0.233940 -0.405032 || H 3.080146 -0.363900 -0.725568 || O 2.783387 0.150242 0.541324 || O 0.542693 -1.168550 0.350289 || O 0.587371 0.956397 -0.748024 || C -0.835437 -0.736531 0.122991 || C -0.695947 0.817526 -0.052030 || C -1.342659 -1.448256 -1.131588 || H -1.210432 -2.521219 -1.002871 || H -2.401160 -1.251063 -1.296050 || H -0.791030 -1.142176 -2.019278 || C -1.760442 1.451447 -0.934572 || H -2.751618 1.296336 -0.506719 || H -1.587009 2.524240 -1.002734 || H -1.745530 1.041018 -1.940554 || C -0.579436 1.570132 1.273925 || H -0.268490 2.593041 1.069348 || H -1.537562 1.600302 1.791874 || H 0.161701 1.117519 1.929619 || C -1.643911 -1.162981 1.339867 || H -1.683811 -2.250036 1.388578 || H -1.201426 -0.797821 2.262335 || H -2.666082 -0.789871 1.267237 ===================================================================== Ph,Oct – P(V) Total energy, gas-phase: -688.931237557 Coordinates: Atom XYZ P -1.649695 0.025589 -0.330215 || H -1.858864 -0.669298 -1.546182 || O -2.233507 1.385786 -0.277221 || C -2.314654 -1.135638 0.894167 || H -3.390855 -1.219448 0.747578 || H -1.857772 -2.119943 0.794391 || H -2.121933 -0.747733 1.893378 || C 0.155386 -0.012231 -0.154688 || C 0.898022 -1.175262 -0.368387 || C 0.809761 1.166673 0.200976 || C 2.278330 -1.161559 -0.218975 || H 0.404527 -2.094604 -0.660044 || C 2.192044 1.178191 0.352062 || H 0.227159 2.065952 0.348006 || C 2.925450 0.016110 0.144116 || H 2.848885 -2.064744 -0.388265 || H 2.695250 2.095186 0.627409 || H 4.001046 0.026816 0.259106 ===================================================================== Ph,Oct – P(III) Total energy, gas-phase: -688.919830252 Coordinates: Atom XYZ P 1.663598 -0.365291 -0.458656 || O 2.222407 1.208449 -0.470663 || H 2.538749 1.446890 -1.345480 || C 2.155845 -0.769584 1.268218 || H 1.681003 -1.704878 1.564861 || H 3.236828 -0.897690 1.312863 || H 1.853066 0.019657 1.956836 || C -0.140021 -0.108644 -0.198888 || C -1.001165 -1.185184 -0.424082 || C -0.682455 1.115031 0.198407 || C -2.371323 -1.052304 -0.231027 || H -0.599297 -2.133585 -0.761259 || C -2.053876 1.253102 0.378897 || H -0.027687 1.960562 0.359309 || C -2.900532 0.169411 0.169934 || H -3.025047 -1.896551 -0.405627 || H -2.462125 2.207740 0.684105 || H -3.967563 0.278665 0.310774 ===================================================================== Ph,Oct transition state Total energy, gas-phase: -688.833775119 Coordinates: Atom XYZ P -1.645023 0.010871 -0.389368 || O -2.224868 -1.417524 -0.006602 || H -2.458420 -0.850842 -1.273060 || C -2.261853 1.285418 0.756504 || H -1.786660 2.248421 0.575130 || H -3.338740 1.383639 0.636489 || H -2.040118 0.956367 1.774569 || C 0.153999 0.035386 -0.169014 || C 0.917383 1.194582 -0.341632 || C 0.790019 -1.166286 0.147335 || C 2.294954 1.152811 -0.184156 || H 0.440469 2.130844 -0.603348 || C 2.170456 -1.201661 0.312274 || H 0.193501 -2.060586 0.268249 || C 2.923293 -0.045812 0.145336 || H 2.880041 2.052779 -0.317802 || H 2.657011 -2.133894 0.566170 || H 3.997698 -0.076235 0.267046 ===================================================================== PhO,PhO – P(V) Total energy, gas-phase: -1031.27489705 Coordinates: Atom XYZ P -0.018867 1.255946 -0.833118 || O -0.089190 2.195000 0.285170 || O -0.809953 -0.125057 -0.650628 || O 1.408821 0.723780 -1.287841 || H -0.460677 1.750670 -2.059984 || C 2.345886 0.101410 -0.456794 || C 2.847109 0.748178 0.664016 || C 2.795192 -1.154787 -0.834056 || C 3.818428 0.106047 1.424290 || H 2.477195 1.726374 0.932212 || C 3.770400 -1.779870 -0.066769 || H 2.383115 -1.624135 -1.715571 || C 4.283069 -1.153574 1.063906 || H 4.214035 0.599592 2.301540 || H 4.127438 -2.759252 -0.354844 || H 5.041183 -1.643392 1.659051 || C -2.103754 -0.266718 -0.146731 || C -2.485237 0.300561 1.061800 || C -2.976486 -1.055047 -0.884114 || C -3.776608 0.074078 1.525585 || H -1.788029 0.912015 1.613551 || C -4.260901 -1.275955 -0.402894 || H -2.641489 -1.488879 -1.815482 || C -4.665981 -0.711248 0.801342 || H -4.083587 0.514894 2.464309 || H -4.944094 -1.891178 -0.972560 || H -5.666217 -0.884148 1.173437 ===================================================================== PhO,PhO – P(III) Total energy, gas-phase: -1031.26029438 Coordinates: Atom XYZ P 0.090874 1.630050 -0.369362 || O -0.079965 1.675899 1.269550 || O -1.418934 1.315787 -0.880027 || O 0.671538 0.089926 -0.480787 || H 0.096150 2.558228 1.611009 || C 1.988647 -0.206531 -0.173460 || C 2.961534 -0.117375 -1.162382 || C 2.312122 -0.644575 1.105516 || C 4.272239 -0.471528 -0.864250 || H 2.683389 0.218297 -2.151578 || C 3.625635 -0.997724 1.390971 || H 1.535214 -0.706521 1.853178 || C 4.608722 -0.912304 0.410753 || H 5.030143 -0.404953 -1.633181 || H 3.879661 -1.342915 2.384236 || H 5.628587 -1.190388 0.638002 || C -2.280678 0.318729 -0.431798 || C -2.290594 -0.914346 -1.069698 || C -3.169092 0.598874 0.597495 || C -3.202527 -1.880564 -0.662515 || H -1.590668 -1.104364 -1.869583 || C -4.075986 -0.376040 0.996329 || H -3.145630 1.569056 1.071234 || C -4.095616 -1.617266 0.370387 || H -3.213849 -2.842527 -1.157141 || H -4.769807 -0.161249 1.797974 || H -4.803838 -2.372420 0.682308 ===================================================================== PhO,PhO transition state Total energy, gas-phase: -1031.17599750 Coordinates: Atom XYZ P -0.060633 1.528736 -0.377170 || O -0.718376 2.841146 0.084819 || O -0.652345 0.219137 0.376059 || O 1.438103 1.499478 0.211484 || H -0.717980 2.516545 -1.283064 || C 2.314328 0.419377 0.125958 || C 2.499227 -0.382891 1.242413 || C 3.030177 0.205100 -1.043458 || C 3.419888 -1.421935 1.180792 || H 1.928262 -0.186848 2.137974 || C 3.943918 -0.841735 -1.093516 || H 2.878436 0.856616 -1.892264 || C 4.141794 -1.656466 0.015268 || H 3.571444 -2.049736 2.048342 || H 4.505499 -1.014344 -2.001569 || H 4.856626 -2.466446 -0.027016 || C -1.932646 -0.281702 0.156380 || C -2.046813 -1.563587 -0.364313 || C -3.054891 0.460372 0.501809 || C -3.310730 -2.111880 -0.541940 || H -1.152085 -2.114369 -0.617104 || C -4.313494 -0.100214 0.312586 || H -2.936563 1.452208 0.912283 || C -4.446758 -1.382741 -0.206504 || H -3.405865 -3.111224 -0.944457 || H -5.192484 0.470973 0.578914 || H -5.428839 -1.812694 -0.346244 ===================================================================== Ph,Ph – P(V) Total energy, gas-phase: -880.721993071 Coordinates: Atom XYZ P 0.027935 1.224158 -0.679905 || H -0.039313 1.110860 -2.089051 || O 0.137191 2.603768 -0.151134 || C 1.456124 0.187779 -0.247566 || C 1.541924 -1.159051 -0.605853 || C 2.503510 0.782736 0.455198 || C 2.665373 -1.900927 -0.267464 || H 0.731302 -1.635019 -1.142778 || C 3.626189 0.036296 0.796296 || H 2.425298 1.826466 0.727014 || C 3.708050 -1.303012 0.434810 || H 2.727199 -2.944011 -0.547019 || H 4.435666 0.501454 1.342518 || H 4.582000 -1.882939 0.699857 || C -1.466294 0.321683 -0.193275 || C -2.171523 -0.458526 -1.109212 || C -1.925691 0.421348 1.122100 || C -3.313483 -1.146359 -0.713344 || H -1.838934 -0.522344 -2.137826 || C -3.067248 -0.262997 1.515144 || H -1.395306 1.046546 1.827890 || C -3.759549 -1.050079 0.599143 || H -3.857381 -1.746771 -1.429963 || H -3.420801 -0.179651 2.533906 || H -4.650572 -1.580466 0.907231 ===================================================================== Ph,Ph – P(III) Total energy, gas-phase: -880.711115993 Coordinates: Atom XYZ P -0.003605 1.377303 -0.712942 || O 0.130373 2.442459 0.564709 || H -0.082635 3.333246 0.275955 || C -1.419284 0.332945 -0.173388 || C -2.444465 0.093351 -1.088552 || C -1.523093 -0.203139 1.114234 || C -3.548524 -0.677782 -0.734361 || H -2.379155 0.514707 -2.084005 || C -2.628279 -0.960086 1.473659 || H -0.736575 -0.024240 1.835217 || C -3.641058 -1.202518 0.547481 || H -4.334019 -0.860593 -1.455426 || H -2.700997 -1.367466 2.473444 || H -4.499474 -1.797987 0.828823 || C 1.403318 0.276002 -0.294706 || C 1.497862 -0.972210 -0.919270 || C 2.437198 0.684228 0.548796 || C 2.591034 -1.796631 -0.694619 || H 0.708168 -1.308281 -1.580011 || C 3.532351 -0.144403 0.775003 || H 2.378685 1.646721 1.036011 || C 3.613564 -1.384720 0.155416 || H 2.645122 -2.761404 -1.181348 || H 4.322278 0.182902 1.438273 || H 4.465945 -2.027062 0.331374 ===================================================================== Ph,Ph transition state Total energy, gas-phase: -880.624794090 Coordinates: Atom XYZ P 0.025299 1.129017 -0.836449 || H 0.039461 2.407045 -1.580939 || O 0.086551 2.575121 -0.180826 || C 1.448376 0.151384 -0.270319 || C 1.583353 -1.219736 -0.508170 || C 2.466318 0.837964 0.394971 || C 2.718080 -1.892595 -0.079979 || H 0.802304 -1.767751 -1.017215 || C 3.597389 0.156267 0.830626 || H 2.355723 1.898421 0.575520 || C 3.727094 -1.205898 0.590799 || H 2.814937 -2.954095 -0.264310 || H 4.377567 0.692104 1.354523 || H 4.610163 -1.733936 0.924631 || C -1.458109 0.238599 -0.277602 || C -1.951194 -0.891882 -0.932409 || C -2.139962 0.750127 0.827031 || C -3.096592 -1.522976 -0.464839 || H -1.454757 -1.272504 -1.815884 || C -3.283921 0.113315 1.293093 || H -1.773841 1.648907 1.305960 || C -3.761532 -1.023568 0.650822 || H -3.475942 -2.397433 -0.976251 || H -3.806939 0.510463 2.152764 || H -4.656388 -1.513433 1.010407 ===================================================================== H,OH – P(V) Total energy, gas-phase: -493.747402722 Coordinates: Atom XYZ P -0.122251 0.363917 0.017240 || H -0.066753 1.158947 1.177747 || H 0.008878 1.287368 -1.032213 || O -1.275592 -0.543788 -0.030719 || O 1.338516 -0.298950 -0.064810 || H 1.388241 -1.163157 0.360099 ===================================================================== H,OH – P(III) Total energy, gas-phase: -493.736256511 Coordinates: Atom XYZ P 0.000116 0.515097 -0.142777 || H -0.000254 1.054150 1.165325 || O -1.301523 -0.461003 0.145040 || H -1.746717 -0.701909 -0.672129 || O 1.301465 -0.460930 0.145040 || H 1.745696 -0.703235 -0.672173 ===================================================================== H,OH transition state Total energy, gas-phase: -493.648128583 Coordinates: Atom XYZ P 0.071291 0.412574 0.099386 || H -0.119297 1.344032 -0.952947 || O 1.278935 -0.542063 -0.162486 || H 1.266952 0.283478 0.970195 || O -1.367519 -0.303886 -0.089334 || H -1.508342 -1.048534 0.506518 ===================================================================== DOPO – P(V) Total energy, gas-phase: -954.797637658 Coordinates: Atom XYZ C 0.594417 -0.849975 -0.037067 || C 1.212220 -2.108401 -0.048796 || C 2.591361 -2.233058 -0.070349 || C 3.404961 -1.103560 -0.084924 || C 2.817904 0.150796 -0.085553 || C 1.429314 0.283885 -0.069970 || C -0.874751 -0.707816 -0.000731 || C -1.722529 -1.765580 0.359873 || C -3.100063 -1.632141 0.359131 || C -3.679825 -0.419176 -0.001857 || C -2.873459 0.653957 -0.342732 || C -1.493704 0.507299 -0.330481 || H 0.609239 -3.003992 -0.059891 || H 3.035841 -3.219092 -0.082778 || H 4.481269 -1.202874 -0.100352 || H 3.440964 1.036282 -0.096311 || H -1.292053 -2.708382 0.663276 || H -3.720784 -2.468914 0.647042 || H -4.755038 -0.305687 -0.005126 || H -3.289066 1.613731 -0.613314 || P 0.701943 1.920188 -0.067258 || O -0.752792 1.610254 -0.705845 || O 0.736015 2.663612 1.197372 || H 1.259617 2.607790 -1.155162 ===================================================================== DOPO – P(III) Total energy, gas-phase: -954.789028375 Coordinates: Atom XYZ H 0.256987 3.140512 1.631418 || O 0.393331 2.213503 1.411714 || O -0.785842 1.584933 -0.804482 || P 0.693906 2.020315 -0.205409 || H -3.317490 1.483533 -0.757139 || H -4.715800 -0.457598 -0.069784 || H -3.607693 -2.544793 0.701725 || H -1.169621 -2.688333 0.747039 || H 3.418106 1.178727 -0.208864 || H 4.540024 -1.023032 -0.132523 || H 3.164485 -3.087110 -0.053445 || H 0.730440 -2.950700 -0.030068 || C -1.479821 0.470939 -0.397016 || C -2.867077 0.556655 -0.431631 || C -3.636864 -0.528322 -0.047777 || C -3.016055 -1.699536 0.378914 || C -1.634466 -1.778339 0.396714 || C -0.824568 -0.706227 -0.006525 || C 1.437209 0.365105 -0.105444 || C 2.828200 0.272316 -0.144658 || C 3.460842 -0.960392 -0.107901 || C 2.687370 -2.116171 -0.058790 || C 1.304367 -2.035652 -0.034788 || C 0.646205 -0.797613 -0.041946 ===================================================================== DOPO transition state Total energy, gas-phase: -954.698691411 Coordinates: Atom XYZ C 0.531754 -0.889336 -0.044270 || C 1.097921 -2.173249 -0.015056 || C 2.469181 -2.360358 -0.023629 || C 3.333562 -1.269184 -0.066050 || C 2.800749 0.006211 -0.114163 || C 1.417801 0.205637 -0.105649 || C -0.928904 -0.689872 -0.003671 || C -1.821755 -1.732414 0.293486 || C -3.191941 -1.545557 0.305638 || C -3.723174 -0.290171 0.020965 || C -2.873849 0.765736 -0.258354 || C -1.498846 0.564562 -0.259947 || H 0.460184 -3.043798 0.002440 || H 2.867877 -3.365693 -0.003178 || H 4.404499 -1.416137 -0.071221 || H 3.459182 0.864565 -0.161913 || H -1.433576 -2.710186 0.534825 || H -3.844840 -2.373814 0.542351 || H -4.792942 -0.133204 0.026804 || H -3.249203 1.756139 -0.471303 || P 0.833685 1.905362 -0.206971 || O -0.733872 1.670581 -0.558645 || O 1.038112 2.713468 1.112921 || H 1.514626 3.217280 -0.104244 ===================================================================== H3PO – P(V) Total energy, gas-phase: -418.447042216 Coordinates: Atom XYZ P 0.000000 0.000000 0.381160 || O 0.000000 0.000000 -1.096187 || H 0.000000 1.261084 1.017364 || H 1.092131 -0.630542 1.017364 || H -1.092131 -0.630542 1.017364 ===================================================================== H3PO – P(III) Total energy, gas-phase: -418.447581040 Coordinates: Atom XYZ P 0.557866 -0.139430 -0.005999 || O -1.082801 0.153103 0.006483 || H 0.929679 0.815132 -0.990478 || H -1.566353 -0.675586 -0.027814 || H 0.931088 0.727074 1.056417 ===================================================================== H3PO transition state Total energy, gas-phase: -418.347824736 Coordinates: Atom XYZ P 0.467386 -0.000331 0.077938 || O -1.096547 0.000672 -0.151239 || H 1.137247 -1.075045 -0.565868 || H -0.512920 -0.005260 1.163258 || H 1.137258 1.079888 -0.556553 ===================================================================== CF3,CF3 – P(V) Total energy, gas-phase: -1092.76767015 Coordinates: Atom XYZ P -0.000003 0.852370 -0.389861 || H -0.000005 0.785113 -1.797559 || O -0.000012 2.165837 0.258791 || C 1.487221 -0.252433 0.013027 || C -1.487219 -0.252441 0.013029 || F 1.444332 -1.393689 -0.690919 || F 1.538406 -0.554841 1.310379 || F 2.607396 0.400313 -0.318413 || F -1.444163 -1.393837 -0.690680 || F -1.538574 -0.554584 1.310434 || F -2.607382 0.400181 -0.318710 ===================================================================== CF3,CF3 – P(III) Total energy, gas-phase: -1092.77672365 Coordinates: Atom XYZ P -0.000012 0.752956 -0.788278 || H 0.000120 1.846232 1.150112 || O -0.000058 2.039019 0.202665 || C 1.430975 -0.252132 -0.011068 || C -1.430944 -0.252203 -0.011081 || F 1.431635 -1.523209 -0.431160 || F 1.424055 -0.256285 1.336585 || F 2.589993 0.311348 -0.395145 || F -1.431793 -1.523183 -0.431294 || F -1.423895 -0.256485 1.336607 || F -2.589957 0.311512 -0.394967 ===================================================================== CF3,CF3 transition state Total energy, gas-phase: -1092.67133994 Coordinates: Atom XYZ P -0.000002 0.838179 -0.492241 || H -0.000026 2.158780 -1.126214 || O -0.000008 2.155833 0.337806 || C 1.476906 -0.274201 -0.005221 || C -1.476907 -0.274201 -0.005221 || F 1.441791 -1.451762 -0.639244 || F 1.501692 -0.496076 1.312191 || F 2.608084 0.354087 -0.346836 || F -1.441870 -1.451681 -0.639393 || F -1.501583 -0.496246 1.312169 || F -2.608099 0.354153 -0.346663 ===================================================================== Uncatalyzed continuum water P(V) and P(III) conformers and transition states ===================================================================== Method B3LYP basis 6-311++G(3df,3pd) SCRF = (solvent=Water) ==================================================================== H,ONa – P(V) Total energy: -493.316133985 Coordinates: Atom XYZ O 1.301628 -0.441284 0.000057 || H 0.000140 1.219317 -1.098720 || O -1.301571 -0.441143 -0.000075 || H 0.000085 1.219016 1.098980 || P 0.000074 0.328457 -0.000029 ===================================================================== H,ONa – P(III) Total energy: -493.278819712 Coordinates: Atom XYZ O 1.279934 -0.567179 0.112880 || H -1.694212 -0.680881 -0.689203 || O -1.330301 -0.355377 0.141716 || H 0.016509 1.157776 1.104112 || P 0.147679 0.457782 -0.155555 ===================================================================== H,ONa transition state Total energy: -493.210160104 Coordinates: Atom XYZ O 1.328042 -0.442371 0.015464 || H -1.225065 0.398297 -0.896867 || O -1.317506 -0.443698 0.129106 || H 0.094334 1.300394 1.025025 || P 0.061824 0.394060 -0.084244 =====================================================================Bu,Bu – P(V) Total energy: -497.154829653 Coordinates: Atom XYZ H 1.469219 -0.944810 -1.243020 || H 1.407511 -1.774301 0.329754 || H 2.346980 -0.275684 0.151178 || C 1.446665 -0.802595 -0.162554 || H -1.469239 -0.944715 -1.243097 || H -2.347009 -0.275668 0.151133 || H -1.407544 -1.774300 0.329626 || C -1.446693 -0.802564 -0.162623 || O 0.000016 1.562379 -0.285380 || H -0.000049 0.164206 1.690131 || P -0.000014 0.166839 0.283177 ===================================================================== Bu,Bu – P(III) Total energy: -497.132009240 Coordinates: Atom XYZ H 1.293379 -0.806362 1.327704 || H 2.337816 -0.297781 -0.022583 || H 1.432055 -1.810367 -0.132921 || C 1.399262 -0.785318 0.240835 || H -1.292875 -0.809635 1.326911 || H -1.427365 -1.814380 -0.133594 || H -2.337684 -0.304469 -0.024350 || C -1.397906 -0.789149 0.239952 || H -0.001893 1.441975 1.224479 || O -0.002462 1.546876 0.262323 || P -0.000275 0.093101 -0.556934 ===================================================================== Bu,Bu transition state Total energy: -497.050322679 Coordinates: Atom XYZ H -1.397030 -0.939388 1.233809 || H -1.403466 -1.830475 -0.308842 || H -2.349076 -0.332941 -0.145146 || C -1.430995 -0.840042 0.145194 || H 1.396991 -0.939471 1.233789 || H 2.349055 -0.333024 -0.145154 || H 1.403395 -1.830522 -0.308883 || C 1.430957 -0.840101 0.145176 || O 0.000029 1.554838 0.391654 || H 0.000024 1.495379 -0.981311 || P -0.000002 0.129154 -0.382657 ===================================================================== OH,OH – P(V) Total energy: -569.071046386 Coordinates: Atom XYZ H -1.871863 -0.712194 -0.463157 || O -0.955422 -0.993231 -0.328292 || H 1.687485 -0.384471 -1.022741 || O 1.442954 -0.408041 -0.085147 || H 0.005698 -0.041554 1.642809 || O -0.334669 1.506481 -0.173919 || P -0.001607 0.134657 0.265002 ===================================================================== OH,OH – P(III) Total energy: -569.052187661 Coordinates: Atom XYZ H 2.037571 -0.705234 -0.114937 || O 1.178978 -0.778819 0.321860 || H -2.049071 -0.662027 -0.112306 || O -1.190781 -0.758324 0.320715 || H 0.010489 1.478330 1.156704 || O 0.012876 1.484361 0.185998 || P 0.001342 0.006441 -0.508742 ===================================================================== OH,OH transition state Total energy: -568.968490212 Coordinates: Atom XYZ H 1.914619 -0.636219 -0.402350 || O 1.005676 -0.965153 -0.474605 || H -0.178059 2.131411 -0.003379 || O 0.310756 1.387104 -0.385405 || H -1.288996 -0.478005 1.043220 || O -1.479622 -0.542725 -0.329762 || P -0.107603 -0.044564 0.217531 ===================================================================== Me2C(CH2O)2 – P(V) Total energy: -764.467260289 Coordinates: Atom XYZ H -0.591132 -0.000085 2.070254 || H -2.108184 -0.883515 1.905118 || H -2.108231 0.883280 1.905203 || C -1.560932 -0.000087 1.574185 || H -2.749610 0.000061 -1.692589 || H -3.380286 0.881828 -0.296646 || H -3.380288 -0.881813 -0.296716 || C -2.817200 0.000019 -0.604086 || C -1.428775 -0.000007 0.046193 || P 1.620913 0.000022 -0.281295 || O 2.875086 -0.000013 0.493738 || H 1.802489 0.000094 -1.665033 || O 0.709963 1.260287 0.025299 || C -0.680860 1.244617 -0.438895 || H -1.121404 2.154135 -0.040794 || H -0.671597 1.298041 -1.528140 || O 0.709973 -1.260283 0.025166 || C -0.680848 -1.244571 -0.439032 || H -0.671582 -1.297872 -1.528283 || H -1.121388 -2.154137 -0.041034 ===================================================================== Me2C(CH2O)2 – P(III) Total energy: -764.448130779 Coordinates: Atom XYZ H -1.113474 -0.000082 -2.084117 || H -2.527547 0.882810 -1.507700 || H -2.527523 -0.882952 -1.507602 || C -1.908965 -0.000054 -1.339991 || H -2.144611 0.000126 2.126047 || H -3.138416 -0.881707 0.960833 || H -3.138293 0.882057 0.960801 || C -2.511012 0.000134 1.098426 || C -1.357353 0.000032 0.091001 || P 1.736883 -0.000117 -0.478535 || O 2.193258 -0.000015 1.110393 || H 3.154694 -0.000430 1.196140 || O 0.700456 -1.256506 -0.481050 || C -0.497876 -1.244235 0.342007 || H -1.041811 -2.150235 0.082542 || H -0.199689 -1.301457 1.389602 || O 0.700564 1.256358 -0.481185 || C -0.497804 1.244287 0.341834 || H -0.199649 1.301665 1.389430 || H -1.041674 2.150280 0.082206 ===================================================================== Me2C(CH2O)2 transition state Total energy: -647.684909695 Coordinates: Atom XYZ H 0.490011 0.918417 1.648416 || H -2.473931 -0.486291 -0.709575 || H -2.264272 -2.025030 0.160272 || H -1.131148 -1.582173 -1.139175 || C -1.750856 -1.203906 -0.328869 || H 1.496318 -1.816564 -0.201996 || H 2.371056 -0.734854 0.917020 || H 2.892208 -0.870197 -0.777533 || C 2.036932 -0.877480 -0.109704 || O -0.922411 -0.583496 0.687701 || O 1.189621 0.224170 -0.522436 || O -0.719874 1.830534 -0.256571 || P -0.030772 0.687136 0.378460 ===================================================================== EtO,EtO – P(III) Total energy: -647.664649685 Coordinates: Atom XYZ H -2.770821 -0.260397 -0.717295 || H -2.535124 0.054759 1.020433 || H -2.695428 -1.613524 0.429794 || C -2.306494 -0.625217 0.200361 || O -0.883530 -0.761591 0.039738 || H 1.599338 -1.871409 0.614052 || H 1.816500 -0.317382 1.458854 || H 3.072736 -0.911566 0.352186 || C 2.003000 -0.864058 0.536915 || H 0.017377 2.382883 0.509292 || O -0.038237 1.446351 0.740371 || O 1.419333 -0.181821 -0.596044 || P -0.050415 0.492583 -0.606230 ===================================================================== EtO,EtO transition state Total energy: -647.580235833 Coordinates: Atom XYZ H -2.815684 -0.216152 -0.569597 || H -2.401458 -0.099484 1.163143 || H -2.641285 -1.692751 0.405534 || C -2.276085 -0.681982 0.253807 || O -0.869781 -0.802286 -0.070204 || H 1.881821 -0.335141 1.462197 || H 3.127907 -0.859977 0.307359 || H 1.675204 -1.861516 0.558655 || C 2.063735 -0.847313 0.519848 || O 1.441650 -0.128277 -0.583704 || H -0.381750 1.930115 -0.712352 || O -0.142436 1.593342 0.617038 || P -0.020059 0.491462 -0.490388 ===================================================================== EtO,Oct – P(V) Total energy: -572.420052218 Coordinates: Atom XYZ H 2.306876 0.017967 1.010001 || H 2.376620 0.686573 -0.644868 || H 2.827819 -1.009133 -0.344888 || C 2.167678 -0.199559 -0.049307 || H -1.880475 -0.951104 -1.252437 || H -2.715948 -0.416468 0.221385 || H -1.667839 -1.853424 0.270344 || C -1.803587 -0.866147 -0.168700 || O 0.819114 -0.659376 -0.295125 || O -0.509456 1.586401 -0.264566 || H -0.266906 0.154713 1.638892 || P -0.424245 0.186625 0.244677 ===================================================================== EtO,Oct – P(III) Total energy: -572.397629931 Coordinates: Atom XYZ H -2.357029 -0.071839 1.064993 || H -2.910801 -0.799385 -0.457854 || H -2.398118 0.900583 -0.426547 || C -2.212248 -0.092558 -0.016289 || O -0.888411 -0.537820 -0.350857 || H 1.621340 -1.035465 -1.266723 || H 1.443826 -2.051288 0.187029 || H 2.620877 -0.729888 0.175716 || C 1.637539 -1.042160 -0.175799 || H 0.514438 2.233890 0.016230 || O 0.810709 1.416795 -0.402614 || P 0.383262 0.087654 0.499169 ===================================================================== EtO,Oct transition state Total energy: -572.316166885 Coordinates: Atom XYZ H 2.380496 0.016755 -1.015635 || H 2.859263 -0.950620 0.399888 || H 2.317617 0.729712 0.619177 || C 2.184921 -0.180491 0.038025 || O 0.844596 -0.692778 0.212127 || H -1.738824 -1.035381 1.239345 || H -1.623750 -1.945579 -0.293923 || H -2.696380 -0.529813 -0.177356 || C -1.750758 -0.959069 0.149249 || H -0.464374 1.503290 -0.978961 || O -0.546332 1.543084 0.389868 || P -0.415391 0.139577 -0.351314 ===================================================================== (MeO)2P(S)H – P(V) Total energy: -970.632945307 Coordinates: Atom XYZ S 0.212686 1.780976 -0.210386 || P -0.005926 0.010215 0.547093 || H 0.234474 -0.075976 1.918606 || O -1.452065 -0.646471 0.502638 || C -2.261813 -0.660078 -0.698202 || H -1.742985 -1.183494 -1.498558 || H -3.171905 -1.190110 -0.436542 || H -2.497828 0.357436 -1.001153 || O 0.888763 -1.143885 -0.103152 || C 2.287662 -0.951834 -0.413633 || H 2.653208 -1.915021 -0.755993 || H 2.398655 -0.209134 -1.200079 || H 2.835713 -0.643468 0.475382 ===================================================================== (MeO)2P(S)H – P(III) Total energy: -970.614457626 Coordinates: Atom XYZ S 0.017330 1.824533 -0.289224 || H 2.718679 -0.929886 0.704007 || H 2.659935 0.015409 -0.806149 || H 2.671270 -1.761835 -0.865633 || C 2.322455 -0.894730 -0.311610 || O 0.883937 -0.959371 -0.305437 || H -1.539345 -1.756221 -1.235096 || H -1.992775 -0.033084 -1.330593 || H -3.069027 -1.192916 -0.519172 || C -2.033407 -0.935030 -0.721226 || H -0.139621 2.539661 0.839112 || O -1.412648 -0.701938 0.561251 || P 0.056265 -0.080194 0.800673 ===================================================================== OH, Oct – P(V) Total energy: -533.112911299 Coordinates: Atom XYZ H -1.627298 1.394337 -0.166665 || H 1.747046 0.053576 -1.247768 || H 2.154115 -0.852855 0.225957 || H 2.042300 0.921957 0.280518 || C 1.629246 0.017866 -0.164707 || O -0.682792 1.259292 -0.327324 || O -0.785528 -1.347371 -0.280729 || H -0.217655 -0.016936 1.627154 || P -0.102815 -0.126185 0.235051 ===================================================================== OH,Oct – P(III) Total energy: -533.091556166 Coordinates: Atom XYZ H 1.440329 1.683270 -0.052601 || H -1.549044 -0.000819 1.265801 || H -2.108677 -0.887534 -0.174058 || H -2.109992 0.883588 -0.174984 || C -1.578822 -0.001397 0.174643 || O 0.660054 1.294033 0.360632 || O 0.662408 -1.292376 0.362887 || H 1.443624 -1.680679 -0.049443 || P 0.102607 -0.000451 -0.515786 ===================================================================== BnO,BnO – P(V) Total energy: -1109.94260858 Coordinates: Atom XYZ H 6.684470 -1.299010 -0.671314 || H 4.721353 -2.567944 -1.488310 || H 6.355757 0.694532 0.759763 || C 5.685009 -0.980005 -0.407484 || H 2.439455 -1.842754 -0.876574 || C 4.581608 -1.693147 -0.867622 || H 4.071559 1.418139 1.364475 || C 5.500637 0.140736 0.396264 || C 3.297970 -1.285543 -0.523797 || C 4.215296 0.548027 0.736779 || C 3.104502 -0.160255 0.278465 || H -5.118826 -3.675527 0.432864 || H -4.229884 -2.456851 2.396584 || H -4.884540 -2.702697 -1.832004 || C -4.624068 -2.722591 0.300773 || H -3.106313 -0.277391 2.093083 || C -4.123761 -2.038306 1.404758 || H -3.760494 -0.522086 -2.129891 || C -4.492342 -2.176258 -0.972281 || C -3.491353 -0.812100 1.234190 || C -3.859751 -0.949300 -1.140138 || C -3.352239 -0.258905 -0.039276 || H -0.147785 2.584018 -1.588882 || H 1.709524 0.865562 1.550033 || H 1.037500 -0.553568 0.712791 || C 1.719501 0.289446 0.627631 || H -3.017026 1.581314 -1.098687 || H -2.753156 1.681381 0.657577 || C -2.648694 1.051141 -0.222146 || O 1.227809 1.151922 -0.457253 || O -1.220962 0.784089 -0.430634 || O -0.296808 2.855815 0.798598 || P -0.135446 1.941065 -0.354574 ===================================================================== EtO,Ph – P(V) Total energy: -764.210656881 Coordinates: Atom XYZ H 4.292366 -0.488142 -0.457158 || H 3.358406 1.788514 -0.714150 || H 2.812854 -2.371327 0.167695 || C 3.236511 -0.315431 -0.297560 || H 0.949268 2.184130 -0.347543 || C 2.712820 0.964563 -0.442741 || H 0.408659 -1.985034 0.532432 || C 2.405450 -1.376094 0.053874 || C 1.356281 1.188698 -0.236860 || C 1.050033 -1.157948 0.259057 || C 0.518719 0.127037 0.109416 || H -3.562158 -1.078927 0.800609 || H -3.517018 -1.954939 -0.747303 || H -3.935475 -0.224052 -0.722273 || C -3.330669 -1.002171 -0.261814 || H -1.503511 0.054629 1.728287 || O -1.662797 1.827580 0.120746 || O -1.924271 -0.713351 -0.450110 || P -1.222436 0.434155 0.407165 ===================================================================== EtO,Ph – P(III) Total energy: -764.189628184 Coordinates: Atom XYZ H 4.271113 -0.613937 -0.288225 || H 3.440693 1.719602 -0.296729 || H 2.677727 -2.484982 0.025078 || C 3.216304 -0.412556 -0.157366 || H 1.045147 2.180925 0.002746 || C 2.750007 0.897901 -0.161697 || H 0.280874 -2.030627 0.325430 || C 2.321397 -1.463532 0.019146 || C 1.394091 1.157675 0.006308 || C 0.965822 -1.205220 0.187060 || C 0.485301 0.108306 0.169971 || H -3.926814 -0.372882 -0.663087 || H -3.516720 -1.216995 0.851192 || H -3.426130 -2.076940 -0.701731 || C -3.276344 -1.119994 -0.208144 || H -2.126252 2.372906 -0.105974 || O -1.443307 1.780742 -0.444333 || O -1.893212 -0.766077 -0.391339 || P -1.275731 0.451845 0.526632 ===================================================================== EtO,Ph transition state Total energy: -764.105071082 Coordinates: Atom XYZ H -4.123071 -0.319519 0.474901 || H -3.008848 1.808154 1.070001 || H -2.833493 -2.134525 -0.604704 || C -3.071048 -0.182198 0.263945 || H -0.609907 2.126680 0.576685 || C -2.446020 1.014167 0.598250 || H -0.436511 -1.829799 -1.087390 || C -2.346258 -1.204612 -0.344768 || C -1.094908 1.194460 0.321954 || C -0.996631 -1.032254 -0.617217 || C -0.361870 0.167065 -0.275086 || H 1.034685 -1.606113 1.470301 || H 2.468156 -0.624498 1.880803 || H 2.668513 -2.275091 1.246766 || C 2.063721 -1.374638 1.204276 || H 2.116903 1.571818 -1.279600 || O 1.897338 1.732731 0.076754 || O 2.140597 -0.901775 -0.167679 || P 1.385532 0.423360 -0.667900 ===================================================================== OH,Ph – P(V) Total energy: -724.903734778 Coordinates: Atom XYZ H 3.966878 -0.003113 0.208374 || H 2.735985 2.142344 0.274159 || H 2.733954 -2.131175 -0.062370 || C 2.889046 0.004987 0.117441 || H 0.276758 2.161776 0.068563 || C 2.198348 1.211758 0.154781 || H 0.280032 -2.119803 -0.267361 || C 2.196642 -1.193155 -0.035298 || C 0.813507 1.224034 0.038645 || C 0.812987 -1.185920 -0.150785 || C 0.113311 0.024562 -0.111363 || H -1.991654 -1.291364 1.415614 || O -2.237303 -1.234012 0.480559 || O -2.283273 1.356621 0.084597 || H -1.983101 -0.351755 -1.591423 || P -1.674153 0.051190 -0.289486 ===================================================================== OH,Ph – P(III) Total energy: -724.882881482 Coordinates: Atom XYZ H -3.949548 0.399392 0.059235 || H -2.393679 2.322069 0.164538 || H -3.057795 -1.903850 -0.109120 || C -2.881045 0.232030 0.032214 || H 0.038301 1.951356 0.099457 || C -2.005239 1.314935 0.090871 || H -0.620233 -2.280945 -0.176962 || C -2.381415 -1.060970 -0.062872 || C -0.633419 1.104424 0.054496 || C -1.005435 -1.271780 -0.100332 || C -0.121667 -0.194176 -0.042167 || H 2.929036 0.420977 -1.607641 || O 2.081870 0.618708 -1.188924 || O 2.059866 0.190937 1.344399 || H 2.892238 -0.150483 1.694966 || P 1.670112 -0.548762 -0.087815 ===================================================================== (Me2CO)2 – P(V) Total energy: -803.800875149 Coordinates: Atom XYZ H -2.657867 -0.747991 1.260093 || H -1.208038 -0.770479 2.274319 || H -1.702200 -2.224617 1.398048 || C -1.644391 -1.138112 1.349310 || H 0.152405 1.147599 1.943764 || H -1.541843 1.622284 1.770129 || H -0.272095 2.615073 1.053344 || C -0.576586 1.591888 1.267932 || H -1.694100 1.026963 -1.953740 || H -1.564443 2.520608 -1.016819 || H -2.721854 1.279420 -0.534830 || C -1.728752 1.445879 -0.951387 || H -0.755521 -1.158553 -2.000818 || H -2.367986 -1.246720 -1.284193 || H -1.192711 -2.523297 -0.964834 || C -1.312741 -1.451043 -1.111925 || C -0.683873 0.825776 -0.044354 || C -0.829181 -0.726898 0.138618 || O 0.628667 0.958901 -0.735718 || O 0.570295 -1.163673 0.388504 || O 2.826490 0.103724 0.430140 || H 1.946014 -0.824937 -1.570566 || P 1.621689 -0.227398 -0.356777 ===================================================================== (Me2CO)2 – P(III) Total energy: -803.783370330 Coordinates: Atom XYZ H -2.523574 -0.572361 1.521788 || H -0.964222 -0.664021 2.352421 || H -1.649398 -2.102344 1.588825 || C -1.531440 -1.023066 1.497514 || H 0.418406 1.140333 1.841656 || H -1.243273 1.739744 1.803232 || H 0.027955 2.615033 0.950521 || C -0.331449 1.622260 1.218997 || H -1.837059 1.074395 -1.841362 || H -1.484350 2.572701 -0.975158 || H -2.666588 1.438069 -0.321613 || C -1.719102 1.515413 -0.854765 || H -1.091259 -1.166327 -1.933425 || H -2.604451 -1.103959 -1.019232 || H -1.508643 -2.470494 -0.816027 || C -1.555933 -1.393791 -0.974857 || C -0.616287 0.836223 -0.058909 || C -0.844600 -0.694782 0.181365 || O 0.594996 0.857273 -0.898040 || O 0.518265 -1.240370 0.247724 || O 2.557319 0.130100 0.624381 || H 3.490960 0.129982 0.374262 || P 1.619299 -0.389717 -0.626028 ===================================================================== Ph,Me – P(V) Total energy: -688.945905471 Coordinates: Atom XYZ H 4.000202 0.026579 0.266017 || H 2.684141 2.077404 0.696087 || H 2.857283 -2.048777 -0.451877 || C 2.925286 0.015282 0.145638 || H 0.231886 2.054214 0.415695 || C 2.186405 1.167988 0.387873 || H 0.410803 -2.078921 -0.732499 || C 2.283311 -1.153011 -0.257354 || C 0.804292 1.155566 0.231441 || C 0.903398 -1.168835 -0.414142 || C 0.156512 -0.013701 -0.167319 || H -2.130518 -0.660815 1.904781 || H -1.854851 -2.083573 0.870205 || H -3.392593 -1.197690 0.769087 || C -2.318364 -1.098830 0.924946 || O -2.251259 1.345556 -0.380673 || H -1.844586 -0.751901 -1.542135 || P -1.642720 -0.028901 -0.352540 ===================================================================== Ph,Me – P(III) Total energy: -688.925752443 Coordinates: Atom XYZ H -3.975756 0.054402 0.345042 || H -2.602493 2.093839 0.646552 || H -2.889482 -2.065574 -0.343076 || C -2.906895 0.019355 0.182281 || H -0.176341 2.020976 0.275080 || C -2.135539 1.163389 0.351197 || H -0.464607 -2.144122 -0.729042 || C -2.296276 -1.171454 -0.204145 || C -0.759286 1.119564 0.141916 || C -0.924277 -1.213413 -0.418340 || C -0.136077 -0.070818 -0.236676 || H 1.871456 -0.653481 1.828711 || H 3.276776 -1.242884 0.901597 || H 1.755333 -2.141617 0.861604 || C 2.191184 -1.142925 0.907080 || H 2.067518 1.603395 0.693984 || O 2.226663 1.326092 -0.219661 || P 1.668450 -0.192283 -0.576260 ===================================================================== Ph,Me transition state Total energy: -688.843525803 Coordinates: Atom XYZ H 4.007231 -0.072788 0.238386 || H 2.700356 -2.167299 0.422969 || H 2.847106 2.072140 -0.191208 || C 2.931065 -0.051587 0.131770 || H 0.247426 -2.120713 0.167157 || C 2.197517 -1.228122 0.235366 || H 0.403598 2.131172 -0.434677 || C 2.279015 1.155263 -0.110622 || C 0.814268 -1.203087 0.092858 || C 0.897889 1.187338 -0.246280 || C 0.153498 0.006320 -0.137647 || H -2.031770 1.118547 1.719970 || H -3.347838 1.413332 0.551886 || H -1.812725 2.292793 0.395646 || C -2.268789 1.344691 0.677451 || H -2.466133 -0.970481 -1.139314 || O -2.246050 -1.409931 0.148106 || P -1.642521 0.000688 -0.357697 ===================================================================== PhO,PhO – P(V) Total energy: -1031.28559888 Coordinates: Atom XYZ H 5.590119 -1.599444 0.415737 || H 5.259891 0.463941 -0.913522 || H 3.630534 -2.781367 1.363883 || C 4.593306 -1.213544 0.253045 || H 2.967680 1.343265 -1.292914 || C 4.408380 -0.054444 -0.494381 || H 1.340511 -1.894595 0.977599 || C 3.493107 -1.878182 0.785310 || C 3.129315 0.447353 -0.711134 || C 2.207576 -1.389029 0.576926 || C 2.049099 -0.231291 -0.168500 || H -5.083141 -2.322114 -0.021651 || H -5.008904 -0.577678 1.735456 || H -3.401935 -2.311442 -1.840357 || C -4.316816 -1.559776 -0.046487 || H -3.249110 1.177126 1.668033 || C -4.275680 -0.580127 0.940600 || H -1.649008 -0.553404 -1.900727 || C -3.372290 -1.554808 -1.068302 || C -3.293145 0.404475 0.913612 || C -2.384474 -0.576292 -1.109909 || C -2.362594 0.386469 -0.113425 || H -0.136413 0.720658 1.718273 || O -1.409283 1.421257 -0.175052 || O 0.746724 0.230413 -0.428461 || O 0.694554 2.649286 0.520605 || P 0.034613 1.333808 0.479139 ===================================================================== PhO,PhO – P(III) Total energy: -1031.26975541 Coordinates: Atom XYZ H -5.293629 -1.919722 -0.792404 || H -5.109297 0.550317 -0.851474 || H -3.370630 -3.273622 -0.007395 || C -4.378649 -1.434965 -0.481128 || H -3.031252 1.661726 -0.113550 || C -4.274049 -0.049238 -0.515383 || H -1.270368 -2.155813 0.695492 || C -3.298607 -2.194802 -0.039383 || C -3.101676 0.583146 -0.109988 || C -2.118891 -1.577645 0.357453 || C -2.028485 -0.190743 0.318120 || H 4.878576 -2.357447 -0.661825 || H 4.618420 -0.346618 -2.085157 || H 3.481213 -2.616064 1.367702 || C 4.155399 -1.597388 -0.400184 || H 2.967981 1.402559 -1.474121 || C 4.008974 -0.468269 -1.199933 || H 1.823261 -0.866316 1.964094 || C 3.370423 -1.742456 0.739689 || C 3.083533 0.515657 -0.866941 || C 2.438237 -0.768182 1.080923 || C 2.304886 0.352776 0.272027 || H -0.616457 3.614668 0.105421 || O 1.408727 1.354152 0.653579 || O -0.844651 0.386234 0.762850 || O -0.497048 2.854328 0.690392 || P -0.035341 1.524270 -0.127245 ===================================================================== PhO,PhO transition state Total energy: -1031.18222988 Coordinates: Atom XYZ H -4.655658 -2.392523 0.982156 || H -4.161997 -0.369603 2.323601 || H -3.628439 -2.666804 -1.255385 || C -3.990007 -1.633697 0.594623 || H -2.646118 1.377533 1.424654 || C -3.712515 -0.498166 1.348368 || H -2.099232 -0.920810 -2.141205 || C -3.413047 -1.788440 -0.662337 || C -2.859900 0.484877 0.855186 || C -2.555586 -0.817129 -1.167214 || C -2.291065 0.304440 -0.396898 || H 5.483806 -1.309102 0.822934 || H 3.676764 -1.242457 2.515741 || H 4.992088 -0.705038 -1.528108 || C 4.483544 -1.014525 0.536918 || H 1.378720 -0.567748 1.852508 || C 3.468728 -0.977262 1.488137 || H 2.690199 -0.036000 -2.182175 || C 4.207786 -0.675334 -0.784097 || C 2.179384 -0.598880 1.127926 || C 2.923212 -0.297462 -1.159682 || C 1.927872 -0.263190 -0.194160 || H 0.657946 2.933450 -0.278808 || O 0.620905 0.066670 -0.579112 || O -1.470624 1.310425 -0.940885 || O 0.251664 2.209260 0.852659 || P 0.064613 1.586764 -0.561785 ===================================================================== Ph,Ph – P(V) Total energy: -880.737217245 Coordinates: Atom XYZ H -4.644881 -1.478418 1.042260 || H -4.099555 -1.528315 -1.370678 || H -3.154542 -0.296266 2.625265 || C -3.753447 -0.985266 0.678745 || H -2.068091 -0.398675 -2.201369 || C -3.447491 -1.015416 -0.676949 || H -1.120528 0.826279 1.805869 || C -2.915476 -0.319441 1.570800 || C -2.302175 -0.379374 -1.144925 || C -1.769986 0.313276 1.108564 || C -1.457988 0.285479 -0.254424 || H 4.544519 -1.827895 0.889814 || H 4.218753 0.506543 1.642547 || H 2.903576 -2.876181 -0.638706 || C 3.683067 -1.266321 0.554204 || H 2.255400 1.791389 0.870796 || C 3.500873 0.045268 0.978039 || H 0.938260 -1.602686 -1.404279 || C 2.759856 -1.857502 -0.305136 || C 2.394688 0.769747 0.545751 || C 1.653143 -1.138776 -0.736439 || C 1.465673 0.178703 -0.310022 || O 0.102507 2.573682 -0.513681 || H -0.047222 0.854271 -2.244738 || P 0.022675 1.116372 -0.865757 ===================================================================== Ph,Ph – P(III) Total energy: -880.719033506 Coordinates: Atom XYZ H 4.521011 -1.929221 -0.077949 || H 4.353695 0.048475 1.405097 || H 2.684961 -2.429337 -1.666900 || C 3.651100 -1.287768 -0.122296 || H 2.383483 1.511713 1.301038 || C 3.556638 -0.178560 0.709428 || H 0.709433 -0.975719 -1.772935 || C 2.619326 -1.567821 -1.015591 || C 2.437882 0.648805 0.651258 || C 1.502891 -0.744078 -1.073206 || C 1.393432 0.370218 -0.232752 || H -4.472340 -1.980192 0.586130 || H -2.618694 -1.870463 2.224592 || H -4.385682 -0.605089 -1.470279 || C -3.625817 -1.332128 0.402295 || H -0.682344 -0.412066 1.804811 || C -2.582665 -1.270310 1.325077 || H -2.462304 0.885238 -1.878078 || C -3.577600 -0.561264 -0.752452 || C -1.492377 -0.444763 1.086499 || C -2.489548 0.277195 -0.982785 || C -1.435666 0.341159 -0.069773 || H 0.101103 1.916303 1.774755 || O 0.035605 2.419420 0.950214 || P -0.048497 1.498070 -0.422823 ===================================================================== H,OH – P(V) Total energy: -493.764728161 Coordinates: Atom XYZ H -1.489255 -1.033694 0.511482 || O -1.273079 -0.393590 -0.182170 || H 0.016620 1.055441 1.204556 || O 1.349453 -0.482366 -0.078794 || H 0.000774 1.302292 -1.023774 || P 0.124280 0.356935 -0.003726 ===================================================================== H,OH – P(III) Total energy: -493.747817599 Coordinates: Atom XYZ H 1.715680 -0.724296 -0.683029 || O 1.298246 -0.452668 0.144093 || H -1.716345 -0.723564 -0.683019 || O -1.298786 -0.452109 0.144098 || H 0.000044 1.060349 1.178968 || P -0.000056 0.534459 -0.132785 ===================================================================== H,OH transition state Total energy: -493.660705835 Coordinates: Atom XYZ H -1.541087 -1.014026 0.553329 || O -1.343363 -0.347893 -0.121203 || H 1.252196 0.245831 0.977675 || O 1.311391 -0.505383 -0.184751 || H -0.112802 1.347739 -0.951260 || P 0.055685 0.419333 0.097542 ===================================================================== DOPO – P(V) Total energy: -954.812168101 Coordinates: Atom XYZ H 1.272851 2.627298 -1.145698 || O 0.738665 2.659002 1.197358 || O -0.756239 1.628041 -0.680936 || P 0.713963 1.911806 -0.086723 || H -3.296225 1.617722 -0.597301 || H -4.759712 -0.308742 -0.013715 || H -3.722951 -2.480095 0.614149 || H -1.295794 -2.719728 0.634381 || H 3.446056 1.037109 -0.140918 || H 4.481912 -1.205186 -0.123490 || H 3.033462 -3.218163 -0.057491 || H 0.610365 -3.004632 -0.013629 || C -1.499457 0.507362 -0.313578 || C -2.877371 0.657740 -0.331035 || C -3.684462 -0.420920 -0.005136 || C -3.102658 -1.637186 0.343386 || C -1.724276 -1.770813 0.349052 || C -0.875614 -0.705993 0.007196 || C 1.433412 0.282991 -0.070453 || C 2.823155 0.152737 -0.102976 || C 3.406244 -1.103545 -0.093726 || C 2.590596 -2.231525 -0.054232 || C 1.210670 -2.107651 -0.022501 || C 0.594412 -0.848484 -0.023788 ===================================================================== DOPO – P(III) Total energy: -954.798020627 Coordinates: Atom XYZ O 0.384294 -2.359663 1.382739 || O -0.792249 -1.593197 -0.804082 || H 0.159736 -1.596736 1.935238 || P 0.690336 -2.033598 -0.199903 || H -3.331252 -1.481596 -0.726514 || H -4.715384 0.474526 -0.059672 || H -3.593348 2.572916 0.664053 || H -1.155801 2.710745 0.693574 || H 3.417721 -1.201121 -0.198296 || H 4.548324 0.994697 -0.120048 || H 3.184328 3.066787 -0.049832 || H 0.749986 2.947437 -0.034586 || C -1.485616 -0.465606 -0.396092 || C -2.872308 -0.552365 -0.418751 || C -3.636199 0.542107 -0.046041 || C -3.006984 1.718422 0.355998 || C -1.624138 1.794162 0.366571 || C -0.820172 0.710528 -0.022181 || C 1.437456 -0.376160 -0.113986 || C 2.830733 -0.292559 -0.141966 || C 3.468687 0.938176 -0.103002 || C 2.701398 2.098983 -0.059232 || C 1.316716 2.028095 -0.042752 || C 0.652837 0.792780 -0.055361 ===================================================================== DOPO transition state Total energy: -954.709515441 Coordinates: Atom XYZ H 1.515868 3.222016 -0.088461 || O 1.064300 2.697833 1.112239 || O -0.739584 1.691682 -0.525158 || P 0.839824 1.895247 -0.233922 || H -3.260254 1.763348 -0.436011 || H -4.798410 -0.135740 0.027839 || H -3.845746 -2.386355 0.496649 || H -1.435616 -2.722011 0.482325 || H 3.465059 0.863799 -0.217797 || H 4.405731 -1.416439 -0.084918 || H 2.866443 -3.360897 0.047406 || H 0.461833 -3.040905 0.065019 || C -1.506632 0.567024 -0.240562 || C -2.879618 0.771522 -0.237823 || C -3.728506 -0.291443 0.021751 || C -3.194014 -1.551302 0.281131 || C -1.822824 -1.737922 0.268039 || C -0.930285 -0.686951 -0.004541 || C 1.420872 0.205202 -0.125392 || C 2.805213 0.008565 -0.143719 || C 3.335248 -1.267357 -0.072437 || C 2.469170 -2.355915 0.003573 || C 1.096751 -2.169766 0.016886 || C 0.531408 -0.886667 -0.040950 ===================================================================== H3PO – P(V) Total energy: -418.461181940 Coordinates: Atom XYZ H -1.101701 -0.635961 1.004587 || H 1.101701 -0.635961 1.004587 || H 0.000000 1.272022 1.004715 || O 0.000000 -0.000062 -1.088869 || P 0.000000 -0.000038 0.412045 ===================================================================== H3PO – P(III) Total energy: -418.452433893 Coordinates: Atom XYZ H -0.857394 0.840640 -1.018163 || H 1.480477 0.793859 0.008522 || H -0.858041 0.813159 1.040006 || O 1.091962 -0.089516 -0.000977 || P -0.568697 -0.108731 -0.001504 ===================================================================== H3PO transition state Total energy: -418.357161713 Coordinates: Atom XYZ H 1.125029 1.088930 -0.557900 || H -0.526665 -0.004863 1.147903 || H 1.125151 -1.084104 -0.567670 || O -1.093218 0.000506 -0.142874 || P 0.502127 -0.000544 0.088077 ===================================================================== CF3,CF3 – P(V) Total energy: -1092.77247406 Coordinates: Atom XYZ F -2.612173 0.414503 -0.275724 || F -1.497967 -0.584446 1.291662 || F -1.488844 -1.387635 -0.723613 || F 2.611722 0.386628 -0.332315 || F 1.534504 -0.492544 1.329459 || F 1.449483 -1.420544 -0.631124 || C -1.487246 -0.258602 -0.005935 || C 1.486520 -0.249188 0.015330 || O -0.007118 2.131419 0.287292 || H 0.010609 0.823100 -1.828877 || P 0.000506 0.839297 -0.426638 ===================================================================== CF3,CF3 – P(III) Total energy: -1092.77871091 Coordinates: Atom XYZ F -2.594761 0.327015 -0.359766 || F -1.437851 -0.312226 1.348046 || F -1.422402 -1.497405 -0.469687 || F 2.575055 0.393592 -0.255009 || F 1.369123 -0.496929 1.300473 || F 1.494731 -1.452179 -0.641972 || C -1.428061 -0.239741 0.008095 || C 1.420493 -0.260835 -0.020492 || O 0.008808 1.973526 0.361732 || H 0.019212 2.848498 -0.049927 || P -0.004349 0.785037 -0.747405 ===================================================================== CF3,CF3 transition state Total energy: -1092.67358795 Coordinates: Atom XYZ F -2.612343 0.347978 -0.344925 || F -1.483293 -0.477435 1.309034 || F -1.454815 -1.462854 -0.626861 || F 2.612336 0.347956 -0.345012 || F 1.483336 -0.477405 1.309008 || F 1.454780 -1.462870 -0.626864 || C -1.473898 -0.273934 -0.015609 || C 1.473896 -0.273936 -0.015640 || O 0.000004 2.123700 0.356082 || H -0.000022 2.193743 -1.108323 || P -0.000005 0.831922 -0.529756 ===================================================================== H2O.log Total energy, gas-phase: -76.4645115460 Coordinates: Atom XYZ H 0.762716 -0.467856 0.000000 || O 0.000000 0.116984 0.000000 || H -0.762716 -0.468014 0.000000 ===================================================================== H2O-Catalyzed P(V), P(III), and TS; Gas-Phase Optimization ===================================================================== Method B3LYP basis 6-311++G(3df,3pd) ==================================================================== Bu,Bu – P(V) – bound to water Total energy, gas-phase: -573.616719975 Coordinates: Atom XYZ P 0.765348 0.000000 0.382101 || H 2.019058 0.000003 1.035034 || O -0.388438 -0.000004 1.324755 || C 0.847589 -1.449374 -0.695879 || H 1.727608 -1.413325 -1.338106 || H 0.885476 -2.346976 -0.080667 || H -0.054511 -1.480412 -1.306475 || C 0.847581 1.449379 -0.695874 || H 0.885463 2.346979 -0.080659 || H 1.727599 1.413337 -1.338102 || H -0.054520 1.480414 -1.306469 || H -1.958372 -0.000003 0.318123 || O -2.535726 -0.000002 -0.468282 || H -3.435731 -0.000004 -0.135460 ===================================================================== Bu,Bu – P(III) – bound to water Total energy, gas-phase: -573.600930197 Coordinates: Atom XYZ P -0.348513 -0.004220 -0.337660 || O 0.412845 -0.036591 1.131611 || H 1.371953 -0.015804 0.991345 || C -1.491702 1.414804 -0.089524 || H -0.921600 2.342701 -0.081146 || H -2.203047 1.457806 -0.915685 || H -2.036588 1.322626 0.851263 || C -1.539603 -1.387022 -0.112214 || H -2.260074 -1.384660 -0.931442 || H -1.005032 -2.335738 -0.130104 || H -2.071893 -1.296212 0.835919 || O 2.927011 0.087328 -0.252947 || H 3.539298 -0.639041 -0.399639 || H 2.283662 0.039022 -0.974498 ===================================================================== Bu,Bu water-catalyzed transition state Total energy, gas-phase: -573.554114548 Coordinates: Atom XYZ P -0.254834 -0.004890 -0.155290 || O 0.608512 -0.022608 1.158522 || H 1.640496 0.000274 0.641657 || C -1.348125 1.447530 -0.140518 || H -0.737061 2.347999 -0.124170 || H -1.974276 1.459970 -1.032695 || H -1.983096 1.433258 0.746087 || C -1.387626 -1.427813 -0.149955 || H -2.022704 -1.410280 -1.035680 || H -0.806279 -2.347990 -0.149301 || H -2.013715 -1.405471 0.742792 || O 2.403791 0.095830 -0.427638 || H 2.916930 -0.700078 -0.594471 || H 1.118295 -0.008408 -0.969099 ===================================================================== OH,OH – P(V) – bound to water Total energy, gas-phase: -645.535017359 Coordinates: Atom XYZ P 0.668229 0.065717 -0.335903 || O -0.122922 1.295224 -0.128684 || H -1.940093 0.743448 0.219389 || H 1.290850 -0.057568 -1.575343 || O -2.511717 -0.036101 0.357848 || H -3.268928 0.068654 -0.224077 || O -0.171434 -1.262684 -0.175042 || H -1.125372 -1.060258 -0.007304 || O 1.956003 -0.099744 0.585597 || H 1.820666 0.146409 1.508132 ===================================================================== OH,OH – P(III) – bound to water Total energy, gas-phase: -645.510858015 Coordinates: Atom XYZ P -0.638332 0.031514 -0.487465 || O 0.374142 -0.686015 0.586137 || H 1.314726 -0.496593 0.407163 || H 3.373410 -0.435594 -0.837534 || O 3.048886 -0.058442 -0.014049 || H 3.201729 0.888988 -0.084235 || O -0.887245 1.493530 0.204770 || H -1.101485 1.464006 1.147365 || O -1.959991 -0.819505 -0.038160 || H -1.819745 -1.330064 0.769635 ===================================================================== Me2C(CH2O)2 – P(V) – bound to water Total energy, gas-phase: -840.927369610 Coordinates: Atom XYZ H -1.220406 0.073313 -2.153073 || H -0.072529 1.136358 -1.312651 || C -0.630364 0.201532 -1.248258 || O 0.316155 -0.903423 -1.250371 || H -0.072553 1.136942 1.312220 || H -1.220275 0.074053 2.153066 || C -0.630304 0.202048 1.248173 || O 0.316355 -0.902803 1.250621 || H 1.554136 -2.424147 0.000420 || O 2.484195 -0.203481 -0.000266 || P 1.287535 -1.058723 0.000095 || C -1.526480 0.183830 -0.000019 || C -2.369993 1.465541 -0.000257 || H -3.014104 1.502143 -0.880015 || H -3.014392 1.502261 0.879286 || H -1.742078 2.356783 -0.000215 || C -2.434535 -1.053359 0.000240 || H -3.076921 -1.056312 0.881990 || H -3.077071 -1.056602 -0.881406 || H -1.859647 -1.977500 0.000346 || H 2.171091 1.634696 -0.000072 || O 1.696647 2.486675 -0.000004 || H 2.374954 3.165562 -0.000436 ===================================================================== Me2C(CH2O)2 – P(III) - bound to water Total energy, gas-phase: -840.905977049 Coordinates: Atom XYZ H -1.191353 1.314308 -1.519977 || H -1.662538 2.173522 -0.048432 || C -1.212905 1.254646 -0.424714 || O 0.124298 1.222023 0.085397 || H -1.770074 -2.134709 -0.095042 || H -1.254871 -1.268750 -1.547733 || C -1.274860 -1.231627 -0.451468 || O 0.061482 -1.277100 0.059213 || H 4.747448 -0.069111 -1.074973 || O 2.079940 -0.089666 0.820821 || P 1.052861 -0.047827 -0.414121 || C -2.032009 0.026278 0.011483 || C -2.209807 0.014759 1.535003 || H -2.745446 0.906590 1.865375 || H -2.786427 -0.857512 1.847936 || H -1.248816 -0.012704 2.043468 || C -3.396194 0.067242 -0.685023 || H -3.997535 -0.801310 -0.411365 || H -3.954691 0.957979 -0.392535 || H -3.295192 0.076257 -1.772039 || H 3.007983 -0.084830 0.518597 || O 4.726860 0.006708 -0.115771 || H 5.172597 0.834169 0.089565 ===================================================================== Me2C(CH2O)2 water-catalyzed transition state Total energy, gas-phase: -840.857324398 Coordinates: Atom XYZ H -0.915386 1.491768 -1.335896 || H -1.565103 2.155403 0.168735 || C -1.064594 1.292808 -0.269047 || O 0.213947 1.207342 0.381885 || H -1.594902 -2.110463 -0.421134 || H -0.933778 -1.073174 -1.691059 || C -1.082703 -1.168186 -0.610132 || O 0.195946 -1.279467 0.037699 || H 2.568873 0.138887 -1.068973 || O 2.239364 -0.173585 1.092465 || P 1.205396 -0.012952 -0.022589 || C -1.903200 0.018778 -0.082181 || C -2.254403 -0.184023 1.397825 || H -2.832931 0.661551 1.773088 || H -2.855613 -1.085260 1.527638 || H -1.361388 -0.281981 2.011104 || C -3.180013 0.144952 -0.921071 || H -3.793266 -0.752474 -0.828560 || H -3.782558 0.989873 -0.584564 || H -2.956037 0.291691 -1.979202 || H 3.296217 -0.072637 0.310012 || O 3.769345 0.036083 -0.738904 || H 4.205593 0.892138 -0.819873 ===================================================================== EtO,EtO – P(V) – bound to water Total energy, gas-phase: -724.150603417 Coordinates: Atom XYZ P -0.563503 0.413024 0.644643 || O 0.421031 -0.523381 1.211730 || O -1.892366 -0.193053 0.046893 || O -0.017810 1.323205 -0.535543 || C -1.866265 -1.236267 -0.948569 || H -2.896404 -1.548495 -1.086873 || H -1.466359 -0.849926 -1.884323 || H -1.264863 -2.074519 -0.602532 || C 1.367328 1.725447 -0.624151 || H 1.462352 2.259580 -1.564580 || H 1.619191 2.392376 0.200013 || H 2.018407 0.854906 -0.616715 || H -1.116952 1.292877 1.574662 || H 1.816648 -1.342424 0.317301 || O 2.505842 -1.606240 -0.317807 || H 3.140575 -2.119068 0.187530 ===================================================================== EtO,EtO – P(III) – bound to water Total energy, gas-phase: -724.132353610 Coordinates: Atom XYZ P 0.083801 0.053831 -0.587067 || O -0.772104 0.134589 0.808948 || O 0.661262 -1.454656 -0.595826 || O 1.443103 0.807175 -0.058986 || C 1.362406 -2.046825 0.507609 || H 1.439777 -3.109904 0.293090 || H 2.357576 -1.615312 0.598096 || H 0.814234 -1.898259 1.437136 || C 1.400913 2.209636 0.185760 || H 2.426935 2.542902 0.323589 || H 0.964792 2.748093 -0.660507 || H 0.823954 2.428810 1.085048 || H -3.502067 0.263188 -0.910594 || H -1.729337 0.157299 0.627765 || O -3.509143 0.177485 0.048293 || H -4.017735 -0.617890 0.232738 ===================================================================== EtO,EtO water-catalyzed transition state Total energy, gas-phase: -724.080451308 Coordinates: Atom XYZ P 0.226891 -0.101233 -0.108331 || O 1.097429 0.445491 1.034338 || O -0.680204 1.062134 -0.757439 || O -0.846026 -1.089122 0.594485 || C -1.413629 1.983369 0.070901 || H -2.186163 1.461948 0.635714 || H -0.739440 2.488784 0.760313 || H -1.872752 2.704938 -0.599040 || C -1.784048 -1.812027 -0.207739 || H -2.313945 -2.485491 0.460322 || H -2.495358 -1.135802 -0.683369 || H -1.274648 -2.396140 -0.976626 || H 1.703508 -0.548690 -0.849817 || H 2.251940 0.097884 0.481683 || O 2.849676 -0.411462 -0.361214 || H 3.342561 0.246688 -0.864542 ===================================================================== EtO,Oct – P(V) – bound to water Total energy, gas-phase: -648.882446254 Coordinates: Atom XYZ O 1.543476 0.185354 -0.040643 || H 1.171294 -1.800620 -1.068504 || H -3.060206 1.877980 -0.267928 || O -2.245472 1.580010 0.142470 || H -1.860189 0.929791 -0.473359 || O -0.722306 -0.299426 -1.254372 || P 0.380583 -0.835860 -0.426428 || C 1.262332 1.469898 0.553201 || H 2.151854 2.074896 0.406150 || H 0.404825 1.940541 0.077469 || H 1.072016 1.354239 1.619988 || C -0.183252 -1.598417 1.106364 || H -0.856905 -2.419163 0.863410 || H 0.658865 -1.973545 1.686187 || H -0.737201 -0.862970 1.689274 ===================================================================== EtO,Oct – P(III) – bound to water Total energy, gas-phase: -648.864313326 Coordinates: Atom XYZ O 0.881318 0.968984 -0.634855 || H -2.909371 0.043869 -0.923876 || H -3.510815 1.173758 -0.080967 || O -3.216226 0.259364 -0.035395 || H -1.567153 -0.114085 0.865796 || O -0.635980 -0.366766 0.988227 || P 0.102083 -0.466612 -0.479920 || C 1.747583 1.515978 0.361433 || H 1.896222 2.564807 0.113444 || H 1.302234 1.440252 1.353683 || H 2.714936 1.011030 0.356534 || C 1.448688 -1.597267 0.055567 || H 1.027579 -2.596777 0.161561 || H 2.227711 -1.628542 -0.706098 || H 1.876883 -1.300047 1.012916 ===================================================================== EtO,Oct water-catalyzed transition state Total energy, gas-phase: -648.816076394 Coordinates: Atom XYZ O -1.059962 -0.740233 -0.660133 || H 1.589881 -0.062598 -0.893888 || H 2.871152 -1.378992 -0.474704 || O 2.666651 -0.468341 -0.239563 || H 1.844824 -0.409758 0.679034 || O 0.746900 -0.100719 1.127536 || P 0.117539 0.284237 -0.245558 || C -2.134215 -1.072659 0.231552 || H -2.655284 -1.918076 -0.209438 || H -1.746986 -1.350455 1.211167 || H -2.828014 -0.236848 0.331488 || C -0.710536 1.890301 -0.035176 || H 0.050447 2.641561 0.169903 || H -1.250427 2.162688 -0.940819 || H -1.398873 1.857423 0.809657 ===================================================================== (MeO)2P(S)H – P(V) – bound to water Total energy, gas-phase: -1047.10017154 Coordinates: Atom XYZ H 1.972907 1.779108 0.133186 || H 1.168213 1.331602 1.655993 || H 0.909509 2.952065 0.958185 || C 1.074666 1.902383 0.734706 || O -0.088362 1.469584 -0.000089 || H -2.746798 -0.947474 0.814537 || H -3.839443 -0.207394 -0.383115 || H -2.925753 0.827147 0.741102 || C -2.906067 -0.092966 0.159189 || O -1.871159 -0.027517 -0.837178 || H 0.197935 -0.106688 -1.750759 || P -0.328608 -0.039197 -0.459029 || S 0.290601 -1.412365 0.756551 || H 2.567013 -0.893615 -0.137281 || O 3.230890 -0.367198 -0.607630 || H 3.793378 -1.004417 -1.055435 ===================================================================== (MeO)2P(S)H – P(III) – bound to water Total energy, gas-phase: -1047.08181154 Coordinates: Atom XYZ H -0.258612 2.817332 -0.879109 || H -0.627162 2.636387 0.852943 || H -1.933017 2.980928 -0.306644 || C -0.994057 2.454277 -0.157615 || O -1.264355 1.064621 -0.352480 || H -1.672262 -1.960332 0.966339 || H -2.253141 -2.747766 -0.519953 || H -2.792299 -1.097021 -0.122541 || C -1.964370 -1.801103 -0.071830 || O -0.846664 -1.315103 -0.829514 || H 2.558776 -0.004659 -1.176537 || P -0.010987 0.019246 -0.504191 || S 0.553562 -0.157224 1.586925 || H 1.845498 -0.341817 1.259795 || O 3.404435 -0.141679 -0.730357 || H 3.843257 -0.837913 -1.226748 ===================================================================== (MeO)2P(S)H water-catalyzed transition state Total energy, gas-phase: -1047.03961607 Coordinates: Atom XYZ H 0.353293 2.875406 -0.630835 || H 0.033101 2.486001 1.077287 || H -1.220124 3.279125 0.088359 || C -0.408756 2.555836 0.083763 || O -0.979000 1.304661 -0.302691 || H -1.828706 -1.680337 1.129808 || H -2.781501 -2.261827 -0.259148 || H -2.920281 -0.565166 0.265213 || C -2.246565 -1.413684 0.159211 || O -1.193124 -1.100252 -0.766490 || H 1.602452 -0.236576 -1.240452 || P -0.043070 -0.024326 -0.440605 || S 0.886371 -0.398684 1.343683 || H 2.287143 -0.530125 0.138415 || O 2.668554 -0.468527 -0.897314 || H 2.899227 -1.362635 -1.184376 ===================================================================== OH,Oct – P(V) – bound to water Total energy, gas-phase: -609.571295103 Coordinates: Atom XYZ H 2.361956 -1.156214 -0.513878 || O 2.123433 -0.245505 -0.306745 || H 0.827863 -0.140427 1.674349 || H -3.637506 -0.529392 -0.038303 || O -2.868001 0.039178 -0.112999 || H -2.105411 -0.558231 -0.198310 || O -0.302986 -1.166200 -0.180960 || P 0.631158 -0.116674 0.280863 || C 0.203449 1.576110 -0.113587 || H -0.782480 1.787048 0.298758 || H 0.941704 2.262102 0.299597 || H 0.164089 1.688637 -1.196088 ===================================================================== OH,Oct – P(III) – bound to water Total energy, gas-phase: -609.554384682 Coordinates: Atom XYZ H 1.269688 1.518820 1.049985 || O 0.881131 1.538584 0.165750 || H -2.901521 0.040594 -1.052342 || H -3.470370 0.624928 0.243987 || O -3.051468 -0.159763 -0.122408 || H -1.342642 -0.529835 0.564912 || O -0.392094 -0.636773 0.747170 || P 0.505003 0.053031 -0.443684 || C 2.048808 -0.867971 -0.075972 || H 1.928108 -1.909395 -0.373262 || H 2.874595 -0.434448 -0.638957 || H 2.273708 -0.834692 0.992678 ===================================================================== OH,Oct water-catalyzed transition state Total energy, gas-phase: -609.504795687 Coordinates: Atom XYZ H 1.471779 1.675372 0.676777 || O 0.962753 1.502669 -0.125168 || H -1.213184 -0.009754 -0.948941 || H -2.901698 0.576864 -0.428321 || O -2.370526 -0.225879 -0.402015 || H -1.671127 -0.249259 0.575542 || O -0.537883 -0.251468 1.124526 || P 0.264608 0.034408 -0.175651 || C 1.674311 -1.111375 -0.223219 || H 1.299127 -2.131242 -0.290502 || H 2.307332 -0.899260 -1.083218 || H 2.258037 -1.013165 0.693988 ===================================================================== EtO,Ph – P(V) – bound to water Total energy, gas-phase: -840.675092447 Coordinates: Atom XYZ P -0.762047 0.039625 0.501977 || H -0.906176 0.493968 1.829642 || O -1.473708 -1.236986 0.276001 || O -1.223980 1.306289 -0.346422 || C 0.999596 -0.025747 0.166480 || C 1.784429 1.129350 0.123079 || C 1.593062 -1.275441 -0.017306 || C 3.150161 1.031978 -0.103986 || H 1.326794 2.100287 0.254211 || C 2.960697 -1.367878 -0.245607 || H 0.976882 -2.163298 0.011868 || C 3.737889 -0.216283 -0.287238 || H 3.755161 1.927574 -0.142114 || H 3.417542 -2.337080 -0.391884 || H 4.802506 -0.289460 -0.464798 || C -2.579557 1.796507 -0.247321 || H -2.631252 2.673314 -0.885345 || H -3.285221 1.039211 -0.582335 || H -2.801507 2.082087 0.782401 || H -3.281853 -1.377553 -0.123342 || O -4.217848 -1.218864 -0.341288 || H -4.495539 -1.981857 -0.852899 ===================================================================== EtO,Ph – P(III) – bound to water Total energy, gas-phase: -840.655787838 Coordinates: Atom XYZ P 0.946050 0.128697 -0.300177 || H 3.398144 -1.459485 -1.333288 || O 1.427304 -0.925572 0.859054 || O 1.063332 1.611122 0.400828 || C -0.863457 -0.038795 -0.107305 || C -1.708790 1.012109 -0.473312 || C -1.427846 -1.250816 0.294017 || C -3.088172 0.858342 -0.424585 || H -1.286035 1.958803 -0.781001 || C -2.808852 -1.404407 0.342122 || H -0.783453 -2.066947 0.588919 || C -3.641600 -0.351569 -0.018105 || H -3.731477 1.683405 -0.700549 || H -3.233642 -2.345356 0.666192 || H -4.716194 -0.471453 0.019379 || C 2.296104 2.319686 0.298910 || H 2.081503 3.371340 0.476641 || H 3.005527 1.968693 1.050155 || H 2.739160 2.205432 -0.693936 || H 2.255518 -1.353084 0.580238 || O 3.718208 -1.872042 -0.522447 || H 3.865131 -2.797169 -0.740020 ===================================================================== EtO,Ph water-catalyzed transition state Total energy, gas-phase: -840.609841765 Coordinates: Atom XYZ P -0.998082 -0.043953 0.100861 || H -1.975189 -0.780326 1.192498 || O -1.515093 -1.114130 -0.909494 || O -1.324679 1.465537 -0.368635 || C 0.804805 0.000627 0.041222 || C 1.521464 1.084166 0.556454 || C 1.493945 -1.104491 -0.461805 || C 2.909277 1.063318 0.559522 || H 0.994550 1.946306 0.941328 || C 2.883532 -1.120273 -0.458242 || H 0.937993 -1.936816 -0.870253 || C 3.591420 -0.039086 0.053571 || H 3.459046 1.907533 0.953180 || H 3.412073 -1.974660 -0.858957 || H 4.673107 -0.052943 0.056400 || C -2.684966 1.923553 -0.364104 || H -2.652226 2.999907 -0.507519 || H -3.241998 1.461411 -1.177899 || H -3.170828 1.694905 0.585953 || H -2.276135 -1.650937 -0.167708 || O -2.870315 -1.756536 0.948608 || H -2.625321 -2.560934 1.416520 ===================================================================== OH,Ph – P(V) – bound to water Total energy, gas-phase: -801.369678909 Coordinates: Atom XYZ P 1.080848 0.031337 -0.775378 || O 1.797629 -1.240896 -0.506028 || H 3.129908 -0.799324 0.800935 || H 1.050869 0.383229 -2.136245 || O 3.518713 -0.090600 1.350793 || H 4.466829 -0.115571 1.197621 || O 1.739762 1.325399 -0.125825 || H 2.455822 1.067678 0.504734 || C -0.642055 0.016435 -0.255539 || C -1.357788 1.204503 -0.085845 || C -1.277246 -1.209376 -0.049079 || C -2.695042 1.163832 0.284674 || H -0.866127 2.157398 -0.228713 || C -2.615718 -1.245789 0.322470 || H -0.714532 -2.125022 -0.168408 || C -3.323967 -0.060876 0.487222 || H -3.244684 2.085261 0.420977 || H -3.103185 -2.197119 0.486800 || H -4.365563 -0.090177 0.778027 ===================================================================== OH,Ph – P(III) – bound to water Total energy, gas-phase: -801.347010825 Coordinates: Atom XYZ H -0.680713 1.715413 1.542121 || O -1.146871 1.850683 0.706762 || H -4.373262 -0.459847 -1.223832 || H -5.017255 -0.459753 0.166424 || O -4.368956 -0.918020 -0.377016 || H -2.637219 -0.834526 0.283228 || O -1.710994 -0.679165 0.543794 || P -1.075481 0.561571 -0.317319 || C 0.691020 0.091095 -0.131134 || C 1.671725 1.060853 -0.366542 || C 1.092468 -1.216621 0.149505 || C 3.020564 0.736227 -0.302764 || H 1.378227 2.077638 -0.596238 || C 2.443091 -1.542317 0.211197 || H 0.343302 -1.973611 0.331988 || C 3.408850 -0.568238 -0.013990 || H 3.767636 1.498431 -0.480526 || H 2.740612 -2.557815 0.437456 || H 4.459160 -0.823461 0.033213 ===================================================================== OH,Ph water-catalyzed transition state Total energy, gas-phase: -801.298282150 Coordinates: Atom XYZ H 0.932438 1.939601 -1.492532 || O 1.398040 1.825566 -0.654140 || H 2.427817 -0.035968 1.120771 || H 4.200318 -0.529979 0.912402 || O 3.336311 -0.945702 1.003962 || H 2.802428 -1.051550 -0.058596 || O 1.869420 -0.768452 -0.869294 || P 1.237515 0.348392 0.005764 || C -0.557197 0.084468 0.022278 || C -1.425791 1.095914 0.444645 || C -1.077527 -1.163277 -0.329301 || C -2.793857 0.865922 0.501757 || H -1.032002 2.063960 0.725765 || C -2.447389 -1.389472 -0.272545 || H -0.404537 -1.942664 -0.658309 || C -3.305469 -0.377421 0.143196 || H -3.459899 1.654269 0.825664 || H -2.844665 -2.355298 -0.554422 || H -4.371408 -0.556347 0.188401 ===================================================================== (Me2CO)2 – P(V) – bound to water Total energy, gas-phase: -880.260013054 Coordinates: Atom XYZ P 1.099840 -0.137489 -0.209121 || H 1.553323 -0.729765 -1.388239 || O 2.199177 0.270042 0.668380 || O 0.027302 -1.133378 0.436022 || O 0.060178 0.968781 -0.715125 || C -1.352547 -0.758710 0.110341 || C -1.260216 0.798903 -0.094723 || C -1.747088 -1.515776 -1.157204 || H -1.578823 -2.579389 -0.997388 || H -2.800633 -1.367488 -1.389244 || H -1.158947 -1.202211 -2.018327 || C -2.285519 1.370051 -1.061029 || H -3.295340 1.194119 -0.689343 || H -2.142030 2.445535 -1.150841 || H -2.195200 0.931428 -2.051097 || C -1.256705 1.584911 1.215853 || H -0.981735 2.616591 1.004292 || H -2.244149 1.579754 1.675300 || H -0.536966 1.183972 1.927286 || C -2.221208 -1.189182 1.281947 || H -2.226532 -2.275688 1.352890 || H -1.851704 -0.789257 2.221871 || H -3.248501 -0.854569 1.135568 || H 4.020946 0.066290 0.154668 || O 4.888631 -0.101251 -0.248123 || H 5.526072 0.068283 0.449074 ===================================================================== (Me2CO)2 - P(III) – bound to water Total energy, gas-phase: -880.247671968 Coordinates: Atom XYZ P 1.103429 -0.328894 -0.567602 || H 4.726246 -0.222777 -0.920810 || O 1.959713 0.240036 0.697104 || O -0.009688 -1.230498 0.246281 || O 0.029205 0.867376 -0.897862 || C -1.365474 -0.721101 0.161774 || C -1.172410 0.818722 -0.076886 || C -2.047826 -1.431907 -1.010436 || H -1.960226 -2.507368 -0.863229 || H -3.106019 -1.179668 -1.071396 || H -1.574772 -1.179362 -1.958206 || C -2.288996 1.477654 -0.877118 || H -3.242166 1.385428 -0.354671 || H -2.072602 2.538406 -0.997447 || H -2.387201 1.038349 -1.866156 || C -0.916796 1.607531 1.210453 || H -0.577481 2.607453 0.943770 || H -1.829828 1.702643 1.798415 || H -0.147040 1.144289 1.821809 || C -2.069648 -1.071282 1.467080 || H -2.154722 -2.153623 1.555964 || H -1.518976 -0.703106 2.328206 || H -3.075977 -0.650553 1.485634 || H 2.915119 0.219484 0.502750 || O 4.700220 0.052792 0.001223 || H 5.185503 -0.621529 0.486227 ===================================================================== (Me2CO)2 water-catalyzed transition state Total energy, gas-phase: -880.197478177 Coordinates: Atom XYZ P 1.228375 -0.039011 -0.182370 || H 2.710982 -0.402176 -0.967812 || O 2.116181 0.529679 0.936265 || O 0.145742 -1.072835 0.457462 || O 0.114450 1.010080 -0.723628 || C -1.234805 -0.739841 0.131607 || C -1.190333 0.813749 -0.095478 || C -1.612483 -1.523567 -1.126629 || H -1.416439 -2.580329 -0.952008 || H -2.669026 -1.406468 -1.364413 || H -1.026343 -1.205610 -1.987568 || C -2.239186 1.340920 -1.063660 || H -3.242618 1.139584 -0.686632 || H -2.128796 2.419259 -1.168033 || H -2.138372 0.893046 -2.048733 || C -1.211547 1.617518 1.206073 || H -0.971026 2.654896 0.979488 || H -2.197700 1.587024 1.668437 || H -0.475368 1.250910 1.918530 || C -2.096840 -1.178373 1.307529 || H -2.073448 -2.263873 1.393198 || H -1.739274 -0.756686 2.242657 || H -3.132990 -0.873325 1.156363 || H 3.269255 0.270901 0.335217 || O 3.863997 -0.117851 -0.568579 || H 4.339236 -0.923114 -0.333598 ===================================================================== Ph,Oct – P(V) – bound to water Total energy, gas-phase: -765.407911416 Coordinates: Atom XYZ P 1.028246 0.262988 -0.374772 || H 1.128512 1.011307 -1.569736 || O 1.768377 -1.029658 -0.395636 || C 1.602671 1.427865 0.883151 || H 2.671656 1.584398 0.740339 || H 1.073511 2.377517 0.808726 || H 1.437480 0.997291 1.869758 || C -0.758373 0.062845 -0.166561 || C -1.640218 1.129044 -0.354826 || C -1.255621 -1.189661 0.191798 || C -3.004922 0.946270 -0.177423 || H -1.267271 2.102951 -0.647962 || C -2.622792 -1.369842 0.369758 || H -0.566865 -2.013388 0.319981 || C -3.495882 -0.304026 0.187279 || H -3.684448 1.774292 -0.326803 || H -3.005136 -2.342949 0.646504 || H -4.559480 -0.446491 0.323614 || H 3.582898 -0.796098 -0.058241 || O 4.445602 -0.400428 0.165253 || H 5.104456 -0.967934 -0.240591 ===================================================================== Ph,Oct – P(III) – bound to water Total energy, gas-phase: -765.393983786 Coordinates: Atom XYZ P -1.193648 0.611760 0.207154 || H -3.236305 -0.981317 1.441244 || O -1.872213 -0.274024 -1.009492 || C -1.095165 2.247367 -0.632264 || H -2.095064 2.674294 -0.701728 || H -0.469567 2.918549 -0.043709 || H -0.672017 2.145681 -1.631750 || C 0.571666 0.110183 0.101685 || C 1.463974 0.579162 1.069860 || C 1.047688 -0.746774 -0.891574 || C 2.805750 0.221432 1.033212 || H 1.107783 1.224539 1.864679 || C 2.389064 -1.113624 -0.923206 || H 0.362604 -1.124632 -1.637795 || C 3.271620 -0.628407 0.035064 || H 3.484611 0.596483 1.787710 || H 2.744943 -1.778596 -1.699381 || H 4.314403 -0.915189 0.009066 || H -2.550824 -0.857975 -0.632763 || O -3.662118 -1.556240 0.792199 || H -3.538773 -2.452178 1.118787 ===================================================================== Ph,Oct water-catalyzed transition state Total energy, gas-phase: -765.346699476 Coordinates: Atom XYZ P -1.254933 0.354883 -0.004540 || H -2.216094 -0.135127 1.197613 || O -1.921171 -0.770154 -0.873464 || C -1.486773 1.969097 -0.814157 || H -2.551580 2.193646 -0.846430 || H -0.974964 2.752454 -0.256347 || H -1.092131 1.933685 -1.829389 || C 0.541642 0.098249 0.026053 || C 1.386204 0.977553 0.710070 || C 1.086814 -1.020936 -0.605002 || C 2.754386 0.746925 0.751437 || H 0.979049 1.842539 1.219150 || C 2.457931 -1.248358 -0.562846 || H 0.431366 -1.702585 -1.129111 || C 3.292595 -0.366658 0.113227 || H 3.400042 1.433036 1.282845 || H 2.872969 -2.115390 -1.059061 || H 4.358758 -0.546062 0.146329 || H -2.657632 -1.162491 -0.036223 || O -3.198265 -1.093171 1.122288 || H -2.967097 -1.845580 1.675442 ===================================================================== PhO,PhO – P(V) - bound to water Total energy, gas-phase: -1107.75019709 Coordinates: Atom XYZ P -0.047561 -0.120887 1.609028 || O -0.355726 1.307085 1.740523 || O 1.467017 -0.562930 1.482089 || O -0.703920 -0.870455 0.363955 || H -0.401845 -0.870862 2.728018 || C -2.009460 -0.671156 -0.102752 || C -2.911095 -1.713492 0.053763 || C -2.354998 0.502245 -0.755864 || C -4.197995 -1.572883 -0.451937 || H -2.599205 -2.619380 0.553980 || C -3.647756 0.626924 -1.252889 || H -1.637294 1.301508 -0.869332 || C -4.569831 -0.403031 -1.104434 || H -4.907151 -2.381177 -0.336242 || H -3.929506 1.538749 -1.761436 || H -5.571382 -0.295903 -1.497319 || C 2.346243 -0.375358 0.410605 || C 3.262802 -1.393156 0.191290 || C 2.335673 0.775459 -0.363867 || C 4.189327 -1.257308 -0.834156 || H 3.240938 -2.271877 0.819593 || C 3.266246 0.889725 -1.392044 || H 1.629963 1.572533 -0.179379 || C 4.192612 -0.117570 -1.631047 || H 4.906808 -2.047159 -1.010374 || H 3.261127 1.781449 -2.003705 || H 4.912854 -0.015493 -2.430808 || H -0.293328 2.735181 0.581861 || O -0.177746 3.286244 -0.211994 || H -0.244885 4.195643 0.087690 ===================================================================== PhO,PhO – P(III) – bound to water Total energy, gas-phase: -1107.73555907 Coordinates: Atom XYZ P 0.041334 1.246149 -0.903246 || O 1.079354 2.077756 0.013078 || O -0.824701 0.574313 0.359383 || O 1.025018 0.013525 -1.343081 || H 0.212333 4.781628 1.630480 || C 1.929586 -0.666042 -0.536454 || C 3.265138 -0.285517 -0.550930 || C 1.507630 -1.755168 0.215093 || C 4.187027 -1.004625 0.199546 || H 3.565479 0.564690 -1.145681 || C 2.438774 -2.466031 0.963694 || H 0.465608 -2.038631 0.207853 || C 3.778513 -2.095129 0.960041 || H 5.228088 -0.710442 0.188466 || H 2.112427 -3.314927 1.549550 || H 4.499008 -2.653032 1.542235 || C -2.010562 -0.094709 0.188645 || C -2.946969 0.003310 1.216465 || C -2.285135 -0.875316 -0.933052 || C -4.153729 -0.673697 1.118623 || H -2.711209 0.609088 2.080087 || C -3.504327 -1.540499 -1.022967 || H -1.553161 -0.971628 -1.721980 || C -4.441689 -1.446648 -0.002850 || H -4.874293 -0.594811 1.921840 || H -3.713206 -2.141960 -1.897649 || H -5.383978 -1.971397 -0.077114 || H 0.794286 2.991851 0.206340 || O 0.364547 4.683347 0.685623 || H 0.999311 5.366231 0.449115 ===================================================================== PhO,PhO water-catalyzed transition state Total energy, gas-phase: -1107.68464612 Coordinates: Atom XYZ P 0.048018 1.304862 -0.382903 || O 0.187811 1.793746 1.068467 || O -1.489363 1.065493 -0.808351 || O 0.554585 -0.240644 -0.506468 || H 0.854102 2.799346 -0.801202 || C 1.849022 -0.656623 -0.233188 || C 2.574279 -1.232700 -1.269294 || C 2.384006 -0.557727 1.046216 || C 3.853236 -1.714377 -1.020671 || H 2.127253 -1.302902 -2.250793 || C 3.667578 -1.039222 1.278576 || H 1.799775 -0.108013 1.834452 || C 4.405297 -1.617934 0.252214 || H 4.418365 -2.165555 -1.825118 || H 4.088885 -0.963624 2.272061 || H 5.401339 -1.992893 0.442871 || C -2.380844 0.129008 -0.294636 || C -3.158598 -0.567906 -1.209118 || C -2.532170 -0.065476 1.072926 || C -4.101561 -1.477268 -0.746892 || H -3.016715 -0.391240 -2.265717 || C -3.475791 -0.983948 1.519666 || H -1.922309 0.493759 1.766482 || C -4.262553 -1.690905 0.617742 || H -4.708799 -2.021731 -1.457500 || H -3.596202 -1.141803 2.583058 || H -4.995514 -2.401009 0.974794 || H 0.821276 2.980190 0.743511 || O 1.270166 3.648081 -0.028852 || H 0.744917 4.453211 -0.112887 ===================================================================== Ph,Ph – P(V) – bound to water Total energy, gas-phase: -957.199344215 Coordinates: Atom XYZ P 0.000017 0.338427 1.276347 || H 0.000211 -0.510648 2.404896 || O -0.000074 1.795577 1.581842 || C -1.466771 -0.224278 0.378105 || C -2.013515 -1.485363 0.619251 || C -2.051459 0.614453 -0.574494 || C -3.130074 -1.911151 -0.089307 || H -1.576407 -2.135675 1.366653 || C -3.167157 0.183117 -1.280628 || H -1.642134 1.599673 -0.756502 || C -3.705604 -1.076964 -1.041167 || H -3.553182 -2.887154 0.106195 || H -3.618699 0.834636 -2.016402 || H -4.576740 -1.406443 -1.591411 || H -0.000268 3.070528 0.295807 || O -0.000776 3.537026 -0.562577 || H -0.001587 4.473459 -0.352654 || C 1.466842 -0.224022 0.377935 || C 2.014335 -1.484692 0.619638 || C 2.050875 0.614509 -0.575197 || C 3.131013 -1.910207 -0.088896 || H 1.577745 -2.134887 1.367450 || C 3.166728 0.183471 -1.281277 || H 1.641002 1.599406 -0.757722 || C 3.705935 -1.076165 -1.041261 || H 3.554699 -2.885878 0.107019 || H 3.617800 0.834901 -2.017414 || H 4.577205 -1.405401 -1.591438 ===================================================================== Ph,Ph – P(III) – bound to water Total energy, gas-phase: -957.185269280 Coordinates: Atom XYZ P -0.013420 1.039476 -0.522469 || H -0.439514 4.191673 -1.240536 || O 0.065054 1.977977 0.829646 || C 1.419431 -0.072872 -0.216984 || C 1.626536 -1.165704 -1.064122 || C 2.350461 0.182235 0.790102 || C 2.728616 -1.992574 -0.899020 || H 0.918961 -1.378518 -1.856297 || C 3.456996 -0.646177 0.953897 || H 2.201412 1.025700 1.448800 || C 3.649727 -1.734243 0.112312 || H 2.870727 -2.837694 -1.559591 || H 4.168023 -0.438971 1.743098 || H 4.510698 -2.376552 0.240425 || H -0.090255 2.907082 0.586512 || O -0.382512 4.514034 -0.334218 || H 0.325035 5.165490 -0.335536 || C -1.398889 -0.101654 -0.112081 || C -2.177528 -0.608185 -1.152640 || C -1.707513 -0.463464 1.201801 || C -3.230733 -1.480452 -0.892834 || H -1.966050 -0.312274 -2.173007 || C -2.766949 -1.321011 1.463639 || H -1.120880 -0.064359 2.018078 || C -3.527180 -1.836271 0.416425 || H -3.824321 -1.868848 -1.709817 || H -2.999867 -1.592237 2.485051 || H -4.350870 -2.506487 0.623467 ===================================================================== Ph,Ph water-catalyzed transition state Total energy, gas-phase: -957.137466960 Coordinates: Atom XYZ P -0.048899 1.040377 -0.207729 || H -0.064906 2.317450 -1.211755 || O -0.157693 2.082499 0.960357 || C 1.462558 0.048819 -0.031681 || C 2.080878 -0.502294 -1.155562 || C 2.032861 -0.141539 1.228964 || C 3.240349 -1.257149 -1.019005 || H 1.664173 -0.334273 -2.140921 || C 3.195515 -0.889361 1.361307 || H 1.569856 0.307612 2.097049 || C 3.797006 -1.452002 0.239702 || H 3.713082 -1.681928 -1.894250 || H 3.633986 -1.031851 2.339876 || H 4.702726 -2.033764 0.346104 || H -0.167535 3.054553 0.263938 || O -0.211392 3.626861 -0.861244 || H 0.603737 4.104413 -1.044082 || C -1.436678 -0.124948 -0.072036 || C -2.614745 0.321261 0.532917 || C -1.390052 -1.412791 -0.611024 || C -3.725028 -0.511015 0.599087 || H -2.649468 1.313136 0.961465 || C -2.503977 -2.239735 -0.546670 || H -0.481800 -1.779198 -1.069829 || C -3.673479 -1.790374 0.057161 || H -4.630083 -0.159560 1.076043 || H -2.456343 -3.237339 -0.962187 || H -4.539272 -2.436730 0.108825 ===================================================================== H,OH – P(V) – bound to water Total energy, gas-phase: -570.230645211 Coordinates: Atom XYZ P -1.035287 -0.016152 0.022922 || O -0.296056 -1.297380 -0.055136 || H 1.596773 -0.791279 0.030599 || H -1.981618 0.181989 -0.997313 || O 2.196759 -0.025828 0.110992 || H 2.857599 -0.119911 -0.580123 || H -1.786594 0.138494 1.201786 || O -0.147212 1.294143 -0.054263 || H 0.815218 1.065514 -0.011520 ===================================================================== H,OH – P(III) – bound to water Total energy, gas-phase: -570.211630951 Coordinates: Atom XYZ P 0.867435 -0.302763 -0.470752 || O -0.195546 -0.774456 0.684461 || H -1.092166 -0.448289 0.486846 || H 1.822330 -1.306404 -0.135393 || O -2.711662 0.268749 -0.069511 || H -2.910247 1.136469 0.295273 || H -2.720337 0.382172 -1.025210 || O 1.640556 0.997681 0.183193 || H 2.022116 0.841713 1.054623 ===================================================================== H,OH water-catalyzed transition state Total energy, gas-phase: -570.159764548 Coordinates: Atom XYZ P 0.474480 0.061395 0.425399 || O -0.316324 1.079867 -0.429570 || H -1.453492 0.416349 -0.387959 || H 1.204147 0.801910 1.389620 || O -2.097845 -0.453598 0.018706 || H -2.323953 -1.064154 -0.691704 || H -0.989273 -0.786135 0.535806 || O 1.678370 -0.655815 -0.396268 || H 2.331772 -0.052530 -0.769688 ===================================================================== DOPO – P(V) – bound to water Total energy, gas-phase: -1031.27341009 Coordinates: Atom XYZ C 0.153770 1.164879 -0.067702 || C 0.049253 2.560457 0.007324 || C -1.180789 3.193892 -0.059825 || C -2.352686 2.456243 -0.201650 || C -2.279003 1.076162 -0.292239 || C -1.039038 0.435394 -0.240963 || C 1.457182 0.478099 0.036882 || C 2.606329 1.120415 0.521921 || C 3.829210 0.476865 0.597839 || C 3.942373 -0.849603 0.191662 || C 2.824973 -1.522793 -0.273280 || C 1.605214 -0.865099 -0.337782 || H 0.939339 3.163573 0.105197 || H -1.225569 4.273174 -0.002478 || H -3.311856 2.952913 -0.242566 || H -3.183868 0.488761 -0.386238 || H 2.535925 2.142373 0.863067 || H 4.690862 1.005383 0.980635 || H 4.893338 -1.360871 0.247540 || H 2.872659 -2.556115 -0.584862 || P -0.982432 -1.343760 -0.380676 || O 0.542753 -1.593807 -0.838841 || O -1.455601 -2.118409 0.782067 || H -1.628406 -1.687567 -1.574506 || H -3.366166 -1.918109 0.926947 || O -4.252938 -1.585586 0.707600 || H -4.854223 -2.314155 0.877671 ===================================================================== DOPO – P(III) – bound to water Total energy, gas-phase: -1031.26324827 Coordinates: Atom XYZ C -1.104169 0.838265 -0.031024 || C -2.194883 1.689558 -0.259017 || C -2.048322 3.067301 -0.246022 || C -0.807341 3.641115 0.012590 || C 0.276930 2.815731 0.267531 || C 0.144301 1.427970 0.241823 || C -1.254960 -0.628168 -0.050299 || C -2.356599 -1.262355 -0.643179 || C -2.517087 -2.636745 -0.609511 || C -1.564394 -3.428245 0.026802 || C -0.452749 -2.836025 0.601948 || C -0.293257 -1.455132 0.550461 || H -3.176842 1.273013 -0.429859 || H -2.909964 3.696824 -0.424302 || H -0.692899 4.716322 0.028857 || H 1.243030 3.250957 0.493576 || H -3.096636 -0.664802 -1.155396 || H -3.377551 -3.090321 -1.081411 || H -1.682027 -4.502782 0.063845 || H 0.310016 -3.423176 1.093490 || P 1.613866 0.422915 0.621408 || O 0.827600 -0.942129 1.152618 || O 2.040831 0.041203 -0.910442 || H 5.149246 -0.467745 -0.020380 || H 2.980219 -0.215869 -0.958365 || O 4.771925 -0.686039 -0.878386 || H 4.957756 -1.620044 -1.014126 ===================================================================== DOPO water-catalyzed transition state Total energy, gas-phase: -1031.21178576 Coordinates: Atom XYZ C 0.233381 1.282816 -0.044096 || C 0.368004 2.678451 -0.027119 || C -0.739651 3.509705 -0.043844 || C -2.024308 2.975214 -0.086508 || C -2.181422 1.599791 -0.124974 || C -1.071035 0.755187 -0.105665 || C 1.408545 0.392223 -0.001730 || C 2.677564 0.841704 0.393294 || C 3.781858 0.007713 0.396468 || C 3.647798 -1.321033 0.002969 || C 2.405792 -1.804367 -0.372426 || C 1.303476 -0.959327 -0.361650 || H 1.351607 3.123985 -0.017019 || H -0.600246 4.582356 -0.032815 || H -2.888557 3.624575 -0.100567 || H -3.175176 1.172228 -0.172322 || H 2.797523 1.863589 0.721378 || H 4.742842 0.389215 0.711818 || H 4.504682 -1.980601 0.000879 || H 2.264151 -2.833314 -0.670159 || P -1.343184 -1.023690 -0.180446 || O 0.105202 -1.507480 -0.764677 || O -1.609228 -1.598986 1.232087 || H -2.663481 -1.949011 -0.660540 || H -2.604563 -2.337730 0.882649 || O -3.394129 -2.696596 0.086317 || H -3.255790 -3.623910 -0.134748 ===================================================================== H3PO – P(V) – bound to water Total energy, gas-phase: -494.921477604 Coordinates: Atom XYZ P 1.157563 -0.222239 -0.003221 || O 0.198872 0.910388 0.006758 || H 2.241959 -0.102076 -0.896185 || H -1.604510 0.304506 0.015151 || H 1.815424 -0.490726 1.214603 || O -2.362518 -0.303284 0.014878 || H -3.136380 0.248645 -0.117717 || H 0.629234 -1.483590 -0.340632 ===================================================================== H3PO – P(III) – bound to water Total energy, gas-phase: -494.921710264 Coordinates: Atom XYZ P -1.258324 -0.374443 0.012556 || O -0.232906 0.917601 -0.017982 || H -2.138072 0.052923 1.045311 || H 0.687227 0.605794 -0.051258 || H -2.171563 0.022778 -1.003322 || O 2.382355 -0.170174 -0.078731 || H 2.980016 0.085348 0.630167 || H 2.321664 -1.129604 -0.035533 ===================================================================== H3PO water-catalyzed transition state Total energy, gas-phase: -494.866546397 Coordinates: Atom XYZ P -0.868498 -0.335781 0.004852 || O -0.207607 1.074483 0.008674 || H -1.773365 -0.477607 1.084872 || H 1.015167 0.624767 -0.032359 || H -1.792763 -0.464713 -1.059294 || O 1.783905 -0.247665 -0.104302 || H 2.283283 -0.316958 0.716375 || H 0.684763 -0.943318 -0.017362 ===================================================================== CF3,CF3 - P(V) - bound to water Total energy, gas-phase: -1169.23840986 Coordinates: Atom XYZ P -0.015382 0.000000 -0.878208 || H 0.878613 0.000009 -1.965621 || O -1.454770 -0.000014 -1.170250 || C 0.612225 1.491510 0.108643 || C 0.612254 -1.491499 0.108643 || H -3.084279 -0.000030 -0.038073 || O -3.775937 -0.000034 0.637119 || H -4.603619 -0.000055 0.150507 || F 0.079952 -1.535634 1.326766 || F 1.948239 -1.452399 0.221950 || F 0.279575 -2.607266 -0.549402 || F 0.079915 1.535640 1.326762 || F 0.279532 2.607271 -0.549407 || F 1.948209 1.452431 0.221958 ===================================================================== CF3,CF3 – P(III) – bound to water Total energy, gas-phase: -1169.25322154 Coordinates: Atom XYZ P -0.413587 -0.038155 -0.579066 || O -1.437309 -0.106874 0.671142 || H -2.374356 -0.151272 0.387917 || C 0.806047 -1.392128 -0.019438 || C 0.618998 1.465570 -0.022457 || O -4.068424 -0.206026 -0.065595 || H -4.555592 0.615902 -0.175673 || H -4.391924 -0.804632 -0.745181 || F 0.995916 1.477247 1.259490 || F -0.132638 2.569764 -0.226113 || F 1.723177 1.581673 -0.781618 || F 1.184269 -1.348737 1.261479 || F 1.914268 -1.363823 -0.781451 || F 0.206261 -2.585583 -0.217796 ===================================================================== CF3,CF3 water-catalyzed transition state Total energy, gas-phase: -1169.19366698 Coordinates: Atom XYZ P -0.205977 0.031658 -0.107900 || O 0.586148 0.031011 1.197620 || H 1.959920 0.013361 0.492343 || C -1.437003 1.484933 -0.133064 || C -1.424043 -1.432233 -0.114762 || O 2.440486 0.024555 -0.443316 || H 2.893197 -0.818505 -0.577324 || H 1.326517 -0.005049 -0.942405 || F -2.174541 -1.514187 0.986017 || F -0.699146 -2.567192 -0.200570 || F -2.241421 -1.391822 -1.179789 || F -2.336388 1.452959 0.855931 || F -2.102380 1.525229 -1.300358 || F -0.739152 2.627021 -0.018956 ===================================================================== Chapter 3: Catalysis of Phosphinylidene Tautomerization Optimized Reactant Geometries of tert-butyl Octylphosphinate with Catalyst ===================================================================== Method B3LYP basis 6-311++G(3df,3pd) SCRF = (solvent=Water) ===================================================================== Uncatalyzed Thermal Free Energy = -572.352162 Coordinates: Atom XYZ P 0.500904 -0.177589 0.240773 || H 0.171353 -0.186777 1.624046 || O 1.555837 -1.134856 -0.165011 || O -0.944576 -0.485686 -0.441985 || C -2.169635 0.037243 0.081309 || H -2.97518 -0.484597 -0.432618 || H -2.252826 -0.147408 1.157911 || H -2.25742 1.110894 -0.112592 || C 0.853307 1.56237 -0.136675 || H 0.993882 1.662597 -1.214808 || H 0.039699 2.216065 0.187243 || H 1.774809 1.859714 0.367387 =====================================================================d-Valerolactam (VL) Thermal Free Energy = -898.308916 Coordinates: Atom XYZ P -2.420989 -0.375593 -0.299019 || H -1.859374 0.177775 -1.468714 || O -1.449792 -1.231081 0.456656 || O -3.030134 0.89785 0.489493 || C -2.167484 1.847179 1.16029 || H -2.801032 2.693839 1.419013 || H -1.761011 1.396932 2.067874 || H -1.351536 2.158962 0.506464 || C -3.943432 -1.211752 -0.797282 || H -4.458858 -1.571509 0.094679 || H -4.593806 -0.527103 -1.344196 || H -3.687711 -2.063506 -1.430135 || C 1.483119 0.645057 -0.403588 || C 2.43043 -1.452384 0.616996 || C 3.777069 -0.739957 0.711647 || C 4.001502 0.116446 -0.536434 || C 2.893151 1.168583 -0.653768 || H 0.388037 -0.851414 0.3801 || H 2.168812 -1.915543 1.572344 || H 3.796137 -0.103136 1.603861 || H 4.980808 0.602889 -0.507372 || H 2.884063 1.649674 -1.633917 || H 2.495006 -2.261646 -0.123679 || H 4.569087 -1.485134 0.82905 || H 3.99778 -0.528788 -1.423278 || H 3.05218 1.969775 0.078043 || O 0.501534 1.306453 -0.754038 || N 1.353894 -0.533283 0.24873 =====================================================================Saccharin (SC) Thermal Free Energy = -1520.85793 Coordinates: Atom XYZ P -3.585913 -0.009673 -0.45731 || H -3.102447 0.824789 -1.490895 || O -2.536737 -0.960005 0.036656 || O -4.182961 1.020311 0.631247 || C -3.299732 1.7896 1.483757 || H -3.926685 2.537469 1.964857 || H -2.85255 1.137104 2.235045 || H -2.51296 2.269551 0.898568 || C -5.089776 -0.788124 -1.073449 || H -5.534215 -1.37882 -0.270771 || H -5.800898 -0.032122 -1.409996 || H -4.83023 -1.449292 -1.902104 || C 4.024022 -0.363696 0.009318 || C 2.643545 -0.254978 0.008055 || C 1.984633 0.951442 -0.192058 || C 2.716095 2.11436 -0.404244 || C 4.108336 2.030985 -0.408289 || C 4.754264 0.807671 -0.20412 || H 4.517733 -1.3143 0.168269 || H 2.200205 3.053901 -0.560782 || H 4.699223 2.92461 -0.571548 || H 5.837136 0.76513 -0.211101 || C 0.494643 0.828181 -0.150095 || H -0.841908 -0.787825 0.115736 || O -0.299187 1.737864 -0.312578 || N 0.15312 -0.479463 0.102373 || S 1.451778 -1.576791 0.251088 || O 1.516124 -2.103879 1.607712 || O 1.455242 -2.508396 -0.86965 =====================================================================Acetic Acid (AA) Thermal Free Energy = -801.499792 Coordinates: Atom XYZ P -1.511025 -0.360475 -0.215641 || H -0.909228 -0.282946 -1.489138 || O -0.622625 -1.024693 0.796155 || O -1.960909 1.154958 0.107866 || C -0.992176 2.172875 0.455961 || H -1.536649 3.115062 0.4509 || H -0.593468 1.977697 1.452703 || H -0.176469 2.195328 -0.267861 || C -3.113968 -1.157065 -0.433523 || H -3.642432 -1.153613 0.521091 || H -3.705512 -0.627446 -1.18192 || H -2.954188 -2.189379 -0.749698 || C 3.925417 -0.006091 -0.256226 || H 4.350611 0.273215 0.710734 || H 4.203522 0.725669 -1.011715 || H 4.3317 -0.986215 -0.517048 || C 2.423005 -0.090327 -0.147654 || O 1.654312 0.57423 -0.820092 || O 2.030673 -0.973717 0.766204 || H 1.032217 -1.002821 0.804153 ===================================================================== Benzoic Acid (BA) Thermal Free Energy = -993.24967 Coordinates: Atom XYZ P -3.107374 -0.231305 -0.357629 || H -2.43566 0.270551 -1.4916 || O -2.290981 -1.247721 0.387966 || O -3.541019 1.083801 0.470779 || C -2.572473 1.860017 1.215869 || H -3.105729 2.741251 1.566759 || H -2.208244 1.280875 2.065836 || H -1.733741 2.145557 0.57964 || C -4.71224 -0.833862 -0.916397 || H -5.28966 -1.158409 -0.049329 || H -5.253189 -0.046404 -1.443512 || H -4.556652 -1.685308 -1.581318 || C 4.28512 1.173724 -0.643362 || C 2.899342 1.058864 -0.610408 || C 2.300727 -0.074845 -0.050359 || C 3.102738 -1.09393 0.476026 || C 4.489593 -0.975984 0.441648 || C 5.082038 0.156253 -0.117063 || H 4.745004 2.053825 -1.07846 || H 2.263073 1.83662 -1.014347 || H 2.633433 -1.968617 0.906863 || H 5.108391 -1.766871 0.850228 || H 6.162498 0.245839 -0.142665 || C 0.809502 -0.161939 -0.032759 || O 0.348119 -1.284274 0.50978 || H -0.652288 -1.284891 0.484832 || O 0.087296 0.717666 -0.476984 =====================================================================Formic Acid (FA) Thermal Free Energy = -762.186976 Coordinates: Atom XYZ P 1.086494 -0.355375 0.206622 || H 0.551716 -0.263849 1.50932 || O 0.14144 -1.025443 -0.749215 || O 1.519156 1.155533 -0.154316 || C 0.531597 2.17337 -0.446872 || H 1.074701 3.115868 -0.471952 || H 0.077295 1.97838 -1.419481 || H -0.241523 2.196099 0.322558 || C 2.694568 -1.157068 0.345804 || H 3.169975 -1.166931 -0.636284 || H 3.328187 -0.62182 1.054625 || H 2.547679 -2.184924 0.682028 || C -2.856567 -0.10078 0.272081 || O -2.11367 0.586863 0.940224 || O -2.494111 -0.984522 -0.638718 || H -1.493384 -1.01791 -0.709231 || H -3.952174 -0.056872 0.359203 ===================================================================== Diphenylthiourea (DPTU) Thermal Free Energy = -1582.722702 Coordinates: Atom XYZ P -3.936711 -0.261481 0.762277 || H -3.699094 -1.652555 0.790246 || O -2.671879 0.535487 0.880689 || O -4.798659 -0.03156 -0.585441 || C -4.168209 -0.07103 -1.88739 || H -4.978322 -0.027421 -2.612722 || H -3.510635 0.791119 -2.008574 || H -3.592695 -0.990228 -2.013931 || C -5.178342 0.082988 2.025836 || H -5.455622 1.137022 1.973362 || H -6.062881 -0.536471 1.868877 || H -4.750005 -0.127134 3.007513 || C 0.192668 -1.263224 -0.574776 || H -1.055243 0.126631 0.168053 || H 1.560113 -2.538443 -1.216707 || N -0.092856 -0.001281 -0.169976 || N 1.503061 -1.642742 -0.751471 || S -1.028568 -2.391965 -0.886654 || C 0.629432 1.204532 -0.343437 || C 1.603577 1.385248 -1.331961 || C 0.276184 2.28223 0.48039 || C 2.227015 2.622336 -1.471673 || H 1.865708 0.571386 -1.993816 || C 0.901488 3.514669 0.325932 || H -0.502104 2.14435 1.222057 || C 1.886301 3.691493 -0.645462 || H 2.980634 2.749764 -2.240828 || H 0.616494 4.339737 0.969246 || H 2.376401 4.651074 -0.761728 || C 2.657378 -1.29311 -0.001757 || C 3.90441 -1.605604 -0.556715 || C 2.596481 -0.715681 1.27015 || C 5.073488 -1.345499 0.15032 || H 3.951627 -2.050728 -1.54513 || C 3.773657 -0.446641 1.963537 || H 1.639626 -0.486066 1.718708 || C 5.015355 -0.757781 1.413168 || H 6.031209 -1.59619 -0.291661 || H 3.714386 0.002262 2.948635 || H 5.925729 -0.547272 1.9619 =====================================================================L-Proline (L-Pro) Thermal Free Energy = -973.550312 Coordinates: Atom XYZ P 2.963312 -0.173038 0.235797 || H 2.399699 -0.031369 1.520852 || O 2.193487 -1.133536 -0.624349 || O 3.091939 1.337284 -0.31711 || C 1.929564 2.084169 -0.751 || H 2.286353 3.089839 -0.963825 || H 1.515579 1.635415 -1.655157 || H 1.168843 2.103812 0.03051 || C 4.698413 -0.607984 0.462976 || H 5.184552 -0.643359 -0.513225 || H 5.197309 0.128832 1.094458 || H 4.756572 -1.594033 0.927255 || C -4.317866 0.937128 0.455745 || C -3.181031 0.275996 1.27815 || C -2.473852 -0.677833 0.290192 || C -4.403514 0.077807 -0.812235 || H -5.264641 0.974729 0.998003 || H -4.044922 1.959775 0.186164 || H -3.572294 -0.285698 2.128635 || H -2.475873 1.010602 1.666359 || H -2.71758 -1.72437 0.537218 || H -2.873296 -1.022082 -1.719894 || H -4.796483 0.620824 -1.675295 || H -5.05282 -0.79761 -0.634429 || N -3.003696 -0.291529 -1.029796 || C -0.951912 -0.580157 0.264666 || O -0.429629 -1.472971 -0.570427 || H 0.564772 -1.36809 -0.607463 || O -0.293095 0.20976 0.914447 =====================================================================Ethylene Glycol (EG) Thermal Free Energy = -802.644003 Coordinates: Atom XYZ P -2.320306 -0.346363 -0.311824 || H -2.884582 -0.078638 -1.584344 || O -0.987975 -1.015067 -0.418298 || O -2.346743 1.092572 0.422796 || C -1.414368 2.13415 0.044713 || H -1.614812 2.969551 0.712355 || H -0.384497 1.79338 0.160918 || H -1.592286 2.443541 -0.989523 || C -3.578999 -1.23868 0.622156 || H -3.225733 -1.375542 1.645569 || H -4.515957 -0.679463 0.629859 || H -3.73279 -2.216664 0.162939 || C 3.825855 0.346192 0.011661 || H 3.661027 1.148516 0.74215 || H 3.965685 0.802406 -0.976306 || C 2.606078 -0.55784 -0.022722 || H 2.477367 -1.026433 0.961927 || H 2.770663 -1.35653 -0.757525 || O 4.949706 -0.459585 0.374248 || H 5.737425 0.090581 0.377639 || O 1.487287 0.244063 -0.369015 || H 0.69349 -0.318059 -0.420982 =====================================================================Thiobenzoic Acid (TBA) Thermal Free Energy = -1316.198634 Coordinates: Atom XYZ P 3.274933 -0.03295 -0.425486 || H 2.410521 -0.636541 -1.364577 || O 2.725533 1.247676 0.123219 || O 3.567503 -1.205599 0.650524 || C 2.574685 -1.571116 1.635576 || H 2.993139 -2.413825 2.18259 || H 2.397122 -0.736163 2.315434 || H 1.638866 -1.857261 1.152581 || C 4.888386 0.100749 -1.224905 || H 5.611194 0.48228 -0.501973 || H 5.215721 -0.873915 -1.590667 || H 4.811771 0.801871 -2.057943 || C -4.1728 -1.614432 -0.543108 || C -2.818678 -1.308363 -0.472898 || C -2.400992 -0.029477 -0.080277 || C -3.362132 0.93521 0.244674 || C -4.717318 0.62563 0.176706 || C -5.125159 -0.64799 -0.217772 || H -4.487239 -2.605237 -0.850895 || H -2.066244 -2.04639 -0.72093 || H -3.056233 1.927028 0.554273 || H -5.454384 1.37815 0.432098 || H -6.181523 -0.886579 -0.27121 || C -0.927868 0.235116 -0.026815 || H 0.906961 1.654231 0.281422 || O -0.10972 -0.64103 -0.232381 || S -0.434934 1.921641 0.346506 =====================================================================Thiosaccharin (TS) Thermal Free Energy = -1843.80529 Coordinates: Atom XYZ C -3.853532 -1.031197 -0.034815 || C -2.545614 -0.588091 -0.091864 || C -2.196662 0.753472 0.015653 || C -3.190285 1.712722 0.188647 || C -4.519075 1.289273 0.247507 || C -4.848161 -0.064055 0.138241 || H -4.098674 -2.082552 -0.121247 || H -2.939988 2.76326 0.275252 || H -5.306979 2.021156 0.380315 || H -5.886794 -0.369475 0.187628 || C -0.717029 0.922627 -0.080133 || N -0.007178 -0.145282 -0.253272 || S -1.021256 -1.525362 -0.312444 || O -0.961972 -2.120453 -1.642162 || O -0.737911 -2.359334 0.853227 || S -0.016322 2.512528 0.054191 || P 3.473977 0.137682 -0.327702 || H 2.631916 -0.624932 -1.16311 || O 2.922333 1.509842 -0.059107 || O 3.724754 -0.795393 0.963763 || C 2.688532 -1.047967 1.942748 || H 3.154292 -1.656475 2.715172 || H 2.339329 -0.107188 2.371308 || H 1.853473 -1.587921 1.494389 || C 5.113103 0.127052 -1.080735 || H 5.813119 0.631386 -0.412769 || H 5.445162 -0.897869 -1.253625 || H 5.06942 0.666798 -2.028338 || H 1.302273 2.080583 -0.021763 =====================================================================Tetramethylguanidine (TMG) Thermal Free Energy = -934.916484 Coordinates: Atom XYZ P -2.905301 -0.210623 -0.379721 || H -2.236271 0.368953 -1.484397 || O -2.086626 -1.259502 0.297145 || O -3.330969 1.071997 0.514185 || C -2.345797 1.757751 1.321801 || H -2.788345 2.716463 1.587169 || H -2.142349 1.178218 2.223762 || H -1.414548 1.902817 0.769438 || C -4.522927 -0.734982 -0.993447 || H -5.11808 -1.098535 -0.154059 || H -5.038761 0.098284 -1.473555 || H -4.383313 -1.546568 -1.709826 || C 1.834386 0.04302 -0.009455 || N 0.593893 0.373217 0.035746 || N 2.347268 -1.259782 0.107293 || N 2.815653 1.024429 -0.201469 || C 3.456874 -1.495696 1.031099 || H 4.053922 -2.34597 0.687866 || H 4.094286 -0.616915 1.089285 || H 3.090904 -1.721728 2.044268 || C 1.387404 -2.355277 0.073837 || H 0.814139 -2.453167 1.00742 || H 0.67913 -2.215784 -0.742413 || H 1.931075 -3.288271 -0.093405 || C 2.364372 2.407376 -0.131879 || H 1.723203 2.542221 0.737042 || H 3.240941 3.054328 -0.039192 || H 1.794437 2.707635 -1.022525 || C 3.830738 0.804323 -1.230561 || H 4.730514 1.378215 -0.990958 || H 4.091372 -0.249437 -1.291518 || H 3.472708 1.126176 -2.220812 || H -0.002667 -0.401679 0.32221 =====================================================================1,8-Diazabicyclo[5.4.0]undec-7-ene (DBU) Thermal Free Energy = -1034.375035 Coordinates: Atom XYZ P -3.221317 -0.379631 -0.403125 || H -2.339575 0.368477 -1.216735 || O -2.627048 -1.665082 0.06539 || O -3.664191 0.677292 0.745869 || C -2.766774 0.972853 1.841023 || H -3.188454 1.83906 2.34904 || H -2.729126 0.124224 2.526885 || H -1.763093 1.194242 1.468977 || C -4.768262 -0.507238 -1.334133 || H -5.520488 -0.988771 -0.707069 || H -5.119609 0.482482 -1.631251 || H -4.597647 -1.120473 -2.220978 || C 0.821941 -1.069656 0.594814 || C 1.233206 0.317748 0.126259 || C 1.305083 -2.248127 -0.268718 || C 3.607259 -0.421841 -0.407723 || C 2.691852 -2.771225 0.131676 || C 3.666234 -1.646117 0.511435 || H 1.153107 -1.207876 1.631386 || H 3.527005 -0.745092 -1.458202 || H 1.304979 -1.944442 -1.3217 || H 3.112059 -3.360975 -0.690773 || H -0.265741 -1.062487 0.610562 || H 0.57114 -3.054588 -0.196545 || H 4.560127 0.107347 -0.326846 || H 2.597894 -3.455913 0.98173 || H 4.690089 -2.033293 0.486173 || H 3.494336 -1.313432 1.539424 || C 2.943174 1.921968 -0.595401 || H 3.969175 2.130762 -0.277016 || H 2.940171 1.936744 -1.696966 || C 1.989887 2.978648 -0.058028 || H 2.223298 3.952899 -0.497978 || H 2.116944 3.066105 1.026007 || C 0.561546 2.548585 -0.376341 || H -0.158323 3.208375 0.119497 || H 0.370561 2.649095 -1.454237 || N 0.274599 1.177955 0.032428 || N 2.581111 0.58929 -0.100392 =====================================================================Water (Control) Thermal Free Energy = -648.138828 Coordinates: Atom XYZ P -0.169771 0.341067 -0.027227 || H -0.724937 -0.558481 -0.796848 || O -0.628311 -0.394469 1.23812 || O 1.374573 0.454002 -0.181155 || C 2.190544 -0.716084 -0.081209 || H 3.151617 -0.448709 0.305766 || H 1.724882 -1.420587 0.575855 || H 2.305686 -1.154474 -1.050465 || C -0.830768 2.026157 -0.216847 || H -0.415896 2.659224 0.539465 || H -0.568954 2.405413 -1.182517 || H -1.896062 2.004518 -0.118969 || O -1.441743 -1.714474 -0.514794 || H -1.27584 -1.44028 0.408805 || H -2.34873 -1.783535 -0.821723 =====================================================================Thioformic Acid (ThFA) Thermal Free Energy = -1085.136852 Coordinates: Atom XYZ P 1.430162 -0.380868 0.225387 || H 0.889193 -0.096592 1.498937 || O 0.451359 -1.08034 -0.667837 || O 1.982024 1.047917 -0.291954 || C 1.071943 2.081135 -0.732653 || H 1.687704 2.955397 -0.934458 || H 0.561876 1.765772 -1.644376 || H 0.336922 2.305232 0.042473 || C 2.980173 -1.261931 0.504125 || H 3.478308 -1.411215 -0.455193 || H 3.630221 -0.691296 1.169335 || H 2.758526 -2.234559 0.946888 || C -2.677278 0.541743 0.638919 || H -1.38893 -0.977427 -0.604382 || H -3.69028 0.876489 0.925205 || S -2.749992 -0.832159 -0.473728 || O -1.679025 1.078683 1.0588 ===================================================================== Optimized Transition State Geometries of tert-butyl Octylphosphinate with Catalyst ===================================================================== Method B3LYP basis 6-311++G(3df,3pd) SCRF = (solvent=Water) ===================================================================== Uncatalyzed Thermal Free Energy = -572.258213 Coordinates: Atom XYZ P -0.396585 0.143278 0.288201 || H -0.422219 1.640908 1.299139 || O -1.069196 1.406461 -0.309903 || O 0.995986 -0.143935 -0.543381 || C 2.256324 -0.187508 0.129886 || H 3.003304 -0.461833 -0.614218 || H 2.512531 0.792016 0.547343 || H 2.255078 -0.935126 0.93046 || C -1.517884 -1.258617 -0.027064 || H -1.715 -1.325028 -1.099115 || H -1.071509 -2.192468 0.321369 || H -2.458367 -1.091092 0.50135 =====================================================================d-Valerolactam (VL) Thermal Free Energy = -898.273018 Coordinates: Atom XYZ P 2.059688 -0.344967 -0.219099 || H 0.608286 -1.046521 0.696862 || O 1.260939 0.572291 -1.19505 || O 3.18377 0.562057 0.62383 || C 2.718086 1.556771 1.530237 || H 3.594517 1.969866 2.03092 || H 2.19662 2.360019 0.999937 || H 2.047365 1.128829 2.286821 || C 3.289723 -1.291808 -1.191845 || H 3.903262 -0.59327 -1.765828 || H 3.926841 -1.882997 -0.531081 || H 2.761888 -1.957537 -1.877878 || C -1.393211 -0.626334 0.481568 || C -2.233566 1.009457 -1.146221 || C -3.540764 1.040433 -0.360467 || C -3.898587 -0.37142 0.108644 || C -2.779232 -0.920283 0.999644 || H -0.13786 0.426033 -0.818194 || H -1.84436 2.016522 -1.31152 || H -3.435585 1.702873 0.506419 || H -4.844674 -0.378474 0.65521 || H -2.852117 -2.001248 1.138715 || H -2.391833 0.563169 -2.134834 || H -4.32871 1.459434 -0.991578 || H -4.031561 -1.022601 -0.762529 || H -2.830366 -0.483394 2.003998 || O -0.440207 -1.284872 1.057168 || N -1.17825 0.248156 -0.465129 =====================================================================Saccharin (SC) Thermal Free Energy = -1520.81887 Coordinates: Atom XYZ P 3.124418 -0.407397 -0.319077 || H 1.781896 -1.275229 -0.312073 || O 2.623248 1.040926 -0.767366 || O 3.868572 -0.311058 1.118109 || C 3.116077 -0.010319 2.316147 || H 3.822973 -0.080814 3.139841 || H 2.706705 0.999889 2.26415 || H 2.309807 -0.734219 2.457984 || C 4.526344 -0.777263 -1.392237 || H 5.256539 0.030625 -1.314342 || H 4.985723 -1.719705 -1.092164 || H 4.172835 -0.851296 -2.421758 || C -3.873531 0.269401 0.156101 || C -2.499092 0.224354 0.005382 || C -1.793361 -0.966749 -0.086865 || C -2.464047 -2.183329 -0.030396 || C -3.85179 -2.163847 0.118649 || C -4.547331 -0.954297 0.210595 || H -4.405549 1.209935 0.227709 || H -1.912777 -3.112751 -0.10304 || H -4.399723 -3.097845 0.163775 || H -5.625097 -0.963915 0.325608 || C -0.327794 -0.728181 -0.243279 || H 1.433508 1.091559 -0.619196 || O 0.484098 -1.703128 -0.324653 || N 0.029684 0.550405 -0.277847 || S -1.307653 1.575317 -0.094682 || O -1.218781 2.276339 1.184623 || O -1.506049 2.359196 -1.310094 =====================================================================Acetic Acid (AA) Thermal Free Energy = -801.472657 Coordinates: Atom XYZ P -1.409328 -0.375546 -0.222091 || H 0.037374 -0.216699 -1.406291 || O -0.716444 -0.837108 1.106061 || O -2.215646 1.035382 -0.025828 || C -1.498697 2.250431 0.256023 || H -2.218241 3.061534 0.154941 || H -1.108591 2.232587 1.276449 || H -0.674553 2.393517 -0.448238 || C -2.797768 -1.515568 -0.475845 || H -3.436196 -1.505163 0.409559 || H -3.377119 -1.213616 -1.349835 || H -2.405669 -2.522972 -0.6269 || C 4.002585 0.030551 -0.14587 || H 4.390233 0.26811 0.844854 || H 4.296558 0.80197 -0.857959 || H 4.426952 -0.923123 -0.468298 || C 2.500773 -0.072938 -0.094849 || O 1.86611 0.223928 -1.173143 || O 1.989418 -0.450467 1.014695 || H 0.580316 -0.671676 1.192038 =====================================================================Benzoic Acid (BA) Thermal Free Energy = -993.221927 Coordinates: Atom XYZ P -3.038065 -0.149309 -0.400537 || H -1.561822 0.624018 -1.250118 || O -2.389 -1.33037 0.399319 || O -3.813125 0.896781 0.591683 || C -3.073155 1.681386 1.544044 || H -3.777836 2.397662 1.963749 || H -2.68202 1.043562 2.340255 || H -2.247643 2.210731 1.06045 || C -4.449046 -0.865683 -1.288159 || H -5.107155 -1.363025 -0.573188 || H -5.000076 -0.082845 -1.811796 || H -4.079194 -1.597413 -2.008761 || C 4.413152 1.041491 -0.734471 || C 3.023823 0.976453 -0.767592 || C 2.352967 -0.031446 -0.065465 || C 3.084238 -0.972877 0.668098 || C 4.47351 -0.904614 0.698357 || C 5.139003 0.101751 -0.002087 || H 4.930502 1.823194 -1.278892 || H 2.447421 1.698219 -1.332098 || H 2.553739 -1.747938 1.206212 || H 5.037742 -1.634962 1.266942 || H 6.221885 0.153589 0.022571 || C 0.864791 -0.103127 -0.097891 || O 0.316561 -1.050614 0.567267 || H -1.097286 -1.281535 0.573132 || O 0.255193 0.791251 -0.795693 =====================================================================Formic Acid (FA) Thermal Free Energy = -762.158611 Coordinates: Atom XYZ P -0.73676 -0.40466 -0.123305 || H 0.562321 -0.182332 -0.979877 || O -0.108653 -0.577889 1.321145 || O -1.779311 0.839504 -0.134264 || C -1.307179 2.191002 0.048851 || H -2.171885 2.8354 -0.095041 || H -0.913692 2.32094 1.0589 || H -0.537823 2.436791 -0.687991 || C -1.878506 -1.780098 -0.373495 || H -2.602658 -1.794322 0.443555 || H -2.399064 -1.66636 -1.325098 || H -1.311734 -2.712412 -0.373615 || C 2.669944 0.081477 -0.268922 || O 1.921656 0.037726 -1.294111 || O 2.32432 -0.051393 0.928168 || H 0.916547 -0.364137 1.268899 || H 3.739739 0.258457 -0.466279 =====================================================================Diphenylthiourea (DPTU) Thermal Free Energy = -1582.67951 Coordinates: Atom XYZ P 3.692036 0.083154 -0.185745 || H 2.640426 -1.145561 -0.821017 || O 2.55414 0.960725 0.434926 || O 4.671258 -0.424444 1.007248 || C 4.22392 -1.440986 1.918816 || H 5.07763 -1.706865 2.535418 || H 3.42301 -1.061578 2.552622 || H 3.877795 -2.323402 1.381009 || C 4.841313 1.216318 -1.003771 || H 5.191396 1.962566 -0.28954 || H 5.691041 0.665662 -1.402927 || H 4.319586 1.713409 -1.819703 || C 0.036072 -1.032515 -0.650486 || H 1.518838 0.538465 0.167811 || H -1.210625 -2.355862 -1.488919 || N 0.25738 0.161041 -0.162933 || N -1.210484 -1.548937 -0.883914 || S 1.339069 -2.121831 -1.069251 || C -0.657525 1.237751 -0.186522 || C -1.521014 1.475028 -1.261227 || C -0.614948 2.158697 0.86473 || C -2.332276 2.602049 -1.269343 || H -1.548281 0.786959 -2.093579 || C -1.429974 3.283324 0.849648 || H 0.061219 1.985122 1.690404 || C -2.296107 3.51021 -0.214952 || H -2.992283 2.773303 -2.109332 || H -1.386339 3.983451 1.673213 || H -2.931145 4.385305 -0.226417 || C -2.414733 -1.346324 -0.173419 || C -2.455454 -0.803156 1.110883 || C -3.600389 -1.773211 -0.777965 || C -3.673132 -0.682188 1.770122 || H -1.546101 -0.491335 1.600517 || C -4.809029 -1.655761 -0.106699 || H -3.569996 -2.195415 -1.773939 || C -4.854621 -1.103597 1.170055 || H -3.691425 -0.261268 2.76634 || H -5.717459 -1.992799 -0.587255 || H -5.797017 -1.006978 1.690798 =====================================================================L-Proline (L-Pro) Thermal Free Energy = -973.522828 Coordinates: Atom XYZ P -2.832089 -0.249953 -0.265472 || H -1.30374 -0.500442 -1.326621 || O -2.350745 -0.751298 1.139533 || O -3.305624 1.316328 -0.222414 || C -2.350137 2.359194 0.043769 || H -2.863393 3.300506 -0.146844 || H -2.027974 2.32261 1.087043 || H -1.478779 2.271072 -0.610792 || C -4.425419 -1.067825 -0.557762 || H -5.09846 -0.848046 0.273123 || H -4.865385 -0.711698 -1.490658 || H -4.264443 -2.145798 -0.617142 || C 4.189608 0.410776 -1.075689 || C 3.335783 -0.869945 -0.947919 || C 2.544078 -0.701452 0.370763 || C 4.305003 0.909076 0.366998 || H 5.163555 0.223492 -1.531891 || H 3.666151 1.154321 -1.680785 || H 3.972372 -1.755043 -0.87652 || H 2.666932 -1.009128 -1.796946 || H 2.757888 -1.530933 1.058387 || H 2.951033 0.610927 1.933525 || H 4.502375 1.981933 0.433299 || H 5.120329 0.378892 0.887505 || N 2.983678 0.597109 0.92189 || C 1.027126 -0.656234 0.217416 || O 0.36361 -0.867273 1.289662 || H -1.061222 -0.841036 1.326582 || O 0.54302 -0.40196 -0.944015 =====================================================================Thiobenzoic Acid (TBA) Thermal Free Energy = -1316.17422 Coordinates: Atom XYZ P 2.818652 -0.220591 -0.384526 || H 1.402973 -0.534013 -0.395516 || O 2.862047 1.378698 -0.358616 || O 3.653259 -0.767598 0.870998 || C 3.081648 -0.768685 2.196536 || H 3.775981 -1.31219 2.828944 || H 2.972785 0.250836 2.56169 || H 2.115304 -1.270827 2.196978 || C 3.914525 -0.678816 -1.731269 || H 4.894508 -0.228211 -1.577183 || H 4.01044 -1.761831 -1.7712 || H 3.490104 -0.319238 -2.666686 || C -4.072422 -1.651413 -0.124184 || C -2.717302 -1.355977 -0.175861 || C -2.271266 -0.032114 -0.072038 || C -3.218016 0.986451 0.079354 || C -4.573026 0.690915 0.124505 || C -5.004386 -0.628834 0.024808 || H -4.401544 -2.67873 -0.200943 || H -1.993585 -2.148033 -0.293657 || H -2.881547 2.009399 0.15765 || H -5.292874 1.489966 0.237559 || H -6.060723 -0.858469 0.062373 || C -0.804326 0.247387 -0.130976 || H 1.377919 1.898632 -0.056449 || O -0.070179 -0.753602 -0.408337 || S -0.203944 1.816131 0.16917 =====================================================================Thiosaccharin (TS) Thermal Free Energy = -1843.77484 Coordinates: Atom XYZ C -3.751154 -0.961958 0.207731 || C -2.438891 -0.570147 0.007305 || C -2.043981 0.76171 -0.065293 || C -3.001036 1.764441 0.069 || C -4.330597 1.396149 0.270537 || C -4.70407 0.050302 0.339696 || H -4.027937 -2.007802 0.25822 || H -2.702893 2.804036 0.01396 || H -5.087468 2.164845 0.374514 || H -5.743797 -0.212105 0.496771 || C -0.574189 0.911854 -0.287712 || N 0.051902 -0.25814 -0.416434 || S -0.984152 -1.598766 -0.209355 || O -1.056384 -2.379319 -1.440623 || O -0.613091 -2.286715 1.028616 || S 0.178959 2.426533 -0.340017 || P 3.051567 -0.028867 -0.256534 || H 1.486082 -0.348387 -0.372356 || O 3.174289 1.531805 -0.605652 || O 3.638916 -0.313142 1.223751 || C 2.845603 -0.037872 2.404149 || H 3.44712 -0.365281 3.249083 || H 2.646404 1.032374 2.486873 || H 1.909125 -0.598902 2.376551 || C 4.311984 -0.819178 -1.27581 || H 5.28057 -0.363527 -1.060043 || H 4.349321 -1.88647 -1.055231 || H 4.06341 -0.668663 -2.32729 || H 2.094477 2.052741 -0.554359 =====================================================================Tetramethylguanidine (TMG) Thermal Free Energy = -934.887048 Coordinates: Atom XYZ P -1.896102 0.366536 -0.195827 || H -0.555468 0.224861 1.049318 || O -1.305318 -0.534857 -1.28322 || O -3.440328 -0.145716 0.260503 || C -3.583371 -1.459987 0.778789 || H -4.638567 -1.602266 1.018379 || H -3.27795 -2.212907 0.04456 || H -2.996283 -1.598273 1.698473 || C -2.484343 1.95655 -0.925801 || H -3.182745 1.735812 -1.737136 || H -2.982664 2.567957 -0.170094 || H -1.628469 2.502424 -1.330062 || C 1.49859 -0.151163 0.561552 || N 0.488958 -0.286288 1.414473 || N 2.045688 -1.197557 -0.118761 || N 1.988079 1.099174 0.331054 || C 3.480169 -1.310222 -0.357999 || H 3.709513 -1.344125 -1.42836 || H 4.005234 -0.468089 0.088969 || H 3.856763 -2.230842 0.101442 || C 1.231162 -2.37873 -0.412461 || H 1.253256 -3.112392 0.404896 || H 0.209258 -2.05915 -0.637206 || H 1.639577 -2.857557 -1.30488 || C 1.752881 2.179971 1.286091 || H 1.560228 1.7605 2.270647 || H 2.641892 2.816066 1.326535 || H 0.895839 2.796309 0.995284 || C 2.469391 1.512174 -0.985665 || H 3.535496 1.76332 -0.966142 || H 2.294412 0.72222 -1.712059 || H 1.913328 2.397171 -1.308478 || H 0.308102 -1.253345 1.66066 =====================================================================1,8-Diazabicyclo[5.4.0]undec-7-ene (DBU) Thermal Free Energy = -1034.35692 Coordinates: Atom XYZ P -2.817388 -0.43988 -0.346089 || H -1.257327 0.217787 -0.365945 || O -2.909764 -1.961569 -0.508737 || O -3.592017 0.059194 1.063189 || C -3.000222 -0.289923 2.320389 || H -3.565948 0.224013 3.097778 || H -3.052838 -1.368502 2.495835 || H -1.953941 0.030609 2.371471 || C -3.974494 0.390944 -1.504726 || H -4.98527 -0.000409 -1.360093 || H -3.974745 1.471104 -1.342759 || H -3.656127 0.185988 -2.529413 || C 0.979151 -1.305744 -0.036318 || C 1.089385 0.206063 -0.149278 || C 2.023268 -2.113176 -0.828014 || C 3.614891 0.207134 0.037391 || C 3.320263 -2.349921 -0.041794 || C 3.748002 -1.124753 0.778208 || H 1.01602 -1.581132 1.023156 || H 3.968705 0.107266 -0.997201 || H 2.238866 -1.599112 -1.770379 || H 4.119087 -2.625452 -0.737877 || H -0.020954 -1.560319 -0.382832 || H 1.583348 -3.074368 -1.105905 || H 4.270074 0.933821 0.518976 || H 3.191319 -3.199847 0.636397 || H 4.797734 -1.233399 1.06578 || H 3.184519 -1.0658 1.714156 || C 2.332246 2.312155 -0.080295 || H 3.125673 2.663275 0.581792 || H 2.614019 2.58677 -1.104568 || C 1.003418 2.949308 0.298106 || H 1.041656 4.02297 0.101299 || H 0.819748 2.812727 1.36803 || C -0.103512 2.284048 -0.506989 || H -1.092429 2.597535 -0.158195 || H -0.032799 2.5736 -1.562399 || N -0.033052 0.829956 -0.397332 || N 2.276238 0.841653 0.037124 =====================================================================Water (Control) Thermal Free Energy = -648.750121 Coordinates: Atom XYZ P -0.105498 0.253763 0.088845 || H -1.072563 -0.60498 -0.876492 || O -1.370915 0.519008 1.071727 || O 1.165372 -0.663331 0.772896 || C 2.103694 -1.013231 -0.247899 || H 2.898917 -1.587085 0.180133 || H 1.611671 -1.592055 -1.001408 || H 2.502594 -0.122366 -0.686234 || C 0.672298 1.74053 -0.616108 || H 1.163685 2.288361 0.160628 || H 1.38852 1.451351 -1.356583 || H -0.078034 2.355964 -1.066821 || O -2.173089 -0.891599 -0.738419 || H -2.067455 -0.247299 0.332284 || H -2.391769 -1.824762 -0.68377 =====================================================================Thioformic Acid (ThFA) Thermal Free Energy = -1085.11258 Coordinates: Atom XYZ P 1.068766 -0.389302 0.092927 || H -0.14259 -0.203314 0.936773 || O 0.502893 -0.662296 -1.380899 || O 2.066839 0.865069 0.015491 || C 1.555292 2.211801 -0.072352 || H 2.408343 2.872175 0.044557 || H 1.093504 2.376486 -1.04408 || H 0.833714 2.401698 0.720928 || C 2.242749 -1.720668 0.368328 || H 2.975564 -1.736017 -0.437818 || H 2.747106 -1.572222 1.320843 || H 1.702614 -2.665249 0.389739 || C -2.438853 0.070481 0.89007 || H -1.065391 -0.346156 -1.404189 || H -3.375677 0.235859 1.429581 || S -2.537194 -0.017849 -0.786256 || O -1.415819 -0.028752 1.629606 ===================================================================== Optimized Product Geometries of tert-butyl Octylphosphinate with Catalyst ===================================================================== Method B3LYP basis 6-311++G(3df,3pd) SCRF = (solvent=Water) ===================================================================== Uncatalyzed Thermal Free Energy = -572.333787 Coordinates: Atom XYZ P -0.382937 0.083644 0.526316 || H -0.584351 2.249424 0.076345 || O -0.81603 1.434166 -0.37949 || O 0.901734 -0.549921 -0.325157 || C 2.223111 -0.092782 -0.034964 || H 2.914798 -0.844074 -0.41659 || H 2.422888 0.859691 -0.536517 || H 2.378479 0.025674 1.043694 || C -1.629207 -1.04363 -0.199008 || H -1.575943 -0.998591 -1.288997 || H -1.437353 -2.064496 0.136094 || H -2.623521 -0.737779 0.132239 =====================================================================d-Valerolactam (VL) Thermal Free Energy = -898.274824 Coordinates: Atom XYZ P -2.247273 0.085941 -0.441771 || H -0.210975 1.321831 -0.636977 || O -1.41323 -1.31473 -0.246493 || O -3.231045 0.193622 0.898478 || C -2.685964 0.688417 2.121657 || H -3.526564 0.89963 2.782967 || H -2.040817 -0.060172 2.592426 || H -2.114054 1.610124 1.961771 || C -3.563281 -0.489355 -1.573601 || H -4.038381 -1.380244 -1.156932 || H -4.308487 0.29673 -1.706758 || H -3.117605 -0.731422 -2.540424 || C 1.595852 0.717001 -0.325612 || C 2.211216 -1.483394 0.341554 || C 3.574755 -0.929887 0.762038 || C 4.045318 0.121943 -0.244498 || C 3.008848 1.246555 -0.329385 || H -0.446882 -1.095023 -0.143256 || H 1.775032 -2.080461 1.147499 || H 3.497339 -0.476442 1.757596 || H 5.020677 0.529856 0.032589 || H 3.138826 1.859898 -1.224662 || H 2.328469 -2.163807 -0.511584 || H 4.292516 -1.751672 0.840415 || H 4.16507 -0.34439 -1.229147 || H 3.101355 1.93121 0.522097 || O 0.710319 1.669283 -0.668518 || N 1.220683 -0.466835 -0.03453 =====================================================================Saccharin (SC) Thermal Free Energy = -1520.82853 Coordinates: Atom XYZ P 3.257148 -0.452938 -0.356639 || H 1.292632 -1.485019 -0.319535 || O 2.779808 1.07477 -0.733095 || O 4.131709 -0.30961 1.040928 || C 3.445958 -0.173422 2.291208 || H 4.198857 -0.266229 3.072999 || H 2.966454 0.806318 2.36733 || H 2.693884 -0.959843 2.420022 || C 4.68647 -0.607704 -1.476958 || H 5.351795 0.246093 -1.33301 || H 5.223578 -1.533367 -1.26439 || H 4.330073 -0.624078 -2.508514 || C -3.980527 0.312341 0.135121 || C -2.605373 0.246677 0.015325 || C -1.918253 -0.956874 -0.078924 || C -2.608186 -2.164236 -0.056213 || C -3.998462 -2.121262 0.062926 || C -4.674812 -0.9018 0.157 || H -4.499268 1.259971 0.208489 || H -2.076193 -3.10445 -0.129584 || H -4.56239 -3.046232 0.082781 || H -5.754682 -0.894815 0.248374 || C -0.461732 -0.716198 -0.194878 || H 1.816867 1.162248 -0.592213 || O 0.327753 -1.7639 -0.284902 || N -0.04628 0.511138 -0.197839 || S -1.384963 1.577387 -0.04166 || O -1.302532 2.256785 1.243836 || O -1.519984 2.355978 -1.264189 =====================================================================Acetic Acid (AA) Thermal Free Energy = -801.479111 Coordinates: Atom XYZ P -1.274511 -0.379808 -0.244183 || H 0.90845 -0.136414 -1.07489 || O -0.841908 -0.755543 1.301694 || O -2.282441 0.9313 -0.098088 || C -1.71727 2.233761 0.069761 || H -2.528121 2.949768 -0.061999 || H -1.296858 2.349195 1.073214 || H -0.938737 2.430629 -0.676352 || C -2.60288 -1.60877 -0.483963 || H -3.312955 -1.542517 0.343146 || H -3.117657 -1.417071 -1.426882 || H -2.163248 -2.607651 -0.509205 || C 3.989642 0.107563 -0.131464 || H 4.444737 0.084714 0.855978 || H 4.220549 1.051956 -0.629857 || H 4.395666 -0.694883 -0.751601 || C 2.499082 -0.050261 -0.010158 || O 1.886992 -0.038227 -1.198454 || O 1.910428 -0.17379 1.048446 || H 0.109819 -0.574278 1.427352 =====================================================================Benzoic Acid (BA) Thermal Free Energy = -993.228347 Coordinates: Atom XYZ P 2.909908 -0.005475 -0.431346 || H 0.712903 -0.73791 -0.752375 || O 2.520442 1.494162 0.129739 || O 3.860057 -0.672324 0.755601 || C 3.240664 -1.266268 1.899408 || H 4.022218 -1.799119 2.440464 || H 2.811643 -0.500375 2.552368 || H 2.458158 -1.975671 1.606611 || C 4.288665 0.444475 -1.54031 || H 5.008058 1.058624 -0.994396 || H 4.778898 -0.459315 -1.905823 || H 3.894025 1.00924 -2.38706 || C -4.407815 -1.134865 -0.565008 || C -3.019907 -1.063823 -0.636641 || C -2.347121 0.024952 -0.068819 || C -3.073023 1.038551 0.567711 || C -4.459584 0.963421 0.635885 || C -5.127913 -0.123056 0.069898 || H -4.927999 -1.978306 -1.004147 || H -2.453377 -1.844061 -1.127627 || H -2.535561 1.873003 1.000503 || H -5.020002 1.749502 1.128596 || H -6.209371 -0.180918 0.123588 || C -0.86588 0.140682 -0.120089 || O -0.25095 1.070691 0.379714 || H 1.561765 1.53239 0.316762 || O -0.26936 -0.8687 -0.76249 =====================================================================Formic Acid (FA) Thermal Free Energy = -762.164675 Coordinates: Atom XYZ P -0.804233 -0.390201 -0.227208 || H 1.309985 -0.077317 -1.130776 || O -0.334548 -0.722196 1.318557 || O -1.873504 0.868264 -0.085869 || C -1.377809 2.201581 0.064806 || H -2.228135 2.870597 -0.063654 || H -0.954036 2.348163 1.06262 || H -0.619846 2.433921 -0.692015 || C -2.067423 -1.689545 -0.439029 || H -2.772325 -1.650341 0.394173 || H -2.600338 -1.53625 -1.378872 || H -1.576506 -2.664357 -0.45704 || C 2.925772 0.058586 -0.117145 || O 2.287057 0.046972 -1.27823 || O 2.421988 -0.0666 0.977635 || H 0.610114 -0.507373 1.432742 || H 4.003413 0.200721 -0.2676 =====================================================================Diphenylthiourea (DPTU) Thermal Free Energy = -1582.68587 Coordinates: Atom XYZ P 3.981687 0.065593 -0.312356 || H 2.093456 -1.590559 -1.108674 || O 2.790343 0.917437 0.448293 || O 4.935375 -0.481813 0.944017 || C 4.543756 -1.66065 1.64588 || H 5.380368 -1.943767 2.285165 || H 3.665404 -1.471672 2.271408 || H 4.324789 -2.484311 0.956268 || C 5.091083 1.454126 -0.755638 || H 5.278234 2.066836 0.129096 || H 6.035572 1.066404 -1.141786 || H 4.608935 2.060651 -1.525007 || C -0.18693 -1.126744 -0.620542 || H 1.895333 0.550987 0.25074 || H -1.515968 -2.424911 -1.428996 || N 0.185891 0.037386 -0.233724 || N -1.462605 -1.61433 -0.82903 || S 1.022258 -2.412232 -0.943318 || C -0.639226 1.186991 -0.2285 || C -1.492984 1.512891 -1.292096 || C -0.498492 2.091837 0.831718 || C -2.20295 2.709415 -1.27857 || H -1.587256 0.836983 -2.133304 || C -1.22258 3.280144 0.84442 || H 0.192192 1.858663 1.633655 || C -2.079616 3.595394 -0.208698 || H -2.854603 2.9513 -2.111011 || H -1.104711 3.967697 1.674574 || H -2.636435 4.525237 -0.202233 || C -2.657124 -1.299896 -0.133018 || C -2.651178 -0.797414 1.170622 || C -3.875526 -1.564964 -0.767575 || C -3.85779 -0.552668 1.820379 || H -1.714112 -0.604814 1.675502 || C -5.075327 -1.331344 -0.103262 || H -3.879571 -1.94888 -1.782546 || C -5.073224 -0.817312 1.192269 || H -3.842968 -0.159094 2.830271 || H -6.012608 -1.543496 -0.604925 || H -6.007583 -0.626651 1.706684 =====================================================================L-Proline (L-Pro) Thermal Free Energy = -973.528923 Coordinates: Atom XYZ P -2.624095 -0.281392 -0.33902 || H -0.324155 -0.376188 -0.816453 || O -2.495651 -0.76615 1.230576 || O -3.408149 1.180576 -0.273219 || C -2.663702 2.363137 0.031827 || H -3.308474 3.210848 -0.199173 || H -2.398837 2.39298 1.09286 || H -1.751569 2.429148 -0.57215 || C -4.09076 -1.253977 -0.826845 || H -4.893083 -1.087384 -0.104842 || H -4.422183 -0.950521 -1.821276 || H -3.826547 -2.313068 -0.841603 || C 3.939365 0.100508 -1.259761 || C 3.403675 -1.124991 -0.499405 || C 2.580248 -0.52443 0.665403 || C 4.144491 1.122508 -0.140486 || H 4.857745 -0.111935 -1.810346 || H 3.189399 0.465359 -1.965079 || H 4.233694 -1.70177 -0.08231 || H 2.815809 -1.793344 -1.128116 || H 2.778624 -1.047559 1.605887 || H 3.096747 1.229117 1.671686 || H 4.158419 2.153666 -0.502562 || H 5.097832 0.930674 0.377526 || N 2.975384 0.900292 0.723254 || C 1.065891 -0.562242 0.485938 || O 0.302788 -0.676434 1.430016 || H -1.554228 -0.758911 1.496417 || O 0.664674 -0.42241 -0.777117 =====================================================================Ethylene Glycol (EG) Thermal Free Energy = -802.626078 Coordinates: Atom XYZ P -1.880044 -0.478769 -0.528106 || H 2.300781 0.462946 -1.436012 || O -0.405767 -0.507878 0.243828 || O -2.796123 0.567433 0.406388 || C -2.775818 1.959224 0.094972 || H -3.627972 2.415187 0.600378 || H -1.85575 2.429961 0.457971 || H -2.863558 2.130816 -0.984315 || C -2.552287 -1.998545 0.248406 || H -2.443006 -1.936102 1.333525 || H -3.607718 -2.106263 -0.008302 || H -2.002299 -2.864434 -0.126007 || C 3.346773 -0.286928 0.733996 || H 2.583367 -1.0292 0.991675 || H 4.017755 -0.147967 1.591272 || C 2.681919 1.03025 0.386007 || H 3.442875 1.785545 0.158609 || H 2.077568 1.382119 1.223502 || O 4.07796 -0.690137 -0.430902 || H 4.321412 -1.616782 -0.353852 || O 1.795666 0.886139 -0.72955 || H 0.279801 0.007236 -0.225258 =====================================================================Thiobenzoic Acid (TBA) Thermal Free Energy = -1316.1768 Coordinates: Atom XYZ P 2.977183 -0.339571 -0.376234 || H 0.714247 -0.730744 -0.31718 || O 2.993203 1.287083 -0.659436 || O 3.872531 -0.545498 1.003421 || C 3.259881 -0.328479 2.278578 || H 3.943172 -0.726546 3.02819 || H 3.109573 0.739618 2.460156 || H 2.298735 -0.849013 2.353436 || C 4.292325 -0.842709 -1.536922 || H 5.18633 -0.242144 -1.356111 || H 4.524335 -1.899445 -1.395044 || H 3.944786 -0.682737 -2.559235 || C -4.274589 -1.611569 -0.049736 || C -2.908597 -1.362152 -0.121891 || C -2.422949 -0.044765 -0.060692 || C -3.337136 1.011757 0.072191 || C -4.700561 0.757106 0.143218 || C -5.173839 -0.554361 0.082708 || H -4.637638 -2.631781 -0.097555 || H -2.210518 -2.181466 -0.225151 || H -2.963375 2.026402 0.118092 || H -5.396258 1.581922 0.24527 || H -6.23877 -0.750531 0.138151 || C -0.96701 0.212779 -0.137899 || H 2.097945 1.64462 -0.508014 || O -0.264046 -0.901606 -0.286598 || S -0.27806 1.728122 -0.044871 =====================================================================Thiosaccharin (TS) Thermal Free Energy = --1843.79325 Coordinates: Atom XYZ C -3.945878 -0.897582 0.11764 || C -2.614438 -0.532563 0.013787 || C -2.187113 0.793157 -0.019926 || C -3.133228 1.812956 0.054333 || C -4.479727 1.471501 0.15984 || C -4.884133 0.133273 0.19117 || H -4.247855 -1.937307 0.140497 || H -2.809623 2.846008 0.028112 || H -5.225761 2.255111 0.217744 || H -5.936907 -0.109453 0.273171 || C -0.714726 0.943013 -0.138824 || N -0.140294 -0.281438 -0.204825 || S -1.213577 -1.638613 -0.096508 || O -1.194716 -2.376427 -1.349962 || O -0.970189 -2.345236 1.152545 || S 0.095565 2.391698 -0.181169 || P 3.270678 -0.130343 -0.337037 || H 0.882839 -0.427395 -0.248518 || O 3.32642 1.482688 -0.707938 || O 4.183997 -0.281496 1.038459 || C 3.587682 -0.022337 2.313209 || H 4.273822 -0.407778 3.066826 || H 3.453453 1.052506 2.467369 || H 2.621766 -0.529535 2.413346 || C 4.560707 -0.717486 -1.486699 || H 5.469017 -0.127814 -1.345362 || H 4.772092 -1.770756 -1.295421 || H 4.204041 -0.601147 -2.511757 || H 2.45421 1.893597 -0.565858 =====================================================================Tetramethylguanidine (TMG) Thermal Free Energy = -934.909593 Coordinates: Atom XYZ P 2.963753 -0.304797 -0.582257 || H -0.767777 -1.100615 -1.386213 || O 1.764477 0.817253 -0.437529 || O 3.502091 -0.52095 0.99808 || C 2.831134 -1.47232 1.815812 || H 3.45308 -1.639388 2.696639 || H 1.853853 -1.096463 2.140233 || H 2.689675 -2.426088 1.291862 || C 4.321881 0.847168 -1.030539 || H 4.356803 1.669814 -0.312565 || H 5.275541 0.315809 -1.027561 || H 4.134813 1.243585 -2.03082 || C -1.89284 0.002435 -0.279884 || N -0.754591 -0.240935 -0.846823 || N -2.140468 1.242711 0.279429 || N -2.940799 -0.915689 -0.168396 || C -2.765803 1.348452 1.596342 || H -3.437323 2.211756 1.627274 || H -3.335011 0.45015 1.822319 || H -2.004305 1.479658 2.377268 || C -1.216645 2.331543 -0.028795 || H -0.295913 2.282612 0.563929 || H -0.941479 2.294298 -1.08099 || H -1.72219 3.278414 0.177268 || C -2.659114 -2.311675 -0.465255 || H -1.717701 -2.61255 -0.004637 || H -3.45735 -2.927642 -0.044972 || H -2.608774 -2.519558 -1.545611 || C -4.301589 -0.503308 -0.515585 || H -5.025907 -1.023701 0.117818 || H -4.418154 0.568323 -0.376644 || H -4.529318 -0.74005 -1.564859 || H 0.857465 0.436795 -0.592344 =====================================================================1,8-Diazabicyclo[5.4.0]undec-7-ene (DBU) Thermal Free Energy = -1034.36894 Coordinates: Atom XYZ P -3.517171 0.194848 -0.327531 || H -1.308859 -0.057806 -0.62116 || O -2.143859 -0.583955 -0.795954 || O -4.009377 -0.638753 1.050105 || C -3.481395 -0.23612 2.308611 || H -4.084953 -0.714267 3.081758 || H -2.440376 -0.559427 2.423999 || H -3.531954 0.852352 2.437763 || C -4.686555 -0.680965 -1.440358 || H -4.552457 -1.760113 -1.335496 || H -5.713546 -0.411454 -1.186358 || H -4.482251 -0.386591 -2.472 || C 1.176425 -1.344376 0.082682 || C 1.289563 0.162898 -0.087837 || C 2.169754 -2.188818 -0.735431 || C 3.826792 0.128829 0.005714 || C 3.501763 -2.429525 -0.010741 || C 3.994033 -1.194396 0.758574 || H 1.266844 -1.588251 1.1477 || H 4.111743 -0.000284 -1.050187 || H 2.346129 -1.701013 -1.700171 || H 4.260681 -2.738538 -0.737807 || H 0.15566 -1.592621 -0.201979 || H 1.705396 -3.149815 -0.972171 || H 4.534245 0.848434 0.424307 || H 3.395264 -3.26218 0.692903 || H 5.057974 -1.314758 0.985944 || H 3.487804 -1.110193 1.724854 || C 2.590871 2.239517 -0.108571 || H 3.40365 2.621412 0.515946 || H 2.857111 2.457528 -1.153948 || C 1.27656 2.916855 0.249387 || H 1.327729 3.981908 0.006703 || H 1.102422 2.831215 1.326745 || C 0.150493 2.228267 -0.511789 || H -0.826877 2.581443 -0.171771 || H 0.209399 2.471352 -1.581262 || N 0.182088 0.776806 -0.353358 || N 2.511177 0.787141 0.101072 =====================================================================Water (Control) Thermal Free Energy = -648.795719 Coordinates: Atom XYZ P -0.092951 0.362328 -0.00284 || H -1.201045 -0.861522 -0.978553 || O -0.657403 -0.440316 1.396379 || O 1.599068 0.345394 -0.249589 || C 2.085419 -0.99367 -0.126018 || H 3.144168 -1.004267 -0.280417 || H 1.864004 -1.364641 0.852887 || H 1.611998 -1.61406 -0.858062 || C -0.592295 2.100941 -0.203543 || H -0.076352 2.705214 0.513085 || H -0.346477 2.430882 -1.191274 || H -1.647627 2.188878 -0.050437 || O -1.799165 -1.444068 -0.629968 || H -1.333277 -0.939385 0.743318 || H -2.719871 -1.307726 -0.865152 =====================================================================Thioformic Acid (ThFA) Thermal Free Energy = -1085.11668 Coordinates: Atom XYZ P 1.148506 -0.38931 0.201245 || H -0.84844 -0.139639 1.253677 || O 0.665649 -0.76708 -1.331082 || O 2.140401 0.924376 0.027433 || C 1.566836 2.228171 -0.115245 || H 2.380994 2.943711 -0.005872 || H 1.114602 2.346714 -1.104029 || H 0.812772 2.418869 0.656377 || C 2.479554 -1.619645 0.398711 || H 3.167665 -1.549202 -0.446342 || H 3.019032 -1.432944 1.328596 || H 2.039967 -2.618253 0.429989 || C -2.705989 0.050646 0.759262 || H -0.287457 -0.580232 -1.427294 || H -3.675327 0.195733 1.235675 || S -2.58805 -0.050317 -0.878228 || O -1.754175 -0.019181 1.660627 ===================================================================== Optimized Reactant Geometries of di tert-butyl Phosphite with Catalyst ===================================================================== Method B3LYP basis 6-311++G(3df,3pd) SCRF = (solvent=Water) ===================================================================== Uncatalyzed Thermal Free Energy = -647.615517 Coordinates: Atom XYZ P -0.020394 0.535004 0.259738 || H 0.160961 0.496661 1.658918 || O -0.698897 1.744637 -0.239178 || O 1.450626 0.293236 -0.324358 || C 2.229896 -0.874658 -0.005364 || H 3.207382 -0.718448 -0.457053 || H 2.343698 -0.983757 1.077618 || H 1.760119 -1.76715 -0.420902 || O -0.738971 -0.878337 -0.059967 || C -2.176365 -0.994088 -0.078872 || H -2.612305 -0.219944 -0.711216 || H -2.396794 -1.979783 -0.484128 || H -2.580392 -0.916457 0.934138 =====================================================================Ethylene Glycol (EG) Thermal Free Energy = -877.905419 Coordinates: Atom XYZ P 1.068804 -0.107963 0.269625 || H 0.271932 -0.163763 1.417265 || O 0.355576 -0.303407 -1.021873 || O 1.880806 1.285818 0.351899 || C 1.383857 2.476825 -0.296817 || H 2.195038 3.201468 -0.258827 || H 1.113085 2.264478 -1.331579 || H 0.515698 2.867924 0.238996 || C -3.060675 -0.734119 -0.65384 || H -4.003277 -1.004245 -1.143957 || O -2.371113 0.148548 -1.514103 || H -1.415299 0.020089 -1.395855 || O -2.210792 0.038549 1.477778 || H -2.442631 0.501151 2.288429 || H -2.49379 -1.660089 -0.491753 || C -3.404803 -0.118159 0.691607 || H -4.113681 -0.775191 1.21505 || H -3.880297 0.855758 0.524384 || O 2.189707 -1.181949 0.649668 || C 3.240958 -1.537826 -0.273105 || H 3.927942 -0.698898 -0.399817 || H 3.763557 -2.379679 0.176065 || H 2.82018 -1.83037 -1.236803 =====================================================================Thiosaccharin (TS) Thermal Free Energy = -1919.06556 Coordinates: Atom XYZ C -4.149278 -0.910107 -0.217087 || C -2.824693 -0.516721 -0.190259 || C -2.431198 0.799636 0.023622 || C -3.394973 1.783924 0.222898 || C -4.739814 1.410658 0.198833 || C -5.113832 0.08219 -0.017616 || H -4.429433 -1.942535 -0.385847 || H -3.110548 2.81541 0.393154 || H -5.504981 2.162595 0.350992 || H -6.164249 -0.183994 -0.031433 || C -0.944088 0.914157 0.001782 || N -0.266294 -0.165302 -0.21454 || S -1.328166 -1.498355 -0.409491 || O -1.231183 -2.006703 -1.771919 || O -1.126488 -2.414163 0.710488 || S -0.192433 2.464828 0.276567 || P 3.226236 -0.084068 -0.048238 || H 2.465226 -0.751189 -1.019646 || O 2.729067 1.29625 0.2325 || O 3.337236 -1.090009 1.183005 || C 2.227244 -1.337063 2.081445 || H 2.616905 -2.005005 2.846254 || H 1.897217 -0.401823 2.536038 || H 1.399399 -1.813569 1.555525 || H 1.102408 1.988028 0.231511 || O 4.740775 -0.159182 -0.563066 || C 5.299545 0.885955 -1.385215 || H 5.09462 1.865648 -0.952186 || H 6.371651 0.702791 -1.412188 || H 4.89316 0.832881 -2.398537 =====================================================================Tetramethylguanidine (TMG) Thermal Free Energy = -1010.17773 Coordinates: Atom XYZ P 2.2104 -0.116096 0.246573 || H 1.623096 0.601919 1.294629 || O 1.754693 -1.503419 0.008041 || O 2.004932 0.812961 -1.059088 || C 2.298286 2.219657 -1.020116 || H 2.012077 2.618784 -1.991545 || H 1.715711 2.717516 -0.239192 || H 3.363995 2.389284 -0.849105 || C -2.056095 -0.119805 0.434107 || N -1.021601 -0.091327 1.199641 || N -2.478041 -1.205758 -0.342873 || N -2.86568 1.016144 0.3183 || C -3.888232 -1.591188 -0.324114 || H -4.081362 -2.346261 0.452957 || H -4.516377 -0.727475 -0.120862 || H -4.173088 -2.019208 -1.290147 || C -1.570916 -2.338666 -0.474751 || H -1.8673 -2.921928 -1.350379 || H -0.54385 -2.001872 -0.612961 || H -1.604702 -3.00708 0.40067 || C -2.610288 2.096651 1.260386 || H -2.45548 1.688285 2.256741 || H -1.718594 2.682617 0.994391 || H -3.476944 2.763626 1.268037 || C -3.222946 1.48994 -1.017334 || H -2.450771 2.162673 -1.42147 || H -3.333908 0.653689 -1.703065 || H -4.166619 2.041636 -0.975096 || H -0.618338 -1.018578 1.305152 || O 3.765529 0.047817 0.663492 || C 4.77905 -0.816506 0.110125 || H 5.693504 -0.602351 0.660281 || H 4.497558 -1.862619 0.238848 || H 4.928275 -0.60398 -0.951344 =====================================================================1,8-Diazabicyclo[5.4.0]undec-7-ene (DBU) Thermal Free Energy = -1109.63765 Coordinates: Atom XYZ P -2.791841 -0.414586 0.052719 || H -1.696952 0.457685 -0.0716 || O -2.51969 -1.868303 0.007942 || O -3.516631 0.013123 1.438843 || C -3.822431 1.388591 1.7169 || H -4.202987 1.418761 2.736557 || H -2.925645 2.012128 1.647972 || H -4.582039 1.764115 1.026909 || C 1.23764 -1.089347 0.561008 || C 1.593328 0.317131 0.102631 || C 1.811245 -2.241479 -0.282576 || C 4.024756 -0.297235 -0.323279 || C 3.206494 -2.691872 0.172993 || C 4.102554 -1.518806 0.597828 || H 1.53456 -1.209873 1.609561 || H 4.012952 -0.621802 -1.376313 || H 1.834995 -1.937853 -1.335078 || H 3.691006 -3.252747 -0.63394 || H 0.151491 -1.133358 0.541439 || H 1.119596 -3.086491 -0.236655 || H 4.943363 0.281008 -0.195766 || H 3.114422 -3.385942 1.015477 || H 5.144804 -1.853268 0.620337 || H 3.8663 -1.198468 1.616851 || C 3.24185 2.004238 -0.564656 || H 4.242615 2.270586 -0.21106 || H 3.279145 2.007892 -1.665562 || C 2.214129 3.013333 -0.074693 || H 2.412493 3.994648 -0.516046 || H 2.295177 3.116684 1.012303 || C 0.823277 2.506251 -0.442405 || H 0.052186 3.127841 0.024712 || H 0.665207 2.591764 -1.526615 || N 0.595506 1.123773 -0.037314 || N 2.93303 0.658522 -0.06827 || O -3.747291 0.157781 -1.126456 || C -4.811469 -0.646746 -1.671717 || H -5.179642 -0.113223 -2.546428 || H -4.435962 -1.629855 -1.959764 || H -5.618571 -0.762672 -0.943829 =====================================================================Water (Control) Thermal Free Energy = -724.075526 Coordinates: Atom XYZ P 0.068768 -0.045589 0.332311 || H -0.043204 -0.522265 1.647902 || O -1.154882 0.502531 -0.293851 || O 1.276594 0.996916 0.538225 || C 1.494657 2.099165 -0.373364 || H 2.194861 2.76619 0.124984 || H 1.926711 1.737229 -1.308577 || H 0.555267 2.615363 -0.573151 || O -3.89118 -0.201602 0.082194 || H -2.977282 0.077145 -0.095487 || H -4.317705 -0.213033 -0.778731 || O 0.664905 -1.285793 -0.500268 || C 1.847177 -1.989293 -0.072765 || H 1.724156 -2.377885 0.942454 || H 1.971341 -2.819984 -0.764174 || H 2.719825 -1.334581 -0.11351 ===================================================================== Optimized Transition State Geometries of di tert-butyl Phosphite with Catalyst ===================================================================== Method B3LYP basis 6-311++G(3df,3pd) SCRF = (solvent=Water) ===================================================================== Uncatalyzed Thermal Free Energy = -647.521724 Coordinates: Atom XYZ P 0.008672 0.415456 0.300024 || H -0.186804 1.871515 1.341446 || O -0.593125 1.682509 -0.330142 || O 1.497567 0.242484 -0.321802 || C 2.33127 -0.865161 0.053508 || H 3.317972 -0.660919 -0.358695 || H 2.40605 -0.953435 1.142629 || H 1.938943 -1.794252 -0.364634 || O -0.881811 -0.856164 -0.20954 || C -2.300274 -0.887264 0.017599 || H -2.789472 -0.067115 -0.511697 || H -2.65539 -1.840591 -0.370507 || H -2.528398 -0.823133 1.086322 =====================================================================Thiosaccharin (TS) Thermal Free Energy = -1919.04629 Coordinates: Atom XYZ C -4.227135 -0.852488 -0.094792 || C -2.883296 -0.524114 -0.09569 || C -2.419782 0.781572 0.012381 || C -3.337094 1.82342 0.127811 || C -4.697832 1.519088 0.130342 || C -5.13983 0.198259 0.020881 || H -4.558666 -1.879887 -0.180458 || H -2.99231 2.846633 0.213766 || H -5.423379 2.3189 0.218959 || H -6.20209 -0.015694 0.025422 || C -0.932977 0.86634 -0.010996 || N -0.341668 -0.331893 -0.139627 || S -1.478382 -1.628714 -0.230555 || O -1.405403 -2.242604 -1.548866 || O -1.334878 -2.461867 0.956979 || S -0.15945 2.386747 0.121725 || P 3.234596 -0.083221 0.015086 || H 1.540282 -0.875476 -0.439477 || O 2.963686 1.453433 0.101094 || O 3.919368 -0.648005 1.362555 || C 3.217161 -0.598729 2.620047 || H 3.871506 -1.077975 3.345494 || H 3.036466 0.437172 2.914819 || H 2.270379 -1.142068 2.565867 || H 1.680855 1.909678 0.086081 || O 4.494638 -0.281466 -0.979479 || C 4.471729 0.297235 -2.295283 || H 4.360702 1.381899 -2.236925 || H 5.427768 0.047821 -2.751677 || H 3.661582 -0.127393 -2.895964 =====================================================================Tetramethylguanidine (TMG) Thermal Free Energy = -1010.15958 Coordinates: Atom XYZ P 1.732272 -0.208261 0.032346 || H 0.311952 0.104122 -0.999185 || O 1.444353 -1.205934 1.127729 || O 3.193174 -0.659911 -0.654571 || C 3.744847 0.137158 -1.698127 || H 4.599972 -0.407371 -2.101397 || H 3.022168 0.305447 -2.50726 || H 4.080647 1.109843 -1.323061 || C -1.821872 0.021863 -0.534377 || N -0.857281 0.325156 -1.386402 || N -2.787582 0.921264 -0.15446 || N -1.859571 -1.217628 0.019222 || C -4.173637 0.51461 0.06647 || H -4.823122 0.993967 -0.675299 || H -4.268861 -0.563373 -0.039672 || H -4.518598 0.804603 1.064023 || C -2.581662 2.349437 -0.360082 || H -3.169855 2.897804 0.37891 || H -1.532579 2.604861 -0.212749 || H -2.899792 2.6799 -1.358837 || C -1.136208 -2.338347 -0.592832 || H -1.003912 -2.151168 -1.656276 || H -0.161746 -2.471446 -0.114673 || H -1.735329 -3.243663 -0.458018 || C -2.154516 -1.414408 1.442027 || H -1.232923 -1.720738 1.946017 || H -2.503051 -0.488407 1.892783 || H -2.916761 -2.188575 1.573735 || H -0.987688 1.190455 -1.89582 || O 2.117691 1.288806 0.671154 || C 2.929236 1.373309 1.851078 || H 2.966824 2.425545 2.137289 || H 2.496523 0.781487 2.661525 || H 3.944232 1.01366 1.654804 =====================================================================1,8-Diazabicyclo[5.4.0]undec-7-ene (DBU) Thermal Free Energy = -1109.63167 Coordinates: Atom XYZ P 2.466665 -0.307151 -0.121468 || H 0.552013 0.551512 0.076257 || O 2.087226 -1.774064 -0.267238 || O 3.636675 -0.039416 -1.32348 || C 4.18782 1.260008 -1.451941 || H 4.785156 1.275962 -2.365164 || H 3.407604 2.031937 -1.533072 || H 4.831184 1.514629 -0.600631 || C -1.232866 -1.184558 -0.460808 || C -1.483834 0.248059 -0.050065 || C -1.99345 -2.233088 0.372967 || C -3.977711 -0.023232 0.167016 || C -3.410845 -2.515913 -0.151692 || C -4.104647 -1.267389 -0.713107 || H -1.49945 -1.280107 -1.518755 || H -4.127888 -0.286868 1.222871 || H -2.025478 -1.911841 1.419436 || H -4.019528 -2.944072 0.651679 || H -0.159719 -1.387423 -0.411599 || H -1.404263 -3.152178 0.3689 || H -4.775428 0.672759 -0.098482 || H -3.368352 -3.273585 -0.940472 || H -5.173777 -1.469097 -0.830836 || H -3.735324 -1.030763 -1.71514 || C -2.875843 2.156491 0.52683 || H -3.833862 2.529581 0.161217 || H -2.918242 2.160276 1.624017 || C -1.732459 3.033718 0.032692 || H -1.842509 4.044052 0.431807 || H -1.7688 3.101703 -1.058428 || C -0.413343 2.417681 0.471496 || H 0.440991 2.848496 -0.056088 || H -0.238393 2.56457 1.542138 || N -0.420487 0.987648 0.176687 || N -2.727532 0.76768 0.048127 || O 3.436333 -0.098776 1.24746 || C 4.450793 -1.062719 1.545044 || H 4.898701 -0.77597 2.499198 || H 4.023529 -2.066418 1.625078 || H 5.224433 -1.073505 0.769873 =====================================================================Water (Control) Thermal Free Energy = -724.008667 Coordinates: Atom XYZ P 0.231472 -0.089887 -0.122089 || H 1.719205 -0.507572 -0.874754 || O 1.094907 0.50809 1.015381 || O -0.762756 1.033448 -0.760194 || C -1.430359 2.001443 0.078801 || H -1.945938 2.684002 -0.594745 || H -2.152898 1.509379 0.734517 || H -0.700646 2.544225 0.68178 || O 2.86042 -0.23418 -0.44243 || H 2.294352 0.1957 0.428038 || H 3.34046 -1.030214 -0.181116 || O -0.792074 -1.151751 0.60271 || C -1.765633 -1.858896 -0.178064 || H -1.289673 -2.433341 -0.979786 || H -2.269994 -2.543333 0.50255 || H -2.494969 -1.170676 -0.61331 ===================================================================== Optimized Product Geometries of di tert-butyl Phosphite with Catalyst ===================================================================== Method B3LYP basis 6-311++G(3df,3pd) SCRF = (solvent=Water) ===================================================================== Uncatalyzed Thermal Free Energy = --647.596499 Coordinates: Atom XYZ P 0.002135 0.403979 0.489325 || H -0.454751 2.539515 0.159015 || O -0.561229 1.722609 -0.341148 || O 1.429093 0.230593 -0.309388 || C 2.268869 -0.891132 -0.010841 || H 3.239742 -0.682958 -0.458703 || H 2.392927 -1.024168 1.07006 || H 1.854344 -1.804182 -0.445071 || O -0.83485 -0.763692 -0.322899 || C -2.209442 -1.003576 -0.002988 || H -2.841816 -0.213803 -0.416983 || H -2.477617 -1.95644 -0.457798 || H -2.365534 -1.065481 1.080063 =====================================================================Ethylene Glycol (EG) Thermal Free Energy = --877.890231 Coordinates: Atom XYZ P -1.175662 0.086293 0.11527 || H 0.322847 0.807438 1.980946 || O -0.29626 -0.567413 -1.11461 || O -2.44937 -0.944886 0.199831 || C -2.235612 -2.253954 0.733825 || H -3.219812 -2.705513 0.85036 || H -1.637831 -2.860434 0.047705 || H -1.741234 -2.215669 1.711585 || C 3.560565 -0.448704 -0.680925 || H 4.337075 -0.604745 -1.423027 || O 2.427219 -1.227699 -0.860434 || H 0.65039 -0.682124 -0.905672 || O 1.09786 1.119944 2.477071 || H 0.875348 1.002172 3.405378 || H 2.57315 -1.859696 -1.570605 || C 3.668384 0.419688 0.314115 || H 4.570949 1.011446 0.390116 || H 2.889798 0.568069 1.05461 || O -2.037669 1.240752 -0.66336 || C -1.371165 2.447815 -1.051697 || H -0.706886 2.26513 -1.900713 || H -2.150131 3.149417 -1.346562 || H -0.796015 2.87545 -0.223067 =====================================================================Thiosaccharin (TS) Thermal Free Energy = --1919.05469 Coordinates: Atom XYZ C 4.154599 -0.925821 0.007899 || C 2.824389 -0.5421 0.004415 || C 2.41465 0.789602 -0.00744 || C 3.378035 1.795865 -0.015912 || C 4.723684 1.435465 -0.012305 || C 5.110157 0.091673 -0.000706 || H 4.442914 -1.969622 0.016978 || H 3.068146 2.833408 -0.025107 || H 5.482954 2.208361 -0.018679 || H 6.162553 -0.166047 0.001736 || C 0.940175 0.9613 -0.009834 || N 0.345276 -0.255554 0.00019 || S 1.405077 -1.629488 0.014008 || O 1.262217 -2.336308 1.277426 || O 1.264132 -2.36058 -1.235742 || S 0.150673 2.421637 -0.022932 || P -3.095175 -0.061296 0.002155 || H -0.67709 -0.38873 0.004074 || O -3.149568 1.585911 -0.038264 || O -4.145472 -0.474741 -1.178377 || C -3.763481 -0.289988 -2.547094 || H -4.533705 -0.771392 -3.147366 || H -3.720318 0.773645 -2.795769 || H -2.796867 -0.758984 -2.761183 || H -2.247643 1.958481 -0.038868 || O -4.140545 -0.420865 1.204754 || C -3.74773 -0.186729 2.562685 || H -3.700018 0.885289 2.771625 || H -4.514553 -0.643294 3.186282 || H -2.780676 -0.650121 2.78678 =====================================================================Tetramethylguanidine (TMG) Thermal Free Energy = --1010.17327 Coordinates: Atom XYZ P -2.550288 -0.679151 -0.575249 || H 1.414877 -1.6561 -0.943708 || O -1.350735 -0.745718 0.518519 || O -2.735352 0.998752 -0.567314 || C -3.691682 1.564447 -1.46245 || H -3.49487 2.636298 -1.512364 || H -3.605075 1.139742 -2.470142 || H -4.714322 1.406583 -1.102771 || C 2.240058 -0.137088 -0.095212 || N 1.184094 -0.800761 -0.448656 || N 2.127287 1.161956 0.35821 || N 3.54116 -0.643773 -0.126768 || C 2.874929 1.605051 1.533594 || H 2.240497 1.570178 2.429466 || H 3.737798 0.965437 1.701589 || H 3.216951 2.635527 1.397948 || C 0.852836 1.851466 0.167854 || H 1.030471 2.926804 0.248322 || H 0.455414 1.629032 -0.820124 || H 0.100089 1.557658 0.907253 || C 3.713498 -2.078449 -0.294785 || H 3.008523 -2.618933 0.337532 || H 3.582282 -2.407613 -1.337522 || H 4.725917 -2.34816 0.014247 || C 4.613519 0.153432 -0.723572 || H 4.759065 -0.112706 -1.7803 || H 4.371295 1.211707 -0.670213 || H 5.554315 -0.022093 -0.193568 || H -0.421841 -0.74306 0.135809 || O -3.8137 -1.157341 0.366223 || C -3.991651 -0.715003 1.721719 || H -4.935928 -1.138579 2.064211 || H -3.172931 -1.07125 2.349756 || H -4.03674 0.376165 1.771511 =====================================================================1,8-Diazabicyclo[5.4.0]undec-7-ene (DBU) Thermal Free Energy = -1085.11668 Coordinates: Atom XYZ P -3.053942 -0.576534 -0.693238 || H -0.965089 -0.311982 0.157646 || O -1.81058 -0.85601 0.309552 || O -3.444242 0.96281 -0.108116 || C -4.47377 1.68696 -0.7799 || H -4.395794 2.729688 -0.468276 || H -4.363755 1.631953 -1.869912 || H -5.465415 1.308559 -0.508854 || C 1.696772 -1.414448 0.140216 || C 1.609853 0.103046 0.081952 || C 2.665384 -2.070799 -0.859753 || C 4.121173 0.389172 -0.137869 || C 4.103131 -2.18153 -0.331242 || C 4.540649 -0.94998 0.475579 || H 1.952391 -1.715464 1.162686 || H 4.278612 0.370136 -1.22741 || H 2.647882 -1.507657 -1.799323 || H 4.788476 -2.334098 -1.172022 || H 0.682798 -1.768307 -0.036698 || H 2.29295 -3.068212 -1.108471 || H 4.786626 1.163492 0.250452 || H 4.196306 -3.068638 0.304377 || H 5.631683 -0.948679 0.563346 || H 4.156095 -0.997772 1.498719 || C 2.640575 2.32756 0.104711 || H 3.473513 2.754582 0.670882 || H 2.749437 2.668494 -0.935851 || C 1.309492 2.796237 0.673658 || H 1.203491 3.875145 0.530545 || H 1.281354 2.600961 1.75032 || C 0.187317 2.032334 -0.017504 || H -0.779148 2.224851 0.454853 || H 0.090715 2.360061 -1.061304 || N 0.412723 0.589015 0.007395 || N 2.760518 0.863733 0.17215 || O -4.196758 -1.522338 0.022393 || C -4.364194 -1.599368 1.447955 || H -5.255389 -2.202509 1.622719 || H -3.495591 -2.073138 1.908665 || H -4.501345 -0.603488 1.877214 =====================================================================Water (Control) Thermal Free Energy = -724.054769 Coordinates: Atom XYZ P 0.638576 0.227164 -0.925877 || H -3.258506 -0.996665 0.348228 || O -0.283676 -1.050095 -1.336688 || O 1.631964 -0.332083 0.25972 || C 1.234868 -1.231308 1.308465 || H 2.093345 -1.335845 1.97069 || H 0.384545 -0.834163 1.868196 || H 0.972631 -2.20713 0.893521 || O -2.318588 -1.014974 0.551545 || H -1.021621 -1.286317 -0.733714 || H -2.004882 -0.092243 0.542383 || O -0.558452 1.01504 0.011185 || C -0.236606 2.30907 0.538806 || H 0.188122 2.953689 -0.23731 || H -1.16486 2.752883 0.899183 || H 0.473031 2.228647 1.367247 ===================================================================== Chapter 4: Reference Fluoroquinolone Geometries ===================================================================== Cinoxacin Coordinates: Atom XYZ N 4.34274382 7.83537248 3.91264233 || N 4.30766630 7.64767673 5.21177587 || O 3.55777007 9.27452925 8.27088119 || O 4.32748597 7.23695141 7.90866591 || O 3.29300658 10.88670646 6.32980176 || O 3.04537711 12.51817237 1.38520449 || O 3.72955555 10.74566997 0.08338124 || C 3.96710109 8.30834124 7.47651797 || C 3.96551301 8.63974378 6.01062195 || C 3.60605645 9.96638847 5.54709398 || C 3.64518347 10.13402277 4.12244029 || C 3.29794709 11.37873454 3.52890931 || C 3.35191313 11.46980093 2.19211973 || C 3.28769875 12.10417125 0.04662177 || C 3.74098373 10.39135206 1.39327365 || C 4.08521678 9.16299948 1.89356109 || C 4.01714125 9.04266487 3.30386961 || C 4.69179795 6.64086566 3.14338314 || C 3.47190500 5.92740900 2.61350900 || H 4.04492833 12.71997340 -0.39188829 || H 2.38561667 12.17669569 -0.52424435 || H 3.00354049 12.21445803 4.12873512 || H 4.38443706 8.35158066 1.26350814 || H 5.39935067 6.90001176 2.38370397 || H 5.12081995 5.90926083 3.79575917 || H 3.52378556 6.09815428 1.66413528 || H 3.42920739 4.96477668 2.68335688 || H 2.57423283 6.48266225 2.81792501 || H 3.42014564 10.07406532 7.75765454 ===================================================================== Nalidixic Acid Coordinates: Atom XYZ C 0.52462153 1.11299760 5.35080496 || C 0.20681632 0.14208480 6.45048763 || N -0.19074891 0.82882800 7.71346211 || C 0.70720134 0.99327800 8.69321295 || C 0.43899010 1.58529800 9.89068620 || C -0.89400605 2.04181120 10.18405792 || C -1.84275656 1.89709520 9.09821354 || C -3.16944661 2.35755520 9.20984240 || C -4.01799271 2.22467960 8.15259714 || C -3.56612176 1.62213480 6.98095537 || N -2.32277413 1.15772800 6.84626269 || C -1.48985877 1.31560000 7.88597945 || C -4.47745503 1.44979120 5.80470083 || O -1.21896056 2.52463640 11.29388867 || C 1.52840269 1.71948920 10.88243022 || O 1.18677501 2.27993480 12.03100819 || O 2.66453447 1.34322760 10.68315887 || H 0.28139024 0.67378743 4.40590657 || H 0.96578167 -0.43414800 6.68850620 || H -0.49827139 -0.44730400 6.19032781 || H 1.57016221 0.61833200 8.51516031 || H -3.40309527 2.74960400 10.00046996 || H -4.93123887 2.56542000 8.20149243 || H -5.00928550 2.14442800 5.71982599 || H -4.98189311 0.72358000 5.86743440 || H -3.99129263 1.52609600 4.90797972 || H 0.27727206 2.57857600 11.93783038 || H -0.04847799 2.00625255 5.48701263 || H 1.56750373 1.35108004 5.37557325 ===================================================================== Oxolinic Acid Coordinates: Atom XYZ N 1.15473822 3.33112500 0.62842560 || C 0.88433064 3.70865250 1.88674852 || C 1.03000615 4.99034250 2.34151083 || C 1.48963515 6.01929000 1.46436410 || C 1.80257949 5.60157750 0.10743576 || C 2.27450500 6.57447750 -0.80944749 || C 2.55640378 6.15570750 -2.06777041 || C 2.38198486 4.83383250 -2.45483348 || C 1.91879152 3.86410500 -1.62625360 || C 1.62814931 4.26807000 -0.29875971 || O 3.03830527 6.89067000 -3.11858043 || C 3.03587566 6.00977250 -4.24297658 || O 2.73666776 4.69001250 -3.76466670 || C 0.95358710 1.91301750 0.25313631 || C 2.25526060 1.15373250 0.19132395 || O 0.24286497 4.42775250 4.51083011 || C 0.65024256 5.27586750 3.74700603 || O 0.77399815 6.53112000 4.12965393 || O 1.60989812 7.21849500 1.82640789 || H 0.57213055 3.01387500 2.44305970 || H 2.36752969 7.44480000 -0.54453740 || H 1.78719203 2.97157500 -1.91323953 || H 2.32963438 6.31327500 -4.85668495 || H 3.93023671 5.97487500 -4.65064377 || H 0.34140577 1.54395000 0.91246808 || H 0.47586673 1.89292500 -0.60340631 || H 2.70050315 1.21612500 1.05964035 || H 2.84543490 1.53337500 -0.50038572 || H 2.07340548 0.22207500 0.02943445 || H 1.15443553 7.03237500 3.39967947 ===================================================================== Pipemidic Acid Coordinates: Atom XYZ N 7.94178607 0.59460830 1.51295994 || C 7.07372366 1.20555890 0.73584516 || N 6.08335725 0.62100740 -0.01713079 || C 5.98477895 -0.69014790 0.05606439 || C 6.82194991 -1.45823600 0.82928581 || C 7.80917035 -0.73414640 1.54099213 || N 8.68128089 -1.39160970 2.34380309 || C 8.58933364 -2.74424930 2.37884334 || C 7.66105516 -3.51862290 1.70840664 || C 6.64108876 -2.89007290 0.91961178 || C 7.73672433 -5.00702930 1.84545293 || O 7.15388044 -5.76506060 0.98657758 || O 8.38707552 -5.41935810 2.81334238 || N 7.20920222 2.54939880 0.66654334 || C 6.11016969 3.39165580 0.21647085 || C 5.32633652 4.01769160 1.41796194 || N 6.24883332 4.76189480 2.37417130 || C 7.41030384 3.91838070 2.78219549 || C 8.14255322 3.31371560 1.54800018 || O 5.67139150 -3.46456760 0.38700005 || C 9.65295810 -0.64237810 3.21046516 || C 9.19766947 -0.72193889 4.67947243 || H 9.30421216 -3.26190115 2.98372783 || H 10.62566814 -1.07771405 3.11445575 || H 9.68869918 0.38190592 2.90311385 || H 9.92682192 -0.25066891 5.30488533 || H 8.25762574 -0.22273232 4.78906529 || H 9.09222383 -1.74769468 4.96514053 || H 5.21994212 -1.17849681 -0.51089237 || H 6.50210170 4.17973392 -0.39198801 || H 5.43650950 2.80153435 -0.36905338 || H 4.82811859 3.23638086 1.95296889 || H 4.59523031 4.70044648 1.03818636 || H 8.91536394 2.65697457 1.88910840 || H 8.58428805 4.10719844 0.98217749 || H 8.10003327 4.51932493 3.33720842 || H 7.06112624 3.12183847 3.40548955 || H 6.09549465 5.69850967 2.68919485 || H 7.81545647 -6.22538042 0.46501951 ===================================================================== Piromidic Acid Coordinates: Atom XYZ O 0.47482457 -0.21792380 6.61637522 || O 0.12533798 0.89841869 8.48153102 || O 0.37907984 0.96017382 4.38581252 || N -0.50439382 5.63916454 4.37930400 || N -0.13991461 4.51883576 2.25008826 || N -0.47333925 4.44726256 6.36719189 || N -0.52477421 6.77804626 2.39234590 || C -0.38418142 5.62524234 3.03668936 || C 0.03688109 3.41048595 2.91023812 || C -0.03598635 3.27972709 4.30399113 || C 0.13779144 2.03374678 5.00040274 || C 0.02514062 2.10353802 6.42948772 || C -0.27502859 3.29071612 7.02920133 || C -0.33583893 4.47809625 4.98273676 || C 0.20995560 0.90123747 7.28024423 || C -0.85470751 5.68061100 7.10823336 || C 0.32982781 6.50267802 7.48479771 || C -0.40523313 6.93268455 0.93629706 || C -0.23207942 8.41293903 0.76800533 || C -0.99751026 9.01246528 1.91443459 || C -0.75331758 8.06139542 3.06830217 || H 1.14343801 6.27813316 6.82713667 || H 0.08323156 7.54085447 7.40555160 || H 0.61333479 6.27930760 8.49208588 || H -1.38001015 5.40191668 7.99777628 || H -1.50281401 6.26845353 6.49236070 || H -0.35859209 3.30475280 8.09584097 || H 0.25515663 2.52938756 2.34373884 || H 0.45167989 6.40746290 0.56922445 || H -1.29539089 6.59781891 0.44600716 || H 0.80278499 8.67757023 0.83066295 || H -0.64519495 8.73369885 -0.16545527 || H -0.62063217 9.98657255 2.14676607 || H -2.04116710 9.05941058 1.68318465 || H 0.11205790 8.35555556 3.62462500 || H -1.61330683 8.00720604 3.70263804 || H 0.49061967 -0.03494044 5.67410795 ===================================================================== Rosoxacin Coordinates: Atom XYZ O -0.54700000 1.22880000 -7.55980000 || O -0.96310000 2.53920000 -5.82570000 || O 0.70170000 -0.97220000 -7.23070000 || N 0.97090000 -0.06670000 -3.23550000 || N 4.35340000 -6.11950000 -0.47610000 || C 0.36000000 0.76970000 -4.10170000 || C 0.25190000 0.52470000 -5.44510000 || C 0.80440000 -0.65240000 -6.00330000 || C 1.50980000 -1.54290000 -5.07700000 || C 2.12200000 -2.71010000 -5.52510000 || C 2.73420000 -3.57680000 -4.65940000 || C 2.75240000 -3.29150000 -3.28550000 || C 2.18730000 -2.12580000 -2.81230000 || C 1.56610000 -1.24450000 -3.71660000 || C -0.46910000 1.53951000 -6.27690000 || C 0.97150000 0.28320000 -1.79800000 || C 1.88165004 1.50383299 -1.56717107 || C 3.33950000 -4.25610000 -2.32520000 || C 4.14150000 -3.86510000 -1.28140000 || C 4.63480000 -4.81430000 -0.38560000 || C 3.58100000 -6.47860000 -1.48490000 || C 3.05640000 -5.60680000 -2.42420000 || H -0.02526389 0.51773978 -1.48759246 || H 1.33632085 -0.54638335 -1.22914395 || H 2.79718788 1.37291636 -2.10527079 || H 1.38769686 2.38759994 -1.91338811 || H 2.09244237 1.59908482 -0.52247318 || H 2.22086605 -1.89388704 -1.76827428 || H 3.19682196 -4.46798302 -5.02909412 || H 2.11402627 -2.93547183 -6.57106556 || H -0.06321582 1.67419480 -3.71741166 || H 0.33767244 1.14105523 -7.92209206 || H 4.38833238 -2.83167074 -1.15491781 || H 5.26773424 -4.48313776 0.41103405 || H 3.34348532 -7.51721924 -1.58367673 || H 2.43913009 -5.97354266 -3.21753327 ===================================================================== Ciprofloxacin Coordinates: Atom XYZ F 1.79338153 7.96294720 3.23117213 || O 2.92410281 5.49730240 -0.95204859 || C 0.87830776 4.25091120 1.76613018 || O 3.16289798 3.74014280 -2.66596474 || C 0.65918505 5.89273600 3.53073586 || C 1.92528452 3.38832320 -0.68526156 || C 1.10361892 2.59648680 0.07813049 || C 1.64864028 5.12222200 1.00007026 || C 2.20669372 4.71128120 -0.25878343 || C 1.92411046 6.39768920 1.52068610 || N 0.35311081 6.25812440 4.83189434 || C 0.01230696 5.23368000 5.79804454 || C 0.44425356 5.68629640 7.15637167 || N -0.15570648 6.99859320 7.52568115 || C 0.13424476 8.02206840 6.48826071 || C -0.31461280 7.51905360 5.15241991 || N 0.61416987 2.96865960 1.26571392 || C 0.37087350 4.65894440 3.00745214 || O 2.29330145 1.73583720 -2.34467692 || C 2.46469410 2.87173960 -1.94373412 || C -0.30361948 2.07893400 2.01614774 || C 0.15441908 1.47124560 3.26242432 || C -0.06152836 0.63191840 2.00471401 || C 1.44460476 6.76017000 2.72885025 || H 2.51768089 7.08581330 0.95583269 || H -0.25669170 3.99123042 3.55991931 || H -1.33988137 2.34550090 2.01798544 || H 1.17387794 1.66133309 3.52599665 || H -0.58595734 1.36294509 4.02728625 || H 0.82594826 0.31179807 1.49992868 || H -0.93456570 0.01329500 2.00141160 || H 0.84072503 1.62961023 -0.29728462 || H -0.07692432 8.24516741 4.40331182 || H -1.37311362 7.36368542 5.17077067 || H 1.18639381 8.21487677 6.46166530 || H -0.38818718 8.92586856 6.72301619 || H 1.51042887 5.77565448 7.16998587 || H 0.14750509 4.95347888 7.87735630 || H 0.51428176 4.32267856 5.54705117 || H -1.04562151 5.07348936 5.79291656 || H 3.28724050 4.54809545 -2.16262444 || H -0.68223272 7.16788617 8.35881380 ===================================================================== Enoxacin Coordinates: Atom XYZ F 0.99585309 2.04033733 9.29727041 || O 5.47064988 1.39446886 11.49335820 || O 9.16800228 0.23749456 9.84585739 || O 8.32405464 1.35922773 11.56904337 || N 6.03716718 1.31676326 7.41958229 || N 3.78967025 1.72995273 7.03036914 || N 1.56040221 1.99028471 6.47064688 || N -0.18337368 2.64636801 4.27890881 || C 7.06482039 1.10225204 8.27230185 || C 6.96237553 1.10283574 9.63985454 || C 5.68666182 1.36017625 10.26534461 || C 4.58860952 1.57191487 9.31780110 || C 3.26804936 1.77737868 9.75712305 || C 2.27145189 1.93067394 8.84559525 || C 2.53992908 1.90849319 7.44359276 || C 4.77222714 1.54820190 7.93076166 || C 6.28260906 1.37608218 5.96051145 || C 6.38426426 2.79959031 5.46185929 || C 8.23963119 0.87402378 10.40940741 || C 0.44732548 2.94201409 6.63524037 || C -0.68345166 2.63542356 5.67830147 || C 0.89285779 1.62853416 4.12945235 || C 2.03951075 1.92337764 5.08656525 || H 7.91403218 0.97040790 7.84341923 || H 3.06383151 1.79488980 10.67769828 || H 7.09791761 0.86825970 5.80774920 || H 5.52793371 0.88285230 5.50500853 || H 7.05722441 3.29063130 5.95215998 || H 6.66134585 2.79448290 4.51849152 || H 5.51117818 3.27603870 5.53110686 || H 0.11130686 2.91122370 7.54415834 || H 0.79259897 3.87433530 6.43758899 || H -1.04677062 1.75840830 5.84428687 || H -1.39071573 3.33440910 5.75555253 || H 0.50444643 0.71503740 4.30796496 || H 1.19221280 1.66355640 3.23967316 || H 2.69867593 1.19659320 5.02305930 || H 2.48498848 2.77259400 4.86124963 || H -0.51783206 3.24453892 3.55067180 || H 9.24855986 1.45905568 11.80763187 ===================================================================== Nadifloxacin Coordinates: Atom XYZ F 12.1402039 10.84901833 5.434057839 || O 5.79132082 5.447557527 6.214080015 || O 6.856245727 6.30963139 7.930708745 || O 8.809982412 7.858051829 7.562445487 || O 13.78721152 13.02210495 -0.231010285 || N 8.304729644 7.40391241 3.530881054 || N 11.73289074 10.72649839 2.63583702 || C 7.509660297 6.763426627 4.403693972 || C 7.637780769 6.881362654 5.771390849 || C 8.63599032 7.712764196 6.32040274 || C 9.464594001 8.448758269 5.376063625 || C 10.42020485 9.34255372 5.830351633 || C 11.17180561 10.01599942 4.943040161 || C 11.01221316 9.92909699 3.543446467 || C 10.06770737 9.026143081 3.057261641 || C 9.292316594 8.283402882 3.964871087 || C 8.065093625 7.159144948 2.075226286 || C 8.390040555 8.423553028 1.317435225 || C 9.813409062 8.9062969 1.575509476 || C 8.826662737 5.934162083 1.649935384 || C 6.677741478 6.158405512 6.627772074 || C 12.09890113 12.07351226 3.01376598 || C 12.37384066 12.8868861 1.768823523 || C 13.46788522 12.26034918 0.945305686 || C 13.11856868 10.81670374 0.62633751 || C 12.80306569 10.05654112 1.889644802 || H 14.74078169 13.08239809 -0.32411596 || H 14.34756101 12.24290974 1.55421157 || H 12.97742488 12.04683310 3.62399892 || H 12.67032214 13.87487911 2.05319747 || H 11.48096503 12.94329436 1.18188978 || H 13.94793584 10.35362335 0.13378634 || H 12.26670277 10.79457496 -0.02075969 || H 13.68061744 10.00533050 2.49971070 || H 12.49020517 9.06507460 1.63663802 || H 10.50539250 8.20767003 1.15363342 || H 9.95127092 9.86219622 1.11491138 || H 8.27159792 8.23943776 0.27007048 || H 7.03927995 6.89861636 1.91796487 || H 6.73825060 6.12996991 4.01825958 || H 7.79622629 6.33211664 8.12443783 || H 10.55895728 9.49567990 6.88020883 || H 11.29656431 12.52082065 3.56246520 || H 7.70537141 9.19045100 1.61407584 || H 9.76062299 5.89616070 2.17067922 || H 8.25395346 5.06022669 1.88045873 || H 9.00728822 5.97449132 0.59606253 ===================================================================== Fleroxacin Coordinates: Atom XYZ F 4.11182543 3.41110229 -0.55158485 || F 1.96146145 0.68244387 2.61199395 || F -1.70019324 2.65692721 3.50548764 || N -0.55687525 1.14498650 1.35411357 || N 4.31747733 1.86309650 1.67213973 || N 6.92815752 2.12879720 2.79234340 || C -2.99610573 1.95006760 -1.34392831 || C -1.71260773 1.89660830 -0.61304766 || C -0.54247597 2.52375770 -1.13565718 || C 0.66745249 2.36178400 -0.35420141 || C 0.66058452 1.66202570 0.87347438 || C -1.66910204 1.27185260 0.60198435 || C -0.75037665 0.63911790 2.74176829 || C -0.67563550 1.75059260 3.75116328 || C 1.89946985 1.47691290 1.50548770 || C 3.09595646 2.00911220 1.05347262 || C 3.00198507 2.76871300 -0.13521819 || C 1.85567376 2.91472870 -0.82992358 || C 5.50062050 1.44260320 0.91702517 || C 6.69308315 2.27561080 1.32092366 || C 5.68567473 2.45434040 3.56993579 || C 4.48420917 1.66761100 3.10422327 || C 8.07981529 2.95941110 3.24435849 || O -2.99885518 2.65780490 -2.46483441 || O -4.00323883 1.38515440 -0.96162961 || O -0.53900882 3.16846090 -2.22372458 || H -2.45978393 0.90960600 0.93247868 || H -0.06771151 -0.02154330 2.93967854 || H -1.61522206 0.20426240 2.80621644 || H -0.76352343 1.38914390 4.64658867 || H 0.18303655 2.19821450 3.68601270 || H 1.85747412 3.38708550 -1.63139867 || H 5.33540386 1.54792600 -0.03336553 || H 5.68255023 0.50586860 1.09052591 || H 7.47808746 1.98278150 0.83238210 || H 6.53138952 3.20676010 1.10633063 || H 5.49624357 3.40144770 3.48406346 || H 5.84102659 2.26683390 4.50961440 || H 4.61183800 0.72529110 3.29616286 || H 3.69017439 1.96921720 3.57362356 || H 8.86246676 2.72403060 2.73948538 || H 8.24104208 2.80142690 4.17771521 || H 7.87798847 3.88816670 3.10650618 || H -2.24679678 2.95382580 -2.60251111 ===================================================================== Lomefloxacin Coordinates: Atom XYZ F 3.78560527 5.28257603 1.57429374 || F 3.30167931 1.36173556 4.08671429 || O 3.73456947 -2.43428547 -1.73711525 || O 3.74708532 -0.60202997 -2.95510477 || O 3.85727576 1.65777003 -1.84442943 || N 3.78522397 -0.23337681 1.78437578 || N 3.49708222 4.11267647 4.03881939 || N 3.72106242 5.94844727 6.16406308 || C 3.78553232 -0.90870410 0.62379671 || C 3.78836697 -0.33968125-0.60159378 || C 3.82098906 1.07686676 -0.72952497 || C 3.79989721 1.82740653 0.52018302 || C 3.79410733 3.22692112 0.47683444 || C 3.71576056 3.93402604 1.62398602 || C 3.57182852 3.34554634 2.89378238 || C 3.55857930 1.95306473 2.90329792 || C 3.73207273 1.16275830 1.75508906 || C 2.54028611 5.20024871 4.17309428 || C 3.15578147 6.39505109 4.84446871 || C 2.21072673 7.53483536 5.04112327 || C 4.67906422 4.81759063 6.00747953 || C 4.03248313 3.66866332 5.32341771 || C 3.81398677 -1.06383267 3.02382813 || C 2.44614734 -1.49414796 3.45731398 || C 3.75935060 -1.23402623 -1.79209395 || H 3.68141474 0.22492226 -2.82294445 || H 3.78469348 -1.85689955 0.66714530 || H 3.84393932 3.67777007 -0.35736151 || H 1.76336291 4.88956366 4.70279284 || H 2.21337894 5.46099873 3.27546138 || H 3.91258936 6.71513771 4.27565069 || H 2.68331769 8.28016776 5.46720814 || H 1.46809373 7.24912565 5.61311313 || H 1.86146684 7.82386398 4.17203700 || H 5.46197188 5.11872859 5.48095281 || H 5.00059603 4.53175669 6.89982601 || H 4.69516069 2.94772756 5.17962728 || H 3.30181278 3.31056967 5.88589203 || H 4.23670960 -0.54380777 3.75229582 || H 4.37104006 -1.86610059 2.86206390 || H 2.52378073 -2.13211944 4.19741178 || H 1.98346933 -1.92073472 2.70558608 || H 1.93566663 -0.71207119 3.75335310 || H 3.48244061 6.36139368 7.04300272 ===================================================================== Sweidan Coordinates: Atom XYZ S 5.13051146 2.36786720 2.32728775 || Cl -5.16908713 1.98806794 1.49473396 || Cl 1.14849838 13.91730544 2.88017758 || F -2.48137427 0.94327420 1.83092741 || O 0.86125492 3.16868210 0.02198369 || O 1.92695462 5.83253270 3.69640062 || O 1.80111200 7.42171460 1.23108670 || O 0.67457344 8.42169590 2.91754985 || N -2.64970730 6.39545440 1.62365261 || N 2.76719358 2.80907610 1.22480564 || N 3.34664285 4.24058460 2.95366592 || C -2.58749471 5.02203610 1.62522287 || C -1.33699522 4.37474530 1.76968713 || C -0.11993416 5.13821650 1.87803532 || C -0.27520005 6.51855030 1.95340797 || C -1.53667977 7.08838750 1.82464636 || C -3.77756579 4.27654520 1.51216389 || C -3.72915525 2.91834100 1.58282575 || C -2.49842893 2.28211500 1.75869528 || C -1.34821995 2.97504810 1.87332453 || C 1.17403948 4.48954260 1.94555666 || C 1.52563983 3.48402890 1.00967952 || C 3.67840746 3.16453280 2.15911251 || C 2.11265083 4.91277120 2.90341748 || C 3.03363126 1.65142140 0.32504458 || C 3.78605309 2.03315700 -0.89348001 || C 4.33698136 4.74956540 3.92565911 || C 5.15033365 5.83944820 3.34466157 || C -3.91813025 7.09530300 1.45720466 || C -3.97943327 8.23497740 0.51661674 || C -4.64978346 6.97773950 0.18843164 || C 0.86767567 7.46735690 1.99580509 || C 1.76015985 9.36497010 3.11069228 || C 1.53046704 10.60976010 2.50771104 || C 0.28846941 11.32482280 2.88928511 || C 0.14702160 12.69409180 2.19051778 || H -1.60440940 8.01368140 1.88431637 || H -4.59091516 4.70945550 1.39282385 || H -0.55098948 2.51862510 2.02092931 || H 3.54022098 0.98338410 0.81182630 || H 2.18908028 1.25170550 0.06438081 || H 3.93144041 1.25447170 -1.43679124 || H 4.63111634 2.41074330 -0.64223783 || H 3.28046607 2.68044780 -1.39125359 || H 4.91950132 4.02482100 4.20045525 || H 3.87497181 5.07736010 4.71236120 || H 5.78284314 6.14926260 3.99632098 || H 4.57506107 6.56419260 3.08556806 || H 5.61959058 5.51165350 2.57366211 || H -4.47133031 7.17552280 2.26274991 || H -4.53422978 8.99291620 0.76000760 || H -3.17216268 8.45903960 0.02512422 || H -4.25704471 6.42726570 -0.50876542 || H -5.61911182 6.95975920 0.22611797 || H 1.89555798 9.49636460 4.06227205 || H 2.57388178 8.98461760 2.74639112 || H 1.52195937 10.48113180 1.54670969 || H 2.28281753 11.18512970 2.71341558 || H 0.27996463 11.45621730 3.85028646 || H -0.47596734 10.77296590 2.66002662 || H -0.77860413 12.98039350 2.24390675 || H 0.37176204 12.59450860 1.25307039 ===================================================================== Hashimoto Coordinates: Atom XYZ F 2.2680438 -0.100165 15.5502243 || O 2.7942792 6.097737 10.0913926 || O 1.3217433 6.0507365 11.737529 || O 1.1001705 3.957288 13.162686 || O 6.0532458 -3.1028035 16.9865904 || N 4.3806789 2.4432555 11.2443286 || N 4.6237935 -1.283653 14.3252298 || C 3.8421339 3.6236615 10.8872387 || C 2.7558117 4.1676345 11.4765171 || C 2.0957094 3.48266 12.5445842 || C 2.6650284 2.206712 12.9176871 || C 2.1280221 1.474737 13.9873555 || C 2.7804309 0.371381 14.4325169 || C 3.939072 -0.141772 13.8464411 || C 4.4253012 0.506989 12.7111194 || C 3.8236695 1.712051 12.2899775 || C 5.677803 2.0033 10.6342333 || C 5.6347194 0.4892675 10.5125345 || C 5.5408587 -0.127903 11.8960577 || C 6.8379828 2.567306 11.4412885 || C 2.3003565 5.495206 11.0233492 || C 3.9067593 -2.336156 15.0474161 || C 4.7207316 -3.6205795 15.0137888 || C 6.1271034 -3.4264135 15.5982633 || C 6.7964379 -2.2537125 14.9000965 || C 5.9301498 -1.0039615 14.9481355 || C 6.816441 -0.0315905 9.7006754 || C 6.6841128 -1.5140325 9.367605 || H 4.2545055 4.0813385 9.815969 || H 1.3017402 1.867692 14.4725494 || H 5.6747256 2.453272 9.76793 || H 4.9069143 0.288167 9.880021 || H 6.3902211 0.01541 12.3588334 || H 5.3792952 -1.070995 11.7999797 || H 6.9487692 2.240614 12.3668399 || H 7.647339 2.4170585 10.9240686 || H 6.8364441 3.7222855 11.5918107 || H 2.831208 -2.4001075 14.5862417 || H 3.7990503 -2.0657105 16.0418234 || H 4.8222858 -4.011223 14.1218647 || H 4.2806634 -4.3155705 15.5518256 || H 6.5487072 -4.3032425 15.4877736 || H 6.7672026 -2.673635 13.8256242 || H 7.7873607 -2.1134815 15.452545 || H 5.8670631 -0.725811 15.9729675 || H 6.4640787 -0.2689045 14.4629416 || H 6.847215 0.4969725 8.8471825 || H 7.7181192 0.191084 10.2291044 || H 6.9410757 -1.844577 10.1218173 || H 5.6685708 -1.688936 8.8760059 || H 7.339599 -1.698182 8.7238824 || H 1.0601643 5.5113865 12.3155983 || H 5.7193479 -3.869451 17.3244647 ===================================================================== Ofloxacin Coordinates: Atom XYZ F -10.61097000 1.94633000 -10.81336000 || O -9.70817000 0.68046000 -6.09351000 || O -9.70313000 -0.90052000 -3.74509000 || O -11.20741000 -2.52974000 -3.78416000 || O -12.24426000 -2.49638000 -10.52761000 || N -11.59336000 -2.52602000 -7.80226000 || N -11.94998000 -0.05835000 -12.02523000 || N -12.70524000 0.07049000 -14.75866000 || C -10.53017000 -1.64050000 -4.34611000 || C -11.32122000 -2.50804000 -6.49703000 || H -11.56163000 -3.25657000 -6.00068000 || C -10.71772000 -1.47955000 -5.83135000 || C -10.30468000 -0.32088000 -6.57472000 || C -10.38102000 0.80435000 -8.78442000 || H -9.91436000 1.52549000 -8.42874000 || C -10.80762000 0.82545000 -10.07497000 || C -11.47626000 -0.24787000 -10.71404000 || C -11.65678000 -1.39646000 -9.94572000 || C -11.30502000 -1.41398000 -8.58206000 || C -10.65823000 -0.32320000 -7.99846000 || C -12.25600000 -3.69867000 -8.41647000 || H -11.86642000 -4.49506000 -8.00000000 || C -11.87044000 -3.73317000 -9.85929000 || H -10.91252000 -3.86551000 -9.93454000 || H -12.31176000 -4.48090000 -10.29338000 || C -13.64535000 -3.73183000 -8.14259000 || H -13.78450000 -3.71069000 -7.19282000 || H -14.02367000 -4.53634000 -8.50415000 || H -14.06869000 -2.97059000 -8.54441000 || C -13.25524000 0.79327000 -15.90869000 || H -14.04788000 0.34803000 -16.21831000 || H -12.60392000 0.81354000 -16.61428000 || H -13.47365000 1.69133000 -15.64887000 || C -10.93505000 0.00918000 -13.08048000 || H -10.66527000 -0.88792000 -13.33226000 || H -10.15253000 0.47921000 -12.75287000 || C -11.49624000 0.72881000 -14.28003000 || H -11.69983000 1.64642000 -14.04169000 || H -10.83336000 0.74240000 -14.98812000 || C -13.69575000 0.01673000 -13.68938000 || H -14.49563000 -0.42421000 -14.01488000 || H -13.93668000 0.92001000 -13.42934000 || C -13.16574000 -0.73020000 -12.48132000 || H -13.82905000 -0.73314000 -11.77390000 || H -12.96830000 -1.64943000 -12.72032000 || H -8.80975719 -1.17328840 -3.96663554 ===================================================================== Pefloxacin Coordinates: Atom XYZ F 2.03730586 5.51556674 7.17120495 || O 6.35686573 0.85174234 3.32546218 || O 6.55630169 -1.02052107 4.46484410 || O 4.88892531 2.71537581 4.18591660 || N 4.11449110 0.42007728 7.48507668 || N 1.60163767 4.00070553 9.52874985 || N 0.86109486 4.77445010 12.18538720 || C 4.88612415 -0.03263941 6.49210978 || C 5.18243364 0.69409854 5.37013734 || C 4.65629449 2.01126658 5.20919353 || C 3.85314470 2.50762722 6.29797523 || C 3.32376395 3.80917309 6.26816618 || C 2.58150525 4.27597900 7.29758028 || C 2.31555706 3.51824324 8.46326430 || C 2.82787719 2.22146924 8.47854457 || C 3.58388707 1.71481148 7.42545858 || C 3.77585271 -0.49296668 8.59327182 || C 2.40955929 -1.09358799 8.41792449 || C 6.08504259 0.08517401 4.36740109 || C 1.40808326 5.40890306 9.84976072 || C 1.68521941 5.65531391 11.31077975 || C 1.09290654 3.34406845 11.82442219 || C 0.78669686 3.13784355 10.36703535 || C 1.11074632 5.03128126 13.63012398 || H 5.95448899 1.56277976 3.39672835 || H 5.24082759 -0.88884482 6.56801012 || H 3.48481705 4.35549170 5.53346085 || H 2.65920660 1.67874123 9.21450238 || H 3.80666351 -0.00457400 9.43118158 || H 4.43479975 -1.20270949 8.63710866 || H 1.76189569 -0.39231121 8.31647353 || H 2.19079443 -1.62111648 9.18945276 || H 2.40206442 -1.65055895 7.63637638 || H 0.49677470 5.66760429 9.64285086 || H 2.00498391 5.95044645 9.30969093 || H 2.62477551 5.49583463 11.49026027 || H 1.49497354 6.58293812 11.52031981 || H 0.52465981 2.77249113 12.36323949 || H 2.01701169 3.10659816 12.00252498 || H 0.95192019 2.21117606 10.13131844 || H -0.15121602 3.32470571 10.20646729 || H 0.50813755 4.50270300 14.15804470 || H 0.96988561 5.96145988 13.81862236 || H 2.01660799 4.79500489 13.84492446 ===================================================================== Sparfloxacin Coordinates: Atom XYZ F 2.98939277 1.49071580 11.14837190 || F 3.90035919 2.86684510 6.75404281 || O 9.71492870 1.79518850 12.73718578 || O 9.97400906 3.48452090 11.30675314 || O 8.41549945 2.88648850 9.02106182 || N 5.76422948 1.36630760 11.72688021 || N 6.51827587 3.07091820 7.23052025 || N 2.03539437 2.26772140 8.76598467 || N -0.73789313 2.57001150 8.70429934 || C 7.04601814 1.63258480 12.05364571 || C 7.94596953 2.23607370 11.24173347 || C 7.59042238 2.50780740 9.87298615 || C 6.18510852 2.30482560 9.52121309 || C 5.26879342 1.79300590 10.49150656 || C 3.90973098 1.77117990 10.19141580 || C 3.40925499 2.18369130 8.96437801 || C 4.33551819 2.56782890 8.00742190 || C 5.70468996 2.66058940 8.22415412 || C 1.19163018 1.08475220 8.86601492 || C -0.13803675 1.43615080 9.48786967 || C 0.14828227 3.77371540 8.63094382 || C 1.45129407 3.34919970 7.99241736 || C -0.53796208 4.87701970 7.85070783 || C -1.09730162 0.27064240 9.50454138 || C 4.94545019 0.62858880 12.67383329 || C 4.49387842 -0.73990140 12.33373042 || C 5.54824001 -0.53910220 13.38904961 || C 9.32322313 2.53181600 11.80690441 || H 7.25479506 1.35321200 12.90390287 || H 7.40235095 3.09929200 7.48559740 || H 6.21011240 3.19750900 6.43527973 || H 1.63234628 0.45834600 9.36950054 || H 1.00137461 0.74208400 7.93573355 || H 0.03449497 1.81155800 10.43648992 || H 0.27427737 4.01598400 9.50287421 || H 1.26185769 3.05564000 7.08547638 || H 2.19054420 4.05963600 7.88571842 || H 0.07773339 5.66384700 7.78568817 || H -0.73245313 4.56163400 6.98544613 || H -1.31069295 5.10728400 8.23582432 || H -1.30498887 0.03273900 8.73597559 || H -2.00289896 0.56747600 9.95301036 || H -0.59991788 -0.57838900 10.08638403 || H 4.31884710 1.27682100 13.15397851 || H 4.79124298 -1.11312600 11.42012076 || H 3.49732208 -0.85121400 12.53712527 || H 5.34752619 -0.63295400 14.27098302 || H 6.41512683 -0.73117100 13.12063509 || H -1.63972721 2.52451386 8.27461892 || H 10.91408024 3.31222787 11.39720358 ===================================================================== Moxifloxacin Coordinates: Atom XYZ F 4.99634048 12.35417941 7.22042218 || N 5.30651358 17.87692393 7.29316970 || N 5.45125358 13.63210415 9.70964607 || N 6.93095849 13.20494326 13.03930340 || O 4.42972148 18.09437624 2.61906441 || O 4.73944624 19.98677642 3.73728904 || O 4.57679952 15.89997059 3.78026227 || O 5.10682096 16.40854529 9.73773214 || C 5.09489738 18.53786175 6.14210125 || C 4.81812523 17.94515247 4.96033764 || C 4.76967452 16.50377224 4.86211313 || C 4.93603649 15.79386056 6.11601037 || C 4.83811080 14.39475691 6.14363601 || C 5.02820010 13.71582015 7.28549591 || C 5.24902471 14.32255186 8.54399742 || C 5.19865886 15.73714297 8.53939314 || C 5.15746909 16.46861152 7.33767768 || C 4.66439740 18.76912720 3.73560081 || C 5.86858391 18.62513568 8.41968202 || C 7.21713480 18.29027168 8.90620029 || C 6.98502980 19.55501115 8.14496035 || C 3.75943519 16.44600820 10.25064824 || C 6.22160480 14.18630407 10.83539101 || C 6.66196379 12.94584224 11.59663095 || C 5.72911799 13.47011369 13.88035075 || C 4.71550612 12.36694610 13.71459690 || C 4.32567220 12.21835020 12.25197258 || C 5.53690589 11.95569125 11.35720871 || C 5.26794394 12.17000421 9.87463255 || H 4.43698321 17.18270900 2.76256428 || H 5.14273079 19.46606290 6.16051835 || H 4.63879657 13.93243530 5.36244422 || H 5.22808222 18.91563020 9.10264930 || H 7.69441214 17.57408130 8.45805097 || H 7.38521555 18.35891880 9.85775021 || H 7.01078197 20.39112470 8.63761765 || H 7.32003234 19.60419430 7.23638366 || H 3.16732153 16.77668640 9.57228523 || H 3.72508684 17.02364860 11.01649245 || H 3.48962388 15.56071150 10.50695281 || H 5.66892245 14.75913080 11.38943863 || H 6.98649522 14.69215800 10.51923088 || H 7.47945791 12.59716510 11.18224631 || H 5.33257028 14.31752890 13.62251142 || H 5.99212431 13.53059850 14.81194882 || H 4.17266827 12.56786450 14.24101887 || H 5.08862816 11.53187900 14.03689606 || H 3.88057087 13.02830250 11.95729906 || H 3.69856719 11.48374230 12.16295662 || H 5.86358355 11.04423330 11.50454547 || H 5.89882559 11.67419620 9.32979348 || H 4.36600029 11.90232230 9.63981458 || H 7.85643046 13.20117225 13.41810072 ===================================================================== Norfloxacin Coordinates: Atom XYZ F 2.95942263 -1.40525040 3.61413565 || N 6.17272401 2.22355170 1.03047050 || N 3.12878037 1.17961060 4.62813061 || N 1.04698048 1.83510850 6.43894288 || O 7.62321836 -0.98967330 -2.16278984 || O 8.43522469 1.11391800 -2.17926538 || O 6.04111105 -1.69229850 -0.21717765 || C 6.88085341 1.85081760 -0.04493331 || C 6.89474555 0.53268130 -0.51223970 || C 6.12105332 -0.42843000 0.16026213 || C 4.55265428 -0.94968650 1.99054550 || C 3.84607792 -0.53839370 3.05546487 || C 3.89823644 0.79687980 3.56920234 || C 4.70487172 1.69229850 2.87123831 || C 5.41496105 1.30528340 1.74191453 || C 5.37670539 -0.03998680 1.29707479 || C 7.68989250 0.15566290 -1.70147455 || C 6.25843511 3.64593930 1.47231469 || C 7.25207930 3.81588320 2.60014069 || C 2.85369031 2.58628910 4.89024157 || C 1.40294454 2.72481480 5.29314355 || C 1.46959777 0.41272090 6.24123633 || C 2.93519474 0.36416550 5.83084546 || H 7.09274521 -1.53870597 -1.58075774 || H 4.49034207 -1.96804421 1.66810982 || H 4.77944980 2.70336839 3.21340171 || H 8.14509674 4.26921692 2.22343338 || H 6.82763384 4.44023426 3.35838327 || H 7.48636529 2.85840888 3.01637741 || H 6.56256233 4.25150720 0.64424818 || H 5.29361991 3.96739149 1.80503095 || H 7.45619397 2.58830331 -0.56454669 || H 3.54135228 0.74846756 6.62443538 || H 3.21530392 -0.64784687 5.62524921 || H 1.33800600 -0.12781812 7.15523916 || H 0.87060934 -0.03312351 5.47485807 || H 1.21609166 3.74078676 5.57204672 || H 0.78525998 2.47554540 4.45574845 || H 3.48232327 2.93441420 5.68304010 || H 3.03814425 3.16002051 4.00609847 || H 0.57274989 2.15805954 7.25797155 ===================================================================== Calculated Fluoroquinolone Benchmark Geometries ===================================================================== Method RB3LYP basis 3-21G* results ===================================================================== Cinoxacin Coordinates: Atom XYZ N 4.348766 7.826542 3.871993 || N 4.288735 7.629771 5.222927 || O 3.539212 9.352981 8.273913 || O 4.186860 7.203943 7.929158 || O 3.251779 10.910232 6.289496 || O 3.116019 12.635432 1.390563 || O 3.745725 10.802777 0.013780 || C 3.904701 8.309918 7.487229 || C 3.934071 8.628224 6.003230 || C 3.588847 9.954336 5.520355 || C 3.652607 10.117566 4.084126 || C 3.327073 11.377781 3.527622 || C 3.388067 11.509606 2.172567 || C 3.337781 12.232098 -0.011164 || C 3.761119 10.426782 1.349795 || C 4.081903 9.195067 1.853795 || C 4.031828 9.028771 3.263187 || C 4.706665 6.590022 3.124647 || C 3.451498 5.820765 2.679073 || H 4.148514 12.823003 -0.437594 || H 2.405902 12.323412 -0.569136 || H 3.044367 12.180196 4.192948 || H 4.357284 8.393079 1.188662 || H 5.340650 6.865682 2.279028 || H 5.290816 5.999195 3.830079 || H 2.834365 6.422682 2.005066 || H 3.746416 4.902879 2.160258 || H 2.859432 5.553754 3.558765 || H 3.347126 10.186717 7.698550 ===================================================================== Nalidixic Acid Coordinates: Atom XYZ C 0.565139 1.211423 5.340087 || C 0.205003 0.163032 6.405015 || N -0.178967 0.807119 7.698838 || C 0.722893 0.950343 8.705641 || C 0.444261 1.554556 9.898347 || C -0.862201 2.095218 10.170114 || C -1.821585 1.936361 9.078314 || C -3.136277 2.412423 9.199571 || C -4.023143 2.250061 8.151806 || C -3.586395 1.605653 6.973825 || N -2.331096 1.146358 6.842961 || C -1.471442 1.305205 7.869212 || C -4.525514 1.408024 5.807108 || O -1.176013 2.666755 11.263058 || C 1.555260 1.620582 10.898887 || O 1.230048 2.227984 12.066447 O 2.671716 1.155696 10.664780 || H 0.880630 0.707096 4.420536 || H 1.051822 -0.492302 6.622275 || H -0.648580 -0.430832 6.078599 || H 1.721961 0.557364 8.556112 || H -3.410898 2.898178 10.127870 || H -5.042429 2.607776 8.218476 || H -4.901298 2.372524 5.445829 || H -5.387542 0.799367 6.104914 || H -3.992270 0.904109 4.999427 || H 0.244866 2.534367 12.032711 || H -0.312972 1.823956 5.122279 || H 1.380799 1.853478 5.686228 ===================================================================== Oxolinic Acid Coordinates: Atom XYZ N 1.111042 3.323513 0.612988 || C 0.848582 3.716299 1.890054 || C 1.017580 4.990004 2.341993 || C 1.499935 6.024489 1.468297 || C 1.780234 5.601539 0.097473 || C 2.248727 6.580997 -0.809378 || C 2.509584 6.199406 -2.093201 || C 2.319436 4.870551 -2.506306 || C 1.868637 3.893983 -1.656236 || C 1.586537 4.259946 -0.315723 || O 2.977126 6.975151 -3.161490 || C 3.076749 6.065631 -4.318365 || O 2.650529 4.721288 -3.849190 || C 0.938881 1.885189 0.253192 || C 2.272404 1.116679 0.296550 || O 0.259818 4.360458 4.518477 || C 0.674273 5.251871 3.775002 || O 0.857444 6.533196 4.174407 || O 1.672986 7.230372 1.844949 || H 0.478841 2.972797 2.586661 || H 2.379889 7.591172 -0.449711 || H 1.742806 2.886762 -2.018818 || H 2.396830 6.397360 -5.103775 || H 4.113448 6.011036 -4.651732 || H 0.235929 1.466552 0.977233 || H 0.472112 1.828201 -0.733007 || H 2.697887 1.160156 1.303373 || H 2.995216 1.542489 -0.404702 || H 2.101905 0.067807 0.032477 || H 1.210231 7.091950 3.377447 ===================================================================== Pipemidic Acid Coordinates: Atom XYZ N 7.901005 0.498467 1.684353 || C 6.990094 1.204831 0.964999 || N 6.011115 0.636845 0.181602 || C 5.979379 -0.693120 0.139972 || C 6.873297 -1.516758 0.838093 || C 7.831780 -0.836870 1.607354 || N 8.764291 -1.578619 2.329644 || C 8.709568 -2.940233 2.272408 || C 7.803540 -3.661079 1.547468 || C 6.774078 -2.985483 0.743413 || C 7.976435 -5.117589 1.660229 || O 7.063871 -5.833945 0.930416 || O 8.850725 -5.668931 2.340287 || N 7.040122 2.557909 1.011738 || C 6.070639 3.407100 0.287415 || C 5.346892 4.310710 1.301408 || N 6.371574 5.084561 2.042665 || C 7.259940 4.195905 2.826707 || C 8.018676 3.289854 1.838639 || O 5.897454 -3.531421 0.046214 || C 9.772142 -0.885083 3.181019 || C 9.181097 -0.491686 4.545465 || H 9.450907 -3.484429 2.845881 || H 10.615663 -1.570277 3.296784 || H 10.093597 0.002917 2.636137 || H 9.949186 -0.005380 5.156542 || H 8.354064 0.206136 4.393719 || H 8.815167 -1.374947 5.077830 || H 5.220159 -1.173471 -0.467699 || H 6.618895 4.041575 -0.418367 || H 5.383090 2.746322 -0.237836 || H 4.726516 3.672137 1.956022 || H 4.695840 5.008164 0.765056 || H 8.637650 2.557777 2.354111 || H 8.630239 3.922184 1.184784 || H 7.977274 4.809785 3.380758 || H 6.713634 3.550816 3.539413 || H 5.949698 5.811736 2.627250 || H 7.264247 -6.800656 1.072252 ===================================================================== Piromidic Acid Coordinates: Atom XYZ O 0.386057 -0.273904 6.676419 || O -0.092684 0.931140 8.550816 || O 0.428938 0.927294 4.408069 || N -0.497587 5.642457 4.392403 || N -0.023050 4.532627 2.280398 || N -0.519242 4.437660 6.395765 || N -0.486054 6.801912 2.390320 || C -0.335902 5.641050 3.043865 || C 0.122120 3.390257 2.941004 || C -0.029640 3.271868 4.334981 || C 0.137409 2.005979 5.019477 || C -0.054709 2.075558 6.452817 || C -0.364600 3.253460 7.060289 || C -0.348801 4.465886 5.016657 || C 0.073801 0.870521 7.331549 || C -0.818834 5.701442 7.132517 || C 0.459926 6.515199 7.391348 || C -0.309188 6.944934 0.920705 || C -0.220269 8.479034 0.742991 || C -1.127477 9.025057 1.878047 || C -0.827328 8.078242 3.065732 || H 0.899452 6.809558 6.435317 || H 0.214617 7.417218 7.962105 || H 1.185948 5.926004 7.959600 || H -1.304992 5.413242 8.067633 || H -1.513357 6.272940 6.516286 || H -0.502408 3.254031 8.135396 || H 0.370891 2.497396 2.377856 || H 0.583349 6.409433 0.595551 || H -1.177142 6.529552 0.396302 || H 0.811343 8.810335 0.901531 || H -0.548238 8.796136 -0.249352 || H -0.917447 10.068422 2.123435 || H -2.179104 8.931682 1.587569 || H 0.026563 8.429314 3.657066 || H -1.678689 7.936984 3.735053 || H 0.474058 -0.077219 5.664444 ===================================================================== Rosoxacin Coordinates: Atom XYZ O 2.724465 5.684306 -1.828677 || O 2.214029 6.935706 0.006781 || O 3.997461 3.474209 -1.492094 || N 4.000903 4.241747 2.573376 || N 7.599466 -1.829245 5.231329 || C 3.428223 5.095859 1.681011 || C 3.400889 4.888981 0.334591 || C 3.996071 3.714298 -0.242190 || C 4.607640 2.792781 0.720320 || C 5.198501 1.612332 0.243827 || C 5.782456 0.708059 1.108782 || C 5.793017 0.969825 2.496946 || C 5.211203 2.139604 2.982713 || C 4.609934 3.065455 2.109894 || C 2.724254 5.933614 -0.496730 || C 4.015327 4.613043 4.019873 || C 5.358762 5.235733 4.440571 || C 6.418743 0.005855 3.439738 || C 7.236614 0.442251 4.493832 || C 7.798595 -0.499123 5.353917 || C 6.813698 -2.244635 4.214100 || C 6.211861 -1.375984 3.305696 || H 6.184923 4.539587 4.271347 || H 5.548797 6.146112 3.864589 || H 5.328045 5.493414 5.504291 || H 3.202931 5.329146 4.164065 || H 3.781046 3.722751 4.608306 || H 2.961350 5.996125 2.064636 || H 3.206622 4.789421 -2.009929 || H 5.178710 1.451854 -0.826908 || H 6.256388 -0.189455 0.731871 || H 5.207800 2.311593 4.049320 || H 5.573587 -1.762051 2.520736 || H 6.657826 -3.314339 4.129933 || H 8.439133 -0.179563 6.168485 || H 7.452516 1.495891 4.621218 ===================================================================== Ciprofloxacin Coordinates: Atom XYZ F 1.949043 7.975962 3.265910 || O 2.911626 5.528764 -1.001608 || C 0.936896 4.210598 1.800632 || O 2.959499 3.743750 -2.840801 || C 0.777534 5.882880 3.592481 || C 1.810905 3.421910 -0.757369 || C 1.051933 2.607907 0.026551 || C 1.716925 5.092395 1.022024 || C 2.202385 4.732389 -0.302534 || C 2.024502 6.357196 1.546037 || N 0.357762 6.268961 4.857924 || C -0.193093 5.266485 5.795805 || C 0.085991 5.714163 7.242180 || N -0.516543 7.048007 7.445038 || C 0.130701 8.046886 6.564020 || C -0.151667 7.650147 5.109938 || N 0.622729 2.942792 1.278215 || C 0.468102 4.623703 3.055561 || O 1.870047 1.773213 -2.486724 || C 2.207294 2.894079 -2.100082 || C -0.212895 2.014641 2.034172 || C 0.367911 1.354956 3.280140 || C 0.144287 0.537895 2.015493 || C 1.587193 6.733646 2.783551 || H 2.638023 7.022038 0.953180 || H -0.167067 3.957677 3.614952 || H -1.265273 2.277911 2.045339 || H 1.392769 1.603446 3.524941 || H -0.296821 1.200163 4.121414 || H 1.026927 0.239102 1.464417 || H -0.679053 -0.164635 1.989681 || H 0.770863 1.637299 -0.361272 || H 0.343457 8.332418 4.427558 || H -1.238486 7.669383 4.949595 || H 1.224958 8.103061 6.702221 || H -0.306746 9.031029 6.758275 || H 1.180291 5.703033 7.395000 || H -0.378346 5.001332 7.931092 || H 0.301781 4.308316 5.619538 || H -1.279372 5.153598 5.663291 || H 3.112195 4.617931 -2.306789 || H -0.491526 7.331288 8.428784 ===================================================================== Enoxacin Coordinates: Atom XYZ F 1.111895 2.997058 9.264534 || O 5.351927 1.456087 11.454010 || O 9.102754 0.194307 9.749414 || O 7.920472 0.555126 11.667559 || N 5.990111 1.329043 7.353951 || N 3.807314 2.081012 6.964497 || N 1.680933 2.815041 6.396184 || N -0.216970 1.986463 4.459869 || C 6.966894 0.974784 8.230240 || C 6.842713 0.983699 9.593383 || C 5.590433 1.400465 10.231288 || C 4.559750 1.776534 9.240308 || C 3.298468 2.205048 9.676199 || C 2.331826 2.559548 8.778120 || C 2.582281 2.486638 7.370470 || C 4.749212 1.744346 7.854477 || C 6.242909 1.329556 5.886345 || C 6.618782 2.732784 5.379958 || C 8.052506 0.544711 10.302545 || C 0.238171 3.093463 6.596996 || C -0.588920 2.000295 5.893005 || C 1.214265 1.650085 4.275054 || C 2.051472 2.743246 4.963494 || H 7.913207 0.655474 7.809467 || H 3.115835 2.255362 10.741955 || H 7.049473 0.615184 5.702650 || H 5.330413 0.980646 5.402552 || H 7.512474 3.100188 5.893460 || H 6.819729 2.698861 4.303657 || H 5.790494 3.421047 5.564935 || H 0.018899 3.132416 7.656176 || H 0.007362 4.055039 6.124552 || H -0.398410 1.038972 6.404684 || H -1.652878 2.243001 5.980857 || H 1.493771 0.673760 4.711233 || H 1.439764 1.639185 3.203691 || H 3.115941 2.531739 4.900064 || H 1.814439 3.707482 4.500147 || H -0.826981 1.371160 3.914111 || H 8.787505 0.244329 12.050132 ===================================================================== Nadifloxacin Coordinates: Atom XYZ F 12.157311 11.571609 5.497705 || O 5.997087 5.805855 6.070691 || O 6.977783 6.709434 7.919471 || O 8.846985 8.441916 7.597968 || O 13.697888 13.689871 -0.253042 || N 8.379910 8.004877 3.515406 || N 11.853680 11.354027 2.706353 || C 7.621652 7.304607 4.397909 || C 7.738372 7.409704 5.752948 || C 8.698550 8.303256 6.339867 || C 9.502866 9.063673 5.383099 || C 10.446290 9.973148 5.873730 || C 11.218026 10.696407 5.004029 || C 11.082076 10.577877 3.602725 || C 10.130886 9.676182 3.097920 || C 9.346442 8.906879 3.986636 || C 8.200128 7.767504 2.043728 || C 8.472630 9.084787 1.297667 || C 9.891741 9.597647 1.604639 || C 9.098305 6.603404 1.584885 || C 6.822123 6.566648 6.580642 || C 12.207041 12.754183 3.071197 || C 12.460605 13.546069 1.779035 || C 13.594193 12.904703 0.972764 || C 13.259786 11.432504 0.672998 || C 12.951666 10.665997 1.971308 || H 7.725033 7.400377 8.104199 || H 6.876831 6.622928 4.002083 || H 10.560497 10.070315 6.944481 || H 10.627213 8.934456 1.130673 || H 8.352360 8.915477 0.222784 || H 10.152077 6.828854 1.768943 || H 8.841832 5.689717 2.129837 || H 8.953380 6.424366 0.514135 || H 14.456028 13.322646 -0.783941 || H 10.052965 10.598152 1.190365 || H 7.735159 9.830856 1.613629 || H 7.149733 7.488271 1.915355 || H 13.096065 12.785241 3.714283 || H 11.371546 13.185239 3.626592 || H 12.726501 14.582130 2.013079 || H 11.559426 13.545904 1.158344 || H 14.097714 10.949958 0.151918 || H 12.382033 11.418162 0.018867 || H 13.856208 10.617209 2.601063 || H 12.641221 9.643210 1.747774 || H 14.523313 12.948863 1.566023 ===================================================================== Fleroxacin Coordinates: Atom XYZ F 4.459731 2.537985 -0.797779 || F 1.907264 0.666295 2.794432 || F -2.064660 2.062678 3.550870 || N -0.511321 1.213932 1.375250 || N 4.380972 1.244816 1.725243 || N 6.757398 2.487628 2.739326 || C -2.915750 2.792556 -1.008218 || C -1.599224 2.369464 -0.435842 || C -0.352038 2.640889 -1.098317 || C 0.840170 2.205917 -0.375677 || C 0.756562 1.542122 0.871196 || C -1.624993 1.688118 0.741247 || C -0.738498 0.347709 2.570851 || C -0.947741 1.216196 3.802764 || C 1.959198 1.253566 1.530649 || C 3.233328 1.556548 1.023772 || C 3.243294 2.189420 -0.248934 || C 2.095663 2.504294 -0.918363 || C 5.694621 1.015156 1.075263 || C 6.612652 2.231198 1.285970 || C 5.442312 2.744475 3.370047 || C 4.530704 1.519010 3.177506 || C 7.728970 3.564248 3.019869 || O -2.833509 3.442668 -2.195933 || O -3.981303 2.557029 -0.438101 || O -0.268449 3.237225 -2.220264 || H -2.579455 1.501414 1.214213 || H 0.102209 -0.322574 2.703516 || H -1.641659 -0.232290 2.372486 || H -1.145647 0.588251 4.677608 || H -0.049901 1.814224 3.978088 || H 2.129627 3.023966 -1.866009 || H 5.555718 0.815001 0.016262 || H 6.147027 0.143821 1.561954 || H 7.605313 2.020562 0.873295 || H 6.172786 3.085107 0.743916 || H 4.941821 3.635387 2.944579 || H 5.601365 2.912415 4.441336 || H 5.009083 0.651147 3.644795 || H 3.554425 1.680296 3.624469 || H 8.697676 3.290837 2.589145 || H 7.846907 3.666257 4.103655 || H 7.426389 4.544346 2.606053 || H -1.844378 3.514659 -2.479931 ===================================================================== Lomefloxacin Coordinates: Atom XYZ F 3.131906 5.267348 1.830114 || F 3.280971 1.141824 4.237441 || O 4.390396 -2.265580 -1.784257 || O 4.264763 -0.335845 -2.991306 || O 3.856310 1.873168 -1.740853 || N 3.793412 -0.285586 1.795481 || N 2.979300 3.862659 4.289225 || N 3.989386 5.965297 5.890803 || C 3.979503 -0.880691 0.583445 || C 4.011369 -0.221705 -0.607281 || C 3.834520 1.201945 -0.657613 || C 3.623444 1.842982 0.636103 || C 3.443605 3.231307 0.661925 || C 3.256443 3.893526 1.840458 || C 3.203021 3.218975 3.089039 || C 3.370469 1.825486 3.029102 || C 3.602938 1.106113 1.847320 || C 2.253660 5.152670 4.395161 || C 3.234985 6.312310 4.658403 || C 2.477574 7.626772 4.886369 || C 4.759782 4.707161 5.760206 || C 3.763312 3.559491 5.515851 || C 3.762992 -1.181678 3.003283 || C 2.326245 -1.504440 3.444872 || C 4.239204 -1.043636 -1.835564 || H 4.115554 0.665441 -2.782614 || H 4.120797 -1.955263 0.568239 || H 3.486647 3.765721 -0.277075 || H 1.577775 5.077159 5.255139 || H 1.683020 5.331708 3.487464 || H 3.878856 6.389352 3.767462 || H 3.180033 8.449284 5.065651 || H 1.831400 7.526414 5.764158 || H 1.870157 7.882066 4.011638 || H 5.486015 4.718316 4.926734 || H 5.299640 4.526341 6.696083 || H 4.271312 2.606462 5.402292 || H 3.072894 3.510989 6.364675 || H 4.318477 -0.701546 3.803870 || H 4.286923 -2.092294 2.705851 || H 2.351666 -2.242173 4.254184 || H 1.750279 -1.916856 2.611473 || H 1.843991 -0.599388 3.816346 || H 4.584507 6.744488 6.189913 ===================================================================== Sweidan Coordinates: Atom XYZ S 5.317771 2.712595 2.567656 || Cl -5.346307 2.316049 0.297484 || Cl 1.782756 13.238198 0.535983 || F -2.650969 1.396029 -0.418338 || O 1.185046 3.080958 -0.129650 || O 1.461655 5.487839 4.002261 || O 1.982824 7.203497 1.924785 || O 0.444725 8.464016 3.055226 || N -2.694407 6.237893 2.287065 || N 2.961814 2.901379 1.283192 || N 3.172346 4.186567 3.229096 || C -2.655628 5.006551 1.624443 || C -1.399071 4.415772 1.267130 || C -0.143937 5.029260 1.739043 || C -0.299735 6.374981 2.242659 || C -1.535960 6.899102 2.521494 || C -3.861786 4.344246 1.335835 || C -3.857268 3.136327 0.672591 || C -2.643066 2.569883 0.271366 || C -1.456626 3.194350 0.560058 || C 1.121176 4.391945 1.890385 || C 1.689944 3.443035 0.963406 || C 3.756962 3.290912 2.351012 || C 1.881172 4.746202 3.089115 || C 3.489329 1.915616 0.284928 || C 4.188559 2.628235 -0.883437 || C 3.957689 4.730057 4.382806 || C 4.695003 6.009271 3.948298 || C -3.963456 6.800818 2.751192 || C -4.186341 8.299659 2.643448 || C -4.950600 7.353408 1.728711 || C 0.850024 7.320309 2.380938 || C 1.504996 9.480470 3.293833 || C 1.777823 10.308365 2.035601 || C 0.494692 10.953880 1.480011 || C 0.735669 11.762527 0.203138 || H -1.610187 7.884822 2.948751 || H -4.802565 4.788007 1.618566 || H -0.531821 2.782948 0.176725 || H 4.176514 1.263770 0.819860 || H 2.624301 1.362136 -0.077290 || H 4.569387 1.884262 -1.591954 || H 5.027644 3.223755 -0.514187 || H 3.469054 3.270114 -1.397622 || H 4.650580 3.954471 4.701567 || H 3.226891 4.952708 5.157692 || H 5.185746 6.468550 4.813591 || H 3.978883 6.715554 3.518246 || H 5.453175 5.765722 3.198974 || H -4.364661 6.294222 3.622071 || H -4.715028 8.772941 3.461081 || H -3.412105 8.900786 2.183988 || H -4.642409 7.323776 0.691168 || H -6.005417 7.189803 1.912875 || H 1.095343 10.088652 4.102183 || H 2.409918 8.963198 3.619268 || H 2.227322 9.650835 1.284989 || H 2.503343 11.090283 2.287260 || H 0.039256 11.602369 2.238106 || H -0.225360 10.159757 1.244008 || H -0.195243 12.148300 -0.213712 || H 1.267172 11.177428 -0.549097 ===================================================================== Hashimoto Coordinates: Atom XYZ F 2.457616 -0.162403 15.751538 || O 2.567395 5.944709 9.902635 || O 1.011711 5.898605 11.568488 || O 1.103039 3.993265 13.285050 || O 5.722154 -3.373161 16.872353 || N 4.397057 2.509077 11.280119 || N 4.688341 -1.240473 14.401416 || C 3.760975 3.635268 10.867439 || C 2.672666 4.167269 11.494888 || C 2.119186 3.539364 12.663259 || C 2.802949 2.320699 13.094386 || C 2.314022 1.632213 14.210288 || C 2.936742 0.491055 14.640508 || C 4.064716 -0.046427 13.978147 || C 4.555481 0.628825 12.847090 || C 3.934709 1.819981 12.411069 || C 5.627508 2.049141 10.551867 || C 5.663239 0.503939 10.578828 || C 5.685580 0.021391 12.042556 || C 6.865113 2.740023 11.156426 || C 2.090819 5.412751 10.907685 || C 3.864693 -2.326178 15.011023 || C 4.596816 -3.661593 14.798112 || C 5.987721 -3.605308 15.447269 || C 6.802781 -2.438256 14.855149 || C 6.028771 -1.124415 15.048638 || C 6.849306 -0.051580 9.756549 || C 6.744216 -1.574000 9.516343 || H 0.800603 5.283561 12.374182 || H 4.139034 4.140859 9.985825 || H 1.455149 2.034374 14.729454 || H 7.768740 2.447581 10.614095 || H 6.754535 3.826461 11.082902 || H 6.979724 2.479200 12.211861 || H 6.757580 -2.125392 10.461967 || H 5.814071 -1.816177 8.989943 || H 7.583971 -1.925313 8.907577 || H 7.790167 0.174174 10.273298 || H 6.878572 0.460320 8.784951 || H 5.498053 2.379021 9.515590 || H 6.660845 0.275484 12.480627 || H 5.580004 -1.066168 12.107674 || H 6.566020 -0.284073 14.605743 || H 5.908119 -0.946417 16.126298 || H 3.723596 -2.167762 16.083072 || H 2.891333 -2.338160 14.517202 || H 4.704332 -3.860093 13.726931 || H 4.021448 -4.468502 15.263362 || H 7.779910 -2.368396 15.352153 || H 6.968447 -2.616250 13.787145 || H 6.598440 -3.339704 17.343510 || H 6.516649 -4.556581 15.289571 || H 4.729901 0.157195 10.114547 ===================================================================== Ofloxacin Coordinates: Atom XYZ F -10.270847 1.488400 -11.254696 || O -9.811889 0.786170 -6.290587 || O -9.948546 -0.253628 -3.949297 || O -10.898836 -2.312890 -3.719513 || O -12.127020 -2.895680 -10.536295 || N -11.669910 -2.596179 -7.763208 || N -11.424308 -0.868708 -12.311284 || N -12.743171 0.436889 -14.497051 ||C -10.555554 -1.365485 -4.429906 || C -11.398290 -2.457807 -6.438258 || H -11.683742 -3.262612 -5.769687 || C -10.785641 -1.361854 -5.907745 || C -10.382247 -0.258688 -6.745695 || C -10.316324 0.587413 -9.068600 || H -9.851043 1.485900 -8.688223 || C -10.592171 0.449829 -10.401880 || C -11.197561 -0.711697 -10.957230 || C -11.538086 -1.722672 -10.034562 || C -11.304520 -1.580113 -8.657944 || C -10.668018 -0.421940 -8.165551 || C -12.416153 -3.784339 -8.274733 || H -12.174468 -4.623465 -7.615587 || C -11.880657 -4.069183 -9.683971 || H -10.807647 -4.286530 -9.650927 || H -12.424138 -4.889135 -10.153026 || C -13.929132 -3.513295 -8.290842 || H -14.274220 -3.198982 -7.302252 || H -14.465107 -4.423953 -8.579542 || H -14.149160 -2.729229 -9.018696 || C -13.533751 1.468689 -15.197470 || H -14.427474 1.004071 -15.627170 || H -12.933184 1.886108 -16.012350 || H -13.853032 2.298141 -14.538625 || C -10.642583 -0.170101 -13.358720 || H -10.430759 -0.902737 -14.145982 || H -9.710942 0.203650 -12.942646 || C -11.469353 0.978241 -13.963583 || H -11.624754 1.732648 -13.174521 || H -10.916891 1.436506 -14.791402 || C -13.523962 -0.240535 -13.435432 || H -14.442441 -0.635620 -13.884793 || H -13.802010 0.450484 -12.616443 || C -12.699484 -1.402233 -12.851659 || H -13.238359 -1.925644 -12.066583 || H -12.464027 -2.102556 -13.661086 || H -9.759043 0.396843 -4.731952 ===================================================================== Pefloxacin Coordinates: Atom XYZ F 1.890353 5.586660 7.082129 || O 6.615902 0.954714 3.574407 || O 6.709964 -0.971942 4.789531 || O 5.113173 2.861544 4.398072 || N 4.039504 0.468328 7.599189 || N 1.118756 4.013580 9.302287 || N 1.132974 4.677528 12.096873 || C 4.914228 0.041900 6.643781 || C 5.298819 0.789916 5.573427 || C 4.784478 2.122031 5.384120 || C 3.856912 2.572225 6.410802 || C 3.308802 3.860465 6.318022 || C 2.427262 4.324872 7.249922 || C 2.036339 3.545309 8.379722 || C 2.598510 2.259606 8.466395 || C 3.485067 1.755512 7.502563 || C 3.646087 -0.473950 8.685237 || C 2.286568 -1.140603 8.404533 || C 6.270170 0.167467 4.621625 || C 1.062186 5.433356 9.743234 || C 1.771825 5.573538 11.102694 || C 1.197564 3.261585 11.665274 || C 0.486816 3.131630 10.303801 || C 1.678713 4.870297 13.455443 || H 6.119186 1.860837 3.650525 || H 5.330822 -0.953866 6.744550 || H 3.583998 4.472662 5.469729 || H 2.358836 1.656138 9.325372 || H 3.640550 0.068977 9.633800 || H 4.433435 -1.229491 8.741839 || H 1.494303 -0.392266 8.315258 || H 2.035378 -1.826770 9.220174 || H 2.334194 -1.707962 7.470541 || H 0.008846 5.706377 9.868585 || H 1.517151 6.066673 8.990192 || H 2.847846 5.349525 10.973513 || H 1.671532 6.604923 11.458212 || H 0.679544 2.650004 12.412340 || H 2.240475 2.900757 11.575840 || H 0.474053 2.100329 9.946846 || H -0.546583 3.473231 10.431461 || H 1.124632 4.237473 14.156454 || H 1.542200 5.915843 13.749462 || H 2.754015 4.622353 13.53357 ===================================================================== Sparfloxacin Coordinates: Atom XYZ F 2.905783 1.177693 10.836279 || F 4.030992 3.125361 6.588316 || O 9.330240 2.055513 13.155438 || O 10.046889 3.133090 11.278583 || O 8.351382 3.305710 9.212141 || N 5.617944 1.343909 11.629139 || N 6.537771 3.558368 7.391944 || N 2.105033 1.931343 8.247294 || N -0.541242 2.630064 8.944806 || C 6.876069 1.627164 12.050678 || C 7.814817 2.289862 11.315962 || C 7.510229 2.734145 9.961222 || C 6.125013 2.477610 9.535669 || C 5.181913 1.818079 10.370135 || C 3.859226 1.687210 9.953829 || C 3.409652 2.099890 8.680820 || C 4.376188 2.692834 7.866485 || C 5.698254 2.932563 8.250149 || C 1.177859 0.912953 8.786749 || C 0.142820 1.565112 9.725999 || C 0.371809 3.684306 8.431146 || C 1.386809 2.992009 7.500067 || C -0.453815 4.721076 7.656323 || C -0.902202 0.539611 10.186106 || C 4.765502 0.507065 12.482995 || C 4.441407 -0.894699 12.020968 || C 5.399745 -0.682860 13.188888 || C 9.098394 2.464692 12.009860 || H 7.146972 1.287723 13.041136 || H 7.500773 3.685102 7.726548 || H 6.186454 3.856918 6.491941 || H 1.735783 0.139434 9.307798 || H 0.636442 0.478195 7.937589 || H 0.703804 1.956609 10.589639 || H 0.942012 4.180550 9.238196 || H 0.827013 2.523516 6.681366 || H 2.101185 3.701451 7.093278 || H 0.194652 5.489076 7.221042 || H -1.008676 4.216514 6.859188 || H -1.172994 5.215308 8.320301 || H -1.435604 0.150152 9.313223 || H -1.632732 1.007123 10.857168 || H -0.426450 -0.288208 10.723250 || H 3.989358 1.052656 13.001092 || H 4.880097 -1.209373 11.082281 || H 3.441191 -1.258455 12.217131 || H 5.053402 -0.896923 14.192316 || H 6.446410 -0.890322 13.006234 || H -1.305875 3.045324 9.490337 || H 10.864049 3.190091 11.848089 ===================================================================== Moxifloxacin Coordinates: Atom XYZ F 5.099699 12.275862 7.233021 || N 5.322522 17.857892 7.286673 || N 5.496140 13.595808 9.703094 || N 6.924026 12.946036 13.068653 || O 4.357892 18.079590 2.581482 || O 4.615407 19.984310 3.806779 || O 4.591402 15.813833 3.761414 || O 5.295100 16.384509 9.763420 || C 5.085124 18.506374 6.109261 || C 4.818285 17.883876 4.928879 || C 4.797096 16.448920 4.848218 || C 5.009622 15.756897 6.113705 || C 4.949376 14.357076 6.120879 || C 5.127485 13.654325 7.276318 || C 5.320112 14.295985 8.529797 || C 5.307182 15.709950 8.524723 || C 5.226878 16.451808 7.327265 || C 4.588942 18.754061 3.734770 || C 5.792651 18.652738 8.430386 || C 7.218691 18.478246 8.893897 || C 6.811173 19.754918 8.164480 || C 3.945822 16.346615 10.392206 || C 6.396005 14.067795 10.801112 || C 6.676159 12.774671 11.632171 || C 5.783477 13.452790 13.859568 || C 4.604632 12.475723 13.700768 || C 4.221785 12.366827 12.209205 || C 5.422921 11.900017 11.359016 || C 5.193744 12.133567 9.858654 || H 4.395219 17.062244 2.769040 || H 5.126494 19.587607 6.118485 || H 4.784162 13.848933 5.180939 || H 5.043063 18.835143 9.186425 || H 7.827972 17.774629 8.340453 || H 7.391541 18.506603 9.961576 || H 6.701396 20.669272 8.734286 || H 7.180272 19.880777 7.154451 || H 3.201886 16.804295 9.732119 || H 4.043478 16.922052 11.313905 || H 3.660890 15.315018 10.614635 || H 5.916977 14.828581 11.416142 || H 7.313196 14.494827 10.381815 || H 7.546010 12.265635 11.201309 || H 5.444998 14.462792 13.559785 || H 6.097357 13.502400 14.907462 || H 3.748483 12.823501 14.290392 || H 4.916362 11.494630 14.076274 || H 3.891057 13.349102 11.847811 || H 3.387034 11.667825 12.075099 || H 5.645387 10.850474 11.572805 || H 5.875200 11.522040 9.261504 || H 4.168483 11.925876 9.545178 || H 7.798993 13.437376 13.263336 ===================================================================== Norfloxacin Coordinates: Atom XYZ F 3.015015 -1.515986 3.619018 || N 6.190034 2.249843 1.006681 || N 2.998327 1.146028 4.557474 || N 1.324726 1.918290 6.716799 || O 7.784730 -1.013394 -2.136401 || O 8.468082 1.157713 -2.266099 || O 6.146004 -1.682642 -0.281124 || C 6.926209 1.835663 -0.063356 || C 6.943131 0.555794 -0.527639 || C 6.161230 -0.469743 0.113212 || C 4.578550 -0.947872 1.940222 || C 3.812466 -0.571115 3.004849 || C 3.803559 0.768291 3.492834 || C 4.619814 1.685320 2.811703 || C 5.391646 1.322539 1.696024 || C 5.378628 -0.020072 1.255791 || C 7.802405 0.275801 -1.719394 || C 6.299198 3.669821 1.447640 || C 7.291285 3.836634 2.613726 || C 2.735337 2.576572 4.825549 || C 1.348964 2.725101 5.479339 || C 1.486920 0.480824 6.400517 || C 2.872903 0.287876 5.773087 || H 7.155276 -1.561542 -1.522951 || H 4.562697 -1.968939 1.583646 || H 4.672333 2.694353 3.185377 || H 8.288494 3.508504 2.306239 || H 7.343393 4.890222 2.907614 || H 6.982830 3.243787 3.479169 || H 6.635911 4.241023 0.579092 || H 5.301035 4.026889 1.713014 || H 7.531603 2.572041 -0.579689 || H 3.631644 0.590512 6.507841 || H 3.017789 -0.747462 5.484439 || H 1.429550 -0.097718 7.327631 || H 0.729620 0.103971 5.690589 || H 1.186474 3.777475 5.733103 || H 0.590538 2.411220 4.739658 || H 3.492686 2.999745 5.501992 || H 2.740030 3.120287 3.877669 || H 0.482238 2.096437 7.270909 ===================================================================== Method RB3LYP basis 6-31++G(d,p) results ===================================================================== Cinoxacin Coordinates: Atom XYZ N -0.781544 1.439846 -0.294571 || N -2.018819 0.973793 -0.242259 || O -3.945116 -2.005444 0.116148 || O -4.612311 0.113981 -0.152259 || O -1.411846 -2.521665 0.207545 || O 3.743877 -1.674135 0.189227 || O 4.030278 0.605159 -0.101313 || C -3.719310 -0.695853 -0.044329 || C -2.249586 -0.308353 -0.078535 || C -1.185078 -1.297855 0.057216 || C 0.162501 -0.755697 0.003884 || C 1.273659 -1.631422 0.127362 || C 2.518990 -1.071838 0.068796 || C 4.720262 -0.661009 -0.079074 || C 2.699428 0.314741 -0.102668 || C 1.654737 1.196350 -0.220744 || C 0.346419 0.638682 -0.169039 || C -0.711073 2.910149 -0.434131 || C -0.550687 3.625532 0.908056 || H 5.176039 -0.836927 -1.060542 || H 5.464071 -0.649393 0.720009 || H 1.098945 -2.691674 0.263911 || H 1.839082 2.254725 -0.338134 || H 0.099578 3.152749 -1.126035 || H -1.651330 3.191867 -0.908299 || H 0.375582 3.344361 1.417933 || H -0.534587 4.707801 0.744835 || H -1.393350 3.391469 1.564615 || H -3.072119 -2.484195 0.18396 ===================================================================== Nalidixic Acid Coordinates: Atom XYZ C -1.111376 3.287263 0.913655 || C -0.760962 2.652713 -0.432107 || N -0.145612 1.313396 -0.288790 || C 1.202518 1.193296 -0.243341 || C 1.873999 0.007469 -0.072587 || C 1.134206 -1.227933 0.076156 || C -0.326325 -1.085123 0.025845 || C -1.176492 -2.194743 0.150752 || C -2.547968 -2.016887 0.097927 || C -3.065028 -0.716179 -0.081156 || N -2.269637 0.351887 -0.200033 || C -0.942749 0.174644 -0.150805 || C -4.547992 -0.460294 -0.144060 || O 1.682237 -2.343681 0.235109 || C 3.373309 0.055943 -0.053515 || O 3.981807 -1.121877 0.114725 || O 3.991841 1.097509 -0.181416 || H -1.540276 4.280972 0.748228 || H -0.040905 3.266876 -0.978406 || H -1.652870 2.536855 -1.047661 || H 1.776257 2.107700 -0.354137 || H -0.725837 -3.172714 0.286001 || H -3.223988 -2.860030 0.191716 || H -5.120075 -1.388927 -0.083553 || H -4.804933 0.052485 -1.076584 || H -4.854678 0.193722 0.679376 || H 3.286661 -1.833319 0.197057 || H -1.847522 2.682024 1.448662 || H -0.223013 3.400745 1.543127 ===================================================================== Oxolinic Acid Coordinates: Atom XYZ N 0.747787 1.515469 -0.294034 || C 2.004771 1.013173 -0.242166 || C 2.298668 -0.315018 -0.073109 || C 1.229225 -1.277926 0.063751 || C -0.130754 -0.730616 0.007294 || C -1.220734 -1.631097 0.130637 || C -2.484228 -1.110914 0.069622 || C -2.702536 0.263897 -0.105174 || C -1.678411 1.172270 -0.222879 || C -0.354642 0.659708 -0.167073 || O -3.694594 -1.748635 0.197752 || C -4.690603 -0.768449 -0.112050 || O -4.043491 0.520459 -0.102550 || C 0.583227 2.978338 -0.420894 || C 0.336843 3.677860 0.917980 || O 4.643418 0.109105 -0.160800 || C 3.746082 -0.707668 -0.044007 || O 3.980501 -2.011957 0.120026 || O 1.437596 -2.506786 0.218669 || H 2.819370 1.722241 -0.344198 || H -1.014522 -2.685390 0.269772 || H -1.898337 2.223375 -0.344778 || H -5.097114 -0.956136 -1.113826 || H -5.469132 -0.783651 0.652769 || H 1.500080 3.354647 -0.879530 || H -0.222897 3.175782 -1.131939 || H 1.178123 3.516947 1.598678 || H -0.571163 3.315006 1.406927 || H 0.230510 4.755277 0.755306 || H 3.101682 -2.485225 0.192698 ===================================================================== Pipemidic Acid Coordinates: Atom XYZ N -0.805435 0.478890 -0.301557 || C -1.630944 -0.584066 -0.209583 || N -1.227162 -1.875590 -0.042282 || C 0.076556 -2.078569 0.050566 || C 1.037884 -1.055053 -0.018955 || C 0.501932 0.232901 -0.205826 || N 1.373445 1.315575 -0.304897 || C 2.712429 1.100357 -0.203752 || C 3.313561 -0.118864 -0.016924 || C 2.484135 -1.335037 0.094394 || 6 4.794984 -0.071871 0.049193 || O 5.388958 -1.267375 0.217454 || O 5.445281 0.962239 -0.040357 || N -2.973173 -0.357481 -0.275400 || C -3.945917 -1.454460 -0.340531 || C -5.151721 -1.139925 0.544835 || N -5.718645 0.152996 0.156418 || C -4.745541 1.230632 0.331782 || C -3.527666 0.968517 -0.557065 || O 2.907804 -2.478906 0.264000 || C 0.858685 2.690556 -0.466826 || C 0.516233 3.355568 0.866888 || H 3.338961 1.982320 -0.284782 || H 1.630568 3.254792 -0.996728 || H -0.021945 2.633470 -1.107259 || H 0.151937 4.372849 0.688709 || H -0.264848 2.797488 1.389851 || H 1.395422 3.418588 1.516114 || H 0.416409 -3.102333 0.186795 || H -4.281698 -1.572661 -1.381378 || H -3.455483 -2.372890 -0.024562 || H -4.830132 -1.160338 1.602847 || H -5.908918 -1.918234 0.405099 || H -2.754369 1.714500 -0.383716 || H -3.832435 1.015809 -1.613334 || H -5.204940 2.179625 0.035948 || H -4.403655 1.327287 1.379601 || H -6.566842 0.346208 0.680498 || H 6.344745 -1.088976 0.242372 ===================================================================== Piromidic Acid Coordinates: Atom XYZ O -5.059800 -1.341240 0.038130 || O -5.215214 0.879035 -0.208919 || O -2.694922 -2.413913 0.175181 || N 1.082462 0.518690 -0.133940 || N 1.483066 -1.853277 0.132070 || N -1.090381 1.362496 -0.243826 || N 3.221848 -0.342918 -0.042930 || C 1.891600 -0.555453 -0.015614 || C 0.178892 -2.051943 0.150449 || C -0.773415 -1.018801 0.027429 || C -2.208577 -1.264787 0.049363 || C -3.030585 -0.070979 -0.087681 || C -2.435953 1.154251 -0.222290 || C -0.229592 0.277668 -0.115506 || C -4.530292 -0.121902 -0.093356 || C -0.561048 2.739572 -0.346893 || C -0.305483 3.375932 1.019510 || C 4.221526 -1.414043 0.110867 || C 5.532247 -0.638620 0.309603 || C 5.308553 0.656833 -0.489657 || C 3.827982 0.981108 -0.239129 || H 0.440762 2.806429 1.579502 || H 0.070433 4.395544 0.885112 || H -1.224676 3.428375 1.611638 || H -1.295937 3.315123 -0.915402 || H 0.360010 2.689505 -0.927817 || H -3.062273 2.034528 -0.324330 || H -0.171724 -3.074631 0.266186 || H 3.961355 -2.061875 0.950515 || H 4.247400 -2.038319 -0.791648 || H 5.673258 -0.407405 1.371955 || H 6.402930 -1.207541 -0.027034 || H 5.967803 1.473290 -0.182922 || H 5.475138 0.474515 -1.557688 || H 3.689958 1.597335 0.659653 || H 3.348081 1.501801 -1.072157 || H -4.317142 -2.005689 0.117121 ===================================================================== Rosoxacin Coordinates: Atom XYZ O 5.242035 -1.378879 0.144662 || O 5.425606 0.810318 -0.289900 || O 2.854245 -2.393717 0.369189 || N 1.320906 1.356543 -0.362627 || N -6.112436 0.073350 -0.079816 || C 2.655577 1.127168 -0.326935 || C 3.229740 -0.094891 -0.086623 || C 2.392246 -1.250089 0.148386 || C 0.943376 -0.996884 0.107541 || C 0.046743 -2.060988 0.311454 || C -1.320801 -1.861886 0.276235 || C -1.845235 -0.571130 0.040350 || C -0.967488 0.494992 -0.160523 || C 0.427336 0.299837 -0.136610 || C 4.728169 -0.168412 -0.089269 || C 0.852626 2.740429 -0.586780 || C 0.519973 3.483283 0.709104 || C -3.313652 -0.347533 0.003133 || C -3.903035 0.790990 0.573950 || C -5.287613 0.951236 0.506582 || C -5.549131 -1.014460 -0.622706 || C -4.177207 -1.269987 -0.607209 || H 1.652918 3.255733 -1.122305 || H -0.004413 2.709696 -1.263732 || H -0.271411 2.983220 1.273998 || H 1.402422 3.556672 1.351675 || H 0.183713 4.498275 0.474362 || H -1.381302 1.475040 -0.358757 || H -1.995508 -2.692096 0.456879 || H 0.471155 -3.040789 0.502705 || H 3.301859 1.980473 -0.505003 || H 4.491681 -2.023859 0.279546 || H -3.299950 1.531360 1.090409 || H -5.757546 1.825476 0.952048 || H -6.228517 -1.717300 -1.099910 || H -3.789217 -2.162969 -1.086889 ===================================================================== Ciprofloxacin Coordinates: Atom XYZ F -2.091932 -2.801014 -0.463716 || O 2.922081 -2.588096 -0.268487 || C 0.642695 0.252987 0.066432 || O 5.350966 -1.706219 -0.017816 || C -1.697638 -0.477050 -0.043836 || C 3.417598 -0.293404 0.097289 || C 2.914044 0.970877 0.260650 || C 1.093203 -1.075679 -0.101191 || C 2.518820 -1.410552 -0.108143 || C 0.134416 -2.094692 -0.261507 || N -3.069217 -0.219438 -0.059683 || C -3.509318 1.170434 -0.205242 || C -4.978173 1.213064 -0.631090 || N -5.791041 0.497073 0.349571 || C -5.387138 -0.906867 0.436669 || C -3.926625 -0.982871 0.872690 || N 1.592570 1.277940 0.220183 || C -0.735755 0.532716 0.105822 || O 5.660922 0.485644 0.321374 || C 4.907721 -0.456749 0.146327 || C 1.167219 2.647447 0.456109 || C 0.562949 3.452773 -0.669620 || C 1.940797 3.785257 -0.154362 || C -1.201933 -1.795493 -0.243216 || H 0.471375 -3.112772 -0.421663 || H -1.063185 1.547434 0.273085 || H 0.761497 2.800053 1.454426 || H 0.501922 2.973769 -1.641873 || H -0.265491 4.113495 -0.432317 || H 2.781584 3.551872 -0.799122 || H 2.076873 4.672411 0.455484 || H 3.598788 1.792928 0.429790 || H -3.602213 -2.021445 0.895773 || H -3.829305 -0.561232 1.886927 || H -5.498559 -1.441700 -0.523815 || H -6.008211 -1.411836 1.183577 || H -5.059801 0.784591 -1.646968 || H -5.304898 2.257374 -0.674287 || H -2.900120 1.652302 -0.975115 || H -3.392754 1.731658 0.738522 || H 4.562841 -2.308432 -0.147055 || H -6.778190 0.575811 0.124318 ===================================================================== Enoxacin Coordinates: Atom XYZ F -1.956820 -2.840960 -0.020102 || O 3.069322 -2.406089 0.095712 || O 5.558908 1.071637 -0.185670 || O 5.535517 -1.167717 -0.025264 || N 1.481223 1.394969 -0.191410 || N -0.693057 0.550006 -0.093461 || N -2.920874 -0.155596 -0.075447 || N -5.650025 0.629404 0.020856 || C 2.819654 1.193019 -0.177152 || C 3.441345 -0.031367 -0.088973 || C 2.634618 -1.256052 0.008572 || C 1.175457 -0.993199 -0.008287 || C 0.259208 -2.059965 0.041295 || C -1.083128 -1.796306 0.017950 || C -1.573998 -0.457393 -0.028800 || C 0.621308 0.293856 -0.100080 || C 0.946625 2.771428 -0.232646 || C 0.659000 3.338885 1.157826 || C 4.922219 0.027850 -0.105703 || C -3.878497 -0.848409 0.809376 || C -5.287398 -0.772770 0.225691 || C -4.728001 1.277658 -0.910964 || C -3.307734 1.235471 -0.346485 || H 3.435064 2.083749 -0.244726 || H 0.632681 -3.078333 0.069059 || H 1.689750 3.379571 -0.754915 || H 0.038476 2.751622 -0.835537 || H 1.565690 3.362550 1.770804 || H 0.283206 4.363513 1.066585 || H -0.097262 2.740903 1.672437 || H -3.584433 -1.887356 0.934284 || H -3.872035 -0.358439 1.796059 || H -5.314899 -1.361768 -0.709366 || H -5.989398 -1.224291 0.934271 || H -4.724899 0.797637 -1.907284 || H -5.026398 2.323433 -1.039486 || H -2.605080 1.658460 -1.064558 || H -3.255162 1.836001 0.574727 || H -6.608151 0.709874 -0.306247 || H 6.489316 -0.978851 -0.046884 ===================================================================== Nadifloxacin Coordinates: Atom XYZ F -1.517128 -2.972624 0.342442 || O 6.041899 0.753302 -0.223917 || O 5.850115 -1.465912 0.011030 || O 3.463507 -2.487592 0.169307 || O -6.696516 0.583391 -0.327835 || N 1.937688 1.312688 -0.193396 || N -2.640321 -0.394446 -0.018660 || C 3.268528 1.083479 -0.195971 || C 3.843798 -0.157903 -0.080165 || C 3.004728 -1.325447 0.056404 || C 1.557194 -1.067701 0.047225 || C 0.671321 -2.148879 0.165975 || C -0.681424 -1.913724 0.167232 || C -1.244880 -0.625061 0.021603 || C -0.363445 0.467489 -0.101838 || C 1.035773 0.243561 -0.071443 || C 1.462445 2.721419 -0.243529 || C 0.127154 2.766271 -0.989091 || C -0.909524 1.858483 -0.324192 || C 1.416240 3.329932 1.164853 || C 5.340082 -0.236570 -0.106228 || C -3.499886 -1.329305 -0.761156 || C -4.812772 -0.632268 -1.136820 || C -5.524323 -0.109796 0.108965 || C -4.588193 0.793777 0.920879 || C -3.262553 0.085146 1.225047 || H -7.205063 0.865055 0.444246 || H -5.817273 -0.971299 0.732750 || H -3.719237 -2.235296 -0.175306 || H -5.467026 -1.334685 -1.664761 || H -4.614892 0.210013 -1.810112 || H -5.066212 1.089832 1.864341 || H -4.397619 1.705474 0.342126 || H -3.436658 -0.758872 1.917574 || H -2.574248 0.769334 1.727765 || H -1.230483 2.302140 0.628181 || H -1.814849 1.781863 -0.933569 || H -0.230734 3.800261 -1.019935 || H 2.210825 3.260941 -0.832035 || H 3.912448 1.951356 -0.297793 || H 5.095860 -2.116255 0.095267 || H 1.069308 -3.150630 0.281342 || H -2.969564 -1.645078 -1.663462 || H 0.289358 2.448003 -2.025637 || H 0.723465 2.792308 1.818456 || H 2.405876 3.303196 1.630238 || H 1.095688 4.375345 1.107552 ===================================================================== Fleroxacin Coordinates: Atom XYZ F -1.832274 -2.744785 0.510195 || F -0.814124 1.678436 -0.806785 || F 2.420937 3.404806 1.354081 || N 1.996071 1.164738 -0.523365 || N -2.749743 -0.227019 -0.133612 || N -5.565270 0.225056 -0.127432 || C 5.238138 -0.667710 -0.083135 || C 3.753275 -0.450939 -0.117579 || C 2.805393 -1.502327 0.161889 || C 1.390414 -1.120182 0.056743 || C 0.999446 0.200956 -0.279968 || C 3.303248 0.803880 -0.428071 || C 1.721576 2.595881 -0.779561 || C 1.335417 3.372463 0.469495 || C -0.386981 0.449012 -0.386388 || C -1.387135 -0.496875 -0.115386 || C -0.912574 -1.791830 0.222333 || C 0.417170 -2.106212 0.295867 || C -3.630415 -0.996260 -1.026162 || C -5.029987 -1.102598 -0.425987 || C -4.684857 0.934463 0.797919 || C -3.285511 1.094798 0.200626 || C -6.936710 0.161947 0.362849 || O 5.627775 -1.902711 0.245970 || O 6.029919 0.220937 -0.340044 || O 3.145734 -2.669512 0.464995 || H 4.032657 1.583565 -0.615300 || H 0.946986 2.701052 -1.536981 || H 2.642431 3.019509 -1.184133 || H 1.091396 4.405421 0.199537 || H 0.492636 2.923692 1.000667 || H 0.743222 -3.103309 0.568511 || H -3.217575 -1.993719 -1.176059 || H -3.690638 -0.494298 -2.005609 || H -5.691242 -1.593344 -1.148756 || H -4.987564 -1.737597 0.480782 || H -4.608259 0.409295 1.771000 || H -5.102785 1.929838 0.986616 || H -3.343938 1.745488 -0.683991 || H -2.631990 1.568433 0.936654 || H -7.571807 -0.326636 -0.382632 || H -7.318032 1.175344 0.522473 || H -7.027898 -0.396738 1.314126 || H 4.817269 -2.462035 0.406261 ===================================================================== Lomefloxacin Coordinates: Atom XYZ F -1.821106 -2.565037 -0.152123 || F -0.734966 2.030226 0.010651 || O 6.087156 0.393747 -0.045954 || O 5.647667 -1.802273 -0.020578 || O 3.157108 -2.560040 -0.037276 || N 2.070017 1.417912 -0.114900 || N -2.694879 0.053126 -0.186921 || N -5.467846 0.503636 -0.383730 || C 3.367382 1.023512 -0.086356 || C 3.799273 -0.276356 -0.058437 || C 2.834008 -1.348269 -0.055782 || C 1.427091 -0.928999 -0.072827 || C 0.437259 -1.927853 -0.066387 || C -0.886451 -1.583793 -0.099152 || C -1.338993 -0.237879 -0.112415 || C -0.324633 0.731446 -0.080613 || C 1.058403 0.441934 -0.097181 || C -3.609133 -0.458999 0.846298 || C -4.999410 -0.730205 0.259575 || C -5.983582 -1.168618 1.342106 || C -4.574939 0.942983 -1.455645 || C -3.194752 1.249729 -0.871626 || C 1.830005 2.886923 -0.121652 || C 1.633398 3.469240 1.277742 || C 5.279113 -0.518340 -0.041495 || H 4.825707 -2.369924 -0.022222 || H 4.109826 1.814374 -0.092352 || H 0.746647 -2.966661 -0.069312 || H -3.703343 0.284358 1.655691 || H -3.201519 -1.377579 1.268312 || H -4.885328 -1.546464 -0.478508 || H -6.973010 -1.360196 0.911716 || H -6.092155 -0.392609 2.106983 || H -5.648040 -2.093623 1.822544 || H -4.462008 0.186103 -2.253471 || H -4.982451 1.855052 -1.904909 || H -2.505692 1.512608 -1.676969 || H -3.274802 2.105211 -0.185387 || H 0.982830 3.102142 -0.768234 || H 2.712845 3.326159 -0.590996 || H 1.503161 4.553944 1.204251 || H 2.506254 3.273569 1.908437 || H 0.748288 3.054922 1.765846 || H -6.413286 0.378990 -0.735777 ===================================================================== Sweidan Coordinates: Atom XYZ S -2.118538 5.549489 0.064817 || Cl -4.796848 -4.731166 -0.410703 || Cl 8.150415 -0.418063 0.693256 || F -5.323412 -1.837777 -0.681970 || O -2.739644 0.855990 1.559433 || O 0.446933 1.747609 -1.823260 || O 1.829080 1.169975 0.660808 || O 2.779036 -0.070632 -0.983806 || N 0.035093 -3.006298 -0.130109 || N -2.398145 2.975198 0.773945 || N -0.829103 3.418311 -0.927567 || C -1.325852 -2.704118 -0.176547 || C -1.732163 -1.340574 -0.240361 || C -0.756568 -0.256956 -0.219592 || C 0.609095 -0.669255 -0.291797 || C 0.939994 -2.005685 -0.246872 || C -2.274344 -3.746204 -0.210615 || C -3.618123 -3.455511 -0.353396 || C -4.020498 -2.114014 -0.485066 || C -3.109894 -1.089014 -0.437475 || C -1.140141 1.118214 -0.181401 || C -2.145000 1.580054 0.753879 || C -1.766487 3.905986 -0.032628 || C -0.430748 2.066461 -1.010288 || C -3.380106 3.422018 1.793859 || C -2.725346 3.731887 3.139714 || C -0.142638 4.341542 -1.864384 || C 1.143445 4.924981 -1.280087 || C 0.493512 -4.386842 -0.082033 || C 1.672621 -4.748926 0.782294 || C 0.288312 -5.201873 1.171517 || C 1.769149 0.279337 -0.159640 || C 3.941169 0.804537 -0.999175 || C 4.999031 0.390518 0.017321 || C 5.586272 -1.003069 -0.235587 || C 6.638828 -1.436244 0.776729 || H 1.976113 -2.314587 -0.253595 || H -1.965747 -4.779187 -0.141450 || H -3.470299 -0.079056 -0.561206 || H -3.877808 4.302038 1.391677 || H -4.096573 2.608572 1.899936 || H -3.494820 4.048036 3.852692 || H -1.997665 4.542501 3.044109 || H -2.228829 2.845635 3.544373 || H -0.850860 5.131394 -2.108607 || H 0.077378 3.754945 -2.755775 || H 1.617627 5.574318 -2.024516 || H 1.846806 4.129860 -1.018460 || H 0.932481 5.523796 -0.390241 || H 0.394916 -4.897990 -1.037470 || H 2.374133 -5.474433 0.383379 || H 2.124299 -3.972110 1.390696 || H -0.174841 -4.703484 2.017376 || H 0.019070 -6.247060 1.054423 || H 4.317466 0.723654 -2.022219 || H 3.601552 1.825123 -0.816527 || H 4.572076 0.449471 1.025628 || H 5.801141 1.137100 -0.027556 || H 6.012160 -1.056646 -1.245277 || H 4.784906 -1.754297 -0.194900 || H 6.966521 -2.461360 0.597941 || H 6.276210 -1.348692 1.803317 ===================================================================== Hashimoto Coordinates: Atom XYZ F 1.502034 -3.259472 -0.118942 || O -6.098630 0.421139 -0.020112 || O -5.881602 -1.804372 -0.152282 || O -3.486431 -2.812045 -0.171369 || O 5.980661 -1.385994 0.792677 || N -1.999831 1.010156 0.105913 || N 2.594681 -0.638010 -0.072567 || C -3.328247 0.772223 0.068591 || C -3.890252 -0.477022 -0.030550 || C -3.038676 -1.642318 -0.092194 || C -1.594605 -1.371479 -0.065889 || C -0.693822 -2.444188 -0.137705 || C 0.655918 -2.194304 -0.109441 || C 1.205183 -0.891266 -0.047521 || C 0.306635 0.194422 0.019984 || C -1.087533 -0.053492 0.033740 || C -1.530645 2.403173 0.327839 || C -0.230367 2.617650 -0.467249 || C 0.830187 1.611938 -0.000547 || C -1.444584 2.696485 1.832862 || C -5.385277 -0.566677 -0.066983 || C 3.463088 -1.476872 -0.914486 || C 4.752233 -0.709742 -1.230681 || C 5.482353 -0.265171 0.046726 || C 4.526924 0.485898 0.978063 || C 3.229149 -0.292713 1.214904 || C 0.251852 4.078883 -0.408715 || C 1.337737 4.415582 -1.439190 || H -3.980892 1.637750 0.124674 || H -1.076612 -3.457251 -0.186253 || H -2.305099 3.043252 -0.107112 || H -0.474234 2.390690 -1.515492 || H 1.192358 1.908177 0.994364 || H 1.709897 1.634089 -0.650276 || H -0.711972 2.055401 2.331361 || H -1.166678 3.739617 2.006471 || H -2.415927 2.525594 2.306153 || H 2.929876 -1.710282 -1.839834 || H 3.713710 -2.426311 -0.423173 || H 4.517666 0.178277 -1.831203 || H 5.413166 -1.343401 -1.837523 || H 6.320374 0.395481 -0.220998 || H 4.291350 1.457532 0.527233 || H 5.029082 0.670279 1.933905 || H 3.441259 -1.206790 1.791743 || H 2.533227 0.309000 1.804231 || H -0.609141 4.740366 -0.575198 || H 0.623699 4.306507 0.598591 || H 2.252329 3.836569 -1.275503 || H 0.991611 4.212906 -2.459261 || H 1.607191 5.475100 -1.384384 || H -5.118927 -2.450717 -0.176731 || H 6.594937 -1.887487 0.240620 ===================================================================== Ofloxacin Coordinates: Atom XYZ F -1.676548 -2.773133 -0.238036 || O 3.364421 -2.565576 -0.240014 || O 5.793329 -1.652278 -0.175572 || O 6.095200 0.554303 0.062262 || O -0.719706 1.845249 0.422484 || N 2.026217 1.292207 0.192238 || N -2.642543 -0.230839 0.086846 || N -5.474060 0.111684 0.063931 || C 5.345381 -0.402408 -0.033061 || C 3.347527 1.013962 0.141162 || H 4.029623 1.855003 0.218237 || C 3.853741 -0.253897 -0.000139 || C 2.955458 -1.387325 -0.106440 || C 0.566251 -2.096450 -0.134493 || H 0.891288 -3.121274 -0.269611 || C -0.767033 -1.774993 -0.092816 || C -1.267980 -0.455493 0.078926 || C -0.294722 0.554737 0.203897 || C 1.084775 0.261003 0.105171 || C 1.523998 -1.072637 -0.041457 || C 1.555410 2.691708 0.259927 || H 2.302440 3.247431 0.837038 || C 0.250636 2.683599 1.053966 || H 0.428860 2.330680 2.078387 || H -0.191767 3.680522 1.088107 || C 1.412738 3.310117 -1.135267 || H 2.361386 3.261434 -1.676819 || H 1.121155 4.361872 -1.048372 || H 0.651136 2.789087 -1.721485 || C -6.845426 -0.076080 -0.391469 || H -7.271005 0.887948 -0.687837 || H -7.452802 -0.479122 0.425155 || H -6.923103 -0.767579 -1.252925 || C -3.480022 -0.889933 1.097549 || H -3.550015 -0.251516 1.994280 || H -3.027864 -1.838608 1.386857 || C -4.881909 -1.136332 0.544627 || H -4.824165 -1.894859 -0.260579 || H -5.515708 -1.540551 1.342050 || C -4.631182 0.713650 -0.967549 || H -5.090699 1.655479 -1.289149 || H -4.546408 0.056711 -1.856423 || C -3.232985 1.008617 -0.420825 || H -2.603943 1.402359 -1.221448 || H -3.306940 1.774107 0.364849 || H 5.006285 -2.266952 -0.232633 ===================================================================== Pefloxacin Coordinates: Atom XYZ F -1.457254 -2.897261 0.576461 || O 5.836055 -1.192928 -0.155952 || O 5.958915 1.023610 -0.453210 || O 3.493337 -2.274352 0.133770 || N 1.842350 1.479273 -0.258004 || N -2.663339 -0.341536 0.159752 || N -5.451019 0.253052 -0.070660 || C 3.182047 1.280461 -0.312858 || C 3.793773 0.059995 -0.187466 || C 2.993308 -1.129012 0.015555 || C 1.547192 -0.907133 0.067417 || C 0.682136 -1.998509 0.257089 || C -0.675652 -1.812427 0.314160 || C -1.288278 -0.539067 0.157087 || C -0.411413 0.546062 -0.021740 || C 0.982885 0.386296 -0.060083 || C 1.335404 2.862272 -0.351228 || C 1.044146 3.493161 1.012535 || C 5.289341 0.019656 -0.279440 || C -3.622034 -1.402217 -0.164123 || C -4.832500 -0.796467 -0.877738 || C -4.489008 1.314132 0.210532 || C -3.268647 0.746239 0.933569 || C -6.672568 0.766070 -0.677586 || H 5.102381 -1.859700 -0.022209 || H 3.798655 2.159508 -0.469248 || H 1.107190 -2.987487 0.388890 || H -0.849912 1.522421 -0.172179 || H 0.449927 2.865420 -0.991901 || H 2.099500 3.439023 -0.877046 || H 0.293545 2.927058 1.570723 || H 0.672044 4.513603 0.874682 || H 1.953493 3.541117 1.619069 || H -3.957303 -1.924966 0.743624 || H -3.149685 -2.130139 -0.823134 || H -4.515199 -0.410369 -1.867682 || H -5.571006 -1.587443 -1.049490 || H -4.967719 2.064550 0.849956 || H -4.160210 1.821630 -0.719982 || H -2.536603 1.536469 1.103901 || H -3.584170 0.363269 1.918259 || H -7.130533 1.506825 -0.014550 || H -7.385775 -0.052024 -0.817300 || H -6.496531 1.243346 -1.661092 ===================================================================== Sparfloxacin Coordinates: Atom XYZ F 0.792849 1.681344 0.607572 || F 1.520127 -2.767542 -0.889786 || O -6.019825 0.772690 0.800149 || O -5.898663 -1.439008 0.441741 || O -3.517173 -2.388526 -0.487661 || N -2.007535 1.359625 0.292655 || N -1.090119 -3.283008 -0.911470 || N 2.591550 -0.258791 -0.005383 || N 5.336527 0.289297 0.258691 || C -3.321499 1.076056 0.446740 || C -3.887347 -0.160219 0.271726 || C -3.053741 -1.274211 -0.185293 || C -1.606833 -0.986691 -0.246031 || C -1.091931 0.312263 0.048913 || C 0.288425 0.503233 0.130780 || C 1.228696 -0.511616 -0.153337 || C 0.686161 -1.744740 -0.521766 || C -0.685147 -2.035997 -0.552654 || C 3.212855 0.809165 -0.799542 || C 4.423436 1.392001 -0.063071 || C 4.723112 -0.743285 1.101712 || C 3.524458 -1.332401 0.346202 || C 5.750244 -1.823956 1.436751 || C 5.142713 2.437704 -0.913968 || C -1.599548 2.761811 0.326690 || C -1.099557 3.414339 -0.932096 || C -2.450682 3.790909 -0.373096 || C -5.346161 -0.212930 0.522710 || H -3.956935 1.911250 0.712955 || H -2.089424 -3.466308 -0.878813 || H -0.405592 -4.011761 -1.024026 || H 2.481205 1.595955 -0.983997 || H 3.546556 0.408104 -1.772178 || H 4.040890 1.874944 0.856009 || H 4.334809 -0.310012 2.043351 || H 3.892800 -1.862007 -0.545747 || H 3.010259 -2.051608 0.987006 || H 5.309117 -2.598187 2.073455 || H 6.130171 -2.293761 0.523589 || H 6.602156 -1.396561 1.977977 || H 5.501281 1.996850 -1.849979 || H 6.008056 2.845635 -0.379179 || H 4.476234 3.274021 -1.150676 || H -1.127933 3.055207 1.258571 || H -1.091388 2.810862 -1.834723 || H -0.268597 4.106039 -0.840036 || H -2.569944 4.749496 0.122063 || H -3.326489 3.460095 -0.921726 || H 6.175686 0.651550 0.706186 || H -6.843301 -1.313741 0.636345 ===================================================================== Moxifloxacin Coordinates: Atom XYZ F 0.913334 -3.245721 -0.651390 || N -2.252940 1.250816 0.125589 || N 2.213206 -0.753962 -0.208965 || N 5.388819 0.933277 -1.086187 || O -6.289194 -1.360928 0.281849 || O -6.354889 0.849205 0.638091 || O -3.988860 -2.470349 -0.185933 || O 0.577356 1.399345 0.511884 || C -3.591740 1.069870 0.271890 || C -4.225745 -0.143629 0.224289 || C -3.460383 -1.339339 -0.053484 || C -2.010545 -1.150394 -0.142576 || C -1.187804 -2.273391 -0.332399 || C 0.172458 -2.132432 -0.386237 || C 0.840876 -0.892470 -0.182227 || C -0.002202 0.217404 0.093154 || C -1.412799 0.124430 0.010187 || C -5.714031 -0.160704 0.402636 || C -1.769740 2.617599 -0.066530 || C -1.205319 3.018034 -1.398753 || C -2.548834 3.551036 -0.960105 || C 0.919426 1.397781 1.907304 || C 2.884200 0.444209 -0.749864 || C 4.312722 -0.050886 -1.091389 || C 5.754342 1.488658 0.219418 || C 6.139461 0.351429 1.169137 || C 4.978844 -0.644742 1.303966 || C 4.541411 -1.186509 -0.070157 || C 3.172837 -1.873336 -0.051511 || H -5.577234 -2.034305 0.081433 || H -4.183233 1.966186 0.414016 || H -1.648332 -3.245471 -0.466974 || H -1.306338 3.046909 0.814631 || H -1.206607 2.268535 -2.184369 || H -0.338812 3.670902 -1.396319 || H -2.629230 4.585336 -0.640445 || H -3.427086 3.173607 -1.473676 || H 0.025936 1.253232 2.526687 || H 1.357545 2.376106 2.115877 || H 1.647826 0.610795 2.132527 || H 2.916218 1.260402 -0.021762 || H 2.352404 0.817293 -1.632861 || H 4.291043 -0.494318 -2.094639 || H 4.945944 2.083744 0.684903 || H 6.602196 2.164898 0.067333 || H 6.407299 0.761213 2.150045 || H 7.026194 -0.158495 0.771653 || H 4.130341 -0.144441 1.791295 || H 5.258915 -1.482982 1.953283 || H 5.309468 -1.872906 -0.443260 || H 3.096439 -2.589723 -0.875724 || H 2.978457 -2.412345 0.881712 || H 5.227135 1.662495 -1.773535 ===================================================================== Norfloxacin Coordinates: Atom XYZ F -1.953272 -2.753246 -0.030467 || N 1.617460 1.481190 -0.192132 || N -3.004769 -0.170166 -0.138370 || N -5.751063 0.524051 0.107738 || O 5.455037 -1.404665 0.003579 || O 5.709035 0.816208 -0.138120 || O 3.045899 -2.372426 0.062591 || C 2.946158 1.215064 -0.167564 || C 3.485101 -0.042795 -0.084591 || C 2.614035 -1.196240 -0.013499 || C 0.250776 -1.955978 0.015877 || C -1.093483 -1.698858 -0.014425 || C -1.626966 -0.381519 -0.073914 || C -0.694244 0.664781 -0.123432 || C 0.694368 0.426519 -0.121145 || C 1.180127 -0.898829 -0.035169 || C 4.979827 -0.158812 -0.076740 || C 1.188814 2.893500 -0.236645 || C 0.867579 3.474087 1.142602 || C -3.484375 1.150954 -0.552135 || C -4.948984 1.065771 -0.986681 || C -5.305934 -0.823511 0.464647 || C -3.849958 -0.767263 0.918150 || H 4.681479 -2.037686 0.042798 || H 0.618237 -2.975590 0.049973 || H -1.065354 1.678187 -0.140279 || H 1.747068 3.436102 1.792342 || H 0.565030 4.521253 1.039446 || H 0.056829 2.931129 1.635898 || H 2.006270 3.451605 -0.698619 || H 0.336015 2.974282 -0.915174 || H 3.615258 2.067581 -0.220771 || H -3.779654 -0.155111 1.832532 || H -3.494461 -1.770691 1.143754 || H -5.921513 -1.196378 1.289645 || H -5.387300 -1.535682 -0.376290 || H -5.305801 2.072218 -1.229308 || H -5.005846 0.450357 -1.903250 || H -3.395707 1.886976 0.266266 || H -2.881843 1.494216 -1.397995 || H -6.737469 0.526752 -0.133829 ===================================================================== Method RB3LYP basis 6-31+G(d,p) results ===================================================================== Cinoxacin Coordinates: Atom XYZ N -0.781539 1.439872 -0.294614 || N -2.018814 0.973736 -0.242360 ||O -3.945117 -2.005448 0.116047 || O -4.612236 0.113913 -0.152632 || O -1.411784 -2.521780 0.207433 || O 3.743863 -1.674119 0.189170 || O 4.030327 0.605115 -0.101070 || C -3.719227 -0.695873 -0.044450 || C -2.249519 -0.308353 -0.078322 || C -1.185064 -1.297923 0.057439 || C 0.162432 -0.755611 0.004562 || C 1.273588 -1.631351 0.127824 || C 2.518937 -1.071849 0.068705 || C 4.720137 -0.661143 -0.079915 || C 2.699408 0.314751 -0.102384 || C 1.654725 1.196328 -0.220640 || C 0.346401 0.638798 -0.168659 || C -0.711336 2.910308 -0.434139 || C -0.550406 3.625658 0.907942 || H 5.175055 -0.836996 -1.061820 || H 5.464935 -0.650012 0.718228 || H 1.098865 -2.691634 0.264405 || H 1.839246 2.254699 -0.338042 || H 0.098846 3.153046 -1.126567 || H -1.651928 3.191734 -0.907802 || H 0.376051 3.344624 1.417618 || H -0.534328 4.707959 0.744729 || H -1.392914 3.391762 1.564795 || H -3.072232 -2.484333 0.183912 ===================================================================== Nalidixic Acid Coordinates: Atom XYZ C -1.111558 3.288300 0.912896 || C -0.761134 2.652729 -0.432350 || N -0.145739 1.313464 -0.288058 || C 1.202381 1.193333 -0.242712 || C 1.873950 0.007454 -0.072521 || C 1.134299 -1.228007 0.076219 || C -0.326209 -1.085214 0.025853 || C -1.176269 -2.194908 0.150565 || C -2.547780 -2.017136 0.097985 || C -3.065003 -0.716475 -0.080816 || N -2.269663 0.351672 -0.199601 || C -0.942775 0.174560 -0.150511 || C -4.547957 -0.460682 -0.144243 || O 1.682371 -2.343729 0.235210 || C 3.373262 0.055996 -0.053620 || O 3.981855 -1.121812 0.114231 || O 3.991756 1.097599 -0.181371 || H -1.539524 4.282301 0.746754 || H -0.041152 3.266413 -0.979274 || H -1.653080 2.536326 -1.047751 || H 1.776166 2.107778 -0.353209 || H -0.725439 -3.172843 0.285676 || H -3.223723 -2.860367 0.191760 || H -5.120281 -1.388650 -0.076367 || H -4.805538 0.044971 -1.080552 || H -4.853658 0.199919 0.674241 || H 3.286909 -1.833403 0.196762 || H -1.848599 2.684062 1.447848 || H -0.223371 3.401395 1.542694 ===================================================================== Oxolinic Acid Coordinates: Atom XYZ N 0.747761 1.515681 -0.293528 || C 2.004745 1.013375 -0.241807 || C 2.298691 -0.314866 -0.073100 || C 1.229402 -1.277839 0.064336 || C -0.130579 -0.730601 0.007664 || C -1.220478 -1.631185 0.130617 || C -2.484035 -1.111104 0.069375 || C -2.702455 0.263697 -0.104991 || C -1.678395 1.172124 -0.222631 || C -0.354594 0.659729 -0.166974 || O -3.694403 -1.748893 0.197481 || C -4.690377 -0.768831 -0.112770 || O -4.043496 0.520141 -0.102505 || C 0.583090 2.978546 -0.420823 || C 0.335636 3.678163 0.917768 || O 4.643459 0.109144 -0.161494 || C 3.746099 -0.707560 -0.044407 || O 3.980526 -2.011843 0.119515 || O 1.437891 -2.506633 0.219722 || H 2.819391 1.722444 -0.343743 || H -1.014158 -2.685497 0.269701 || H -1.898553 2.223197 -0.344533 || H -5.096360 -0.956499 -1.114784 || H -5.469525 -0.784494 0.651386 || H 1.500195 3.354834 -0.878944 || H -0.222512 3.175786 -1.132569 || H 1.176499 3.517432 1.599057 || H -0.572726 3.315404 1.406129 || H 0.229332 4.755559 0.754915 || H 3.101773 -2.485159 0.192806 ===================================================================== Pipemidic Acid Coordinates: Atom XYZ N -0.805530 0.478885 -0.301672 || C -1.631040 -0.584154 -0.210137 || N -1.227189 -1.875661 -0.042843 || C 0.076528 -2.078579 0.049975 || C 1.037841 -1.055015 -0.019359 || C 0.501843 0.232977 -0.205930 || N 1.373308 1.315799 -0.304179 || C 2.712276 1.100463 -0.203173 || C 3.313426 -0.118848 -0.016851 || C 2.484037 -1.335067 0.094172 || C 4.794834 -0.071882 0.049471 || O 5.388637 -1.267280 0.219074 || O 5.445282 0.962035 -0.040984 || N -2.973206 -0.357736 -0.277003 || C -3.946158 -1.454627 -0.341081 || C -5.150613 -1.140144 0.546148 || N -5.717621 0.152987 0.159037 || C -4.744470 1.230785 0.332027 || C -3.528055 0.968128 -0.558639 || O 2.907725 -2.478958 0.263599 || C 0.858597 2.690762 -0.466813 || C 0.515177 3.356108 0.866439 || H 3.338875 1.982436 -0.283823 || H 1.630826 3.254797 -0.996414 || H -0.021549 2.633447 -1.107912 || H 0.151317 4.373458 0.687713 || H -0.266565 2.798398 1.388839 || H 1.393830 3.419083 1.516440 || H 0.416464 -3.102317 0.186209 || H -4.283480 -1.572242 -1.381478 || H -3.455448 -2.373251 -0.026152 || H -4.827404 -1.161402 1.603698 || H -5.908309 -1.918122 0.407283 || H -2.754512 1.714269 -0.387131 || H -3.834590 1.014477 -1.614419 || H -5.204517 2.179529 0.036411 || H -4.400648 1.328437 1.379181 || H -6.565596 0.346357 0.683277 || H 6.344479 -1.089085 0.243885 ===================================================================== Piromidic Acid Coordinates: Atom XYZ O -5.059530 -1.341703 0.037666 || O -5.215270 0.878683 -0.207821 || O -2.694752 -2.414275 0.173680 || N 1.082523 0.518619 -0.133959 || N 1.483127 -1.853268 0.132566 || N -1.090362 1.362607 -0.243163 || N 3.221932 -0.343055 -0.043664 || C 1.891704 -0.555534 -0.015852 || C 0.178954 -2.051856 0.151184 || C -0.773379 -1.018734 0.027844 || C -2.208501 -1.264993 0.048807 || C -3.030481 -0.071138 -0.087478 || C -2.435894 1.154180 -0.221665 || C -0.229543 0.277734 -0.114998 || C -4.530181 -0.122239 -0.093036 || C -0.561215 2.739735 -0.347423 || C -0.306603 3.377497 1.018480 || C 4.221552 -1.414112 0.111190 || C 5.532219 -0.638607 0.310113 || C 5.308827 0.656873 -0.489178 || C 3.828008 0.980996 -0.239862 || H 0.439589 2.808821 1.579417 || H 0.069087 4.397102 0.883334 || H -1.226121 3.430293 1.610111 || H -1.295842 3.314469 -0.917086 || H 0.360195 2.689159 -0.927757 || H -3.062295 2.034468 -0.323417 || H -0.171728 -3.074478 0.267418 || H 3.961134 -2.061418 0.951167 || H 4.247789 -2.038967 -0.790911 || H 5.673107 -0.407502 1.372517 || H 6.402981 -1.207534 -0.026350 || H 5.967782 1.473328 -0.181797 || H 5.476345 0.474822 -1.557117 || H 3.689051 1.597570 0.658524 || H 3.348835 1.501314 -1.073562 || H -4.316844 -2.006217 0.116103 ===================================================================== Rosoxacin Coordinates: Atom XYZ O 5.241991 -1.378813 0.144573 || O 5.425585 0.810398 -0.289681 || O 2.854348 -2.393606 0.369918 || N 1.320831 1.356704 -0.362136 || N -6.112168 0.073199 -0.079568 || C 2.655497 1.127277 -0.326512 || C 3.229692 -0.094732 -0.085951 || C 2.392293 -1.249994 0.148986 || C 0.943442 -0.996832 0.107861 || C 0.046957 -2.061152 0.311171 || C -1.320647 -1.862276 0.275802 || C -1.845092 -0.571465 0.040463 || C -0.967532 0.494919 -0.159848 || C 0.427327 0.299919 -0.136217 || C 4.728125 -0.168289 -0.088956 || C 0.852477 2.740302 -0.588310 || C 0.518770 3.484604 0.706420 || C -3.313497 -0.347934 0.003503 || C -3.903225 0.788215 0.578581 || C -5.287818 0.948486 0.511310 || C -5.548451 -1.012133 -0.626954 || C -4.176551 -1.267834 -0.611359 || H 1.653062 3.255000 -1.123963 || H -0.004024 2.708538 -1.265950 || H -0.273165 2.985347 1.271258 || H 1.400713 3.558750 1.349626 || H 0.182748 4.499342 0.470225 || H -1.381671 1.474843 -0.358026 || H -1.995373 -2.692578 0.456123 || H 0.471634 -3.040903 0.502225 || H 3.301859 1.980546 -0.504602 || H 4.491728 -2.023839 0.279821 || H -3.300423 1.526247 1.098749 || H -5.758098 1.820675 0.960445 || H -6.227459 -1.712835 -1.107859 || H -3.788158 -2.158760 -1.094573 ===================================================================== Ciprofloxacin Coordinates: Atom XYZ F -2.091530 -2.802123 -0.462740 || O 2.922319 -2.588250 -0.267849 || C 0.642587 0.253128 0.063297 || O 5.350764 -1.706333 -0.015077 || C -1.697615 -0.477565 -0.046279 || C 3.417440 -0.293255 0.096766 || C 2.913742 0.971052 0.259392 || C 1.093300 -1.075698 -0.102656 || C 2.518919 -1.410621 -0.108467 || C 0.134751 -2.095061 -0.261831 || N -3.069346 -0.220416 -0.061915 || C -3.509538 1.169360 -0.208741 || C -4.979369 1.212040 -0.631007 || N -5.789998 0.497457 0.352331 || C -5.386507 -0.906389 0.440634 || C -3.925084 -0.982213 0.873434 || N 1.592311 1.278282 0.217095 || C -0.735909 0.532662 0.101605 || O 5.660702 0.485851 0.321670 || C 4.907519 -0.456623 0.147086 || C 1.166640 2.647073 0.456413 || C 0.562592 3.455191 -0.667486 || C 1.940228 3.786441 -0.151042 || C -1.201680 -1.796108 -0.243992 || H 0.472028 -3.113311 -0.420436 || H -1.063613 1.547573 0.267157 || H 0.760236 2.796816 1.454917 || H 0.501553 2.978659 -1.640982 || H -0.265875 4.115375 -0.428694 || H 2.781381 3.554623 -0.795917 || H 2.076139 4.672106 0.461030 || H 3.598395 1.793105 0.429079 || H -3.600978 -2.020894 0.897364 || H -3.825473 -0.559149 1.886884 || H -5.500303 -1.443009 -0.518634 || H -6.005930 -1.409962 1.189858 || H -5.063591 0.782670 -1.646343 || H -5.305672 2.256471 -0.674533 || H -2.902037 1.649956 -0.980789 || H -3.390539 1.732005 0.733898 || H 4.562721 -2.308616 -0.144797 || H -6.777810 0.576806 0.130324 ===================================================================== Enoxacin Coordinates: Atom XYZ F -1.956389 -2.841175 -0.020396 || O 3.069535 -2.406049 0.095360 || O 5.559022 1.071519 -0.186923 || O 5.535535 -1.167677 -0.024376 || N 1.481307 1.395212 -0.190464 || N -0.692996 0.549969 -0.093076 || N -2.920872 -0.155690 -0.075508 || N -5.649921 0.628771 0.020436 || C 2.819672 1.193162 -0.176788 || C 3.441415 -0.031313 -0.089101 || C 2.634805 -1.255967 0.008611 || C 1.175636 -0.993021 -0.007600 || C 0.259436 -2.059832 0.041466 || C -1.082921 -1.796309 0.017815 || C -1.573985 -0.457459 -0.028692 || C 0.621385 0.293949 -0.099542 || C 0.946607 2.771691 -0.232653 || C 0.657462 3.339475 1.157329 || C 4.922245 0.027853 -0.106031 || C -3.878580 -0.848991 0.808915 || C -5.287387 -0.773315 0.225047 || C -4.728008 1.278022 -0.910584 || C -3.307783 1.235542 -0.346005 || H 3.435237 2.083852 -0.244284 || H 0.632985 -3.078207 0.069220 || H 1.690247 3.379628 -0.754413 || H 0.039141 2.751600 -0.836618 || H 1.563387 3.362601 1.771514 || H 0.282521 4.364361 1.065479 || H -0.099897 2.742072 1.670981 || H -3.584440 -1.887983 0.933350 || H -3.872438 -0.359465 1.795794 || H -5.314666 -1.362489 -0.709974 || H -5.989511 -1.224886 0.933478 || H -4.724584 0.799154 -1.907489 || H -5.026537 2.323883 -1.038085 || H -2.605108 1.658894 -1.063845 || H -3.255346 1.835593 0.575487 || H -6.608193 0.709774 -0.305971 || H 6.489342 -0.978889 -0.046396 ===================================================================== Nadifloxacin Coordinates: Atom XYZ F -1.518393 -2.970670 0.342662 || O 6.042668 0.750942 -0.223283 || O 5.849277 -1.468222 0.010478 || O 3.462387 -2.488445 0.168663 || O -6.698360 0.580289 -0.325177 || N 1.938617 1.312885 -0.192808 || N -2.640415 -0.391893 -0.019964 || C 3.269323 1.082968 -0.195110 || C 3.843932 -0.158732 -0.078953 || C 3.004287 -1.325932 0.056624 || C 1.556891 -1.067317 0.047911 || C 0.670496 -2.148040 0.166541 || C -0.682160 -1.912221 0.167430 || C -1.244974 -0.623358 0.021108 || C -0.362967 0.468682 -0.102458 || C 1.036157 0.244151 -0.071376 || C 1.463966 2.721824 -0.243221 || C 0.129151 2.767265 -0.989613 || C -0.908356 1.859862 -0.325483 || C 1.417355 3.330251 1.165161 || C 5.340153 -0.238430 -0.105749 || C -3.499022 -1.325784 -0.764969 || C -4.812723 -0.629388 -1.138646 || C -5.524769 -0.111885 0.108872 || C -4.589975 0.790746 0.923344 || C -3.263014 0.083620 1.225241 || H -7.206050 0.860810 0.447842 || H -5.815943 -0.975936 0.729991 || H -3.717404 -2.233589 -0.181564 || H -5.466065 -1.331000 -1.668763 || H -4.615951 0.215130 -1.809488 || H -5.068223 1.083333 1.867768 || H -4.401021 1.704524 0.347283 || H -3.435508 -0.762380 1.915761 || H -2.575393 0.767627 1.729210 || H -1.229978 2.303658 0.626618 || H -1.813219 1.783511 -0.935553 || H -0.228245 3.801426 -1.020642 || H 2.212884 3.261040 -0.831319 || H 3.913784 1.950515 -0.296685 || H 5.094602 -2.118137 0.094551 || H 1.067990 -3.149995 0.282072 || H -2.968295 -1.638688 -1.668067 || H 0.291872 2.449091 -2.026116 || H 0.723945 2.792991 1.818397 || H 2.406749 3.303133 1.631062 || H 1.097317 4.375810 1.107712 ===================================================================== Fleroxacin Coordinates: Atom XYZ F -1.831550 -2.745418 0.510803 || F -0.814419 1.678053 -0.806097 || F 2.419592 3.403532 1.354285 || N 1.995829 1.164970 -0.523229 || N -2.749764 -0.227805 -0.131962 || N -5.565170 0.225128 -0.128068 || C 5.238286 -0.666826 -0.083192 || C 3.753371 -0.450296 -0.117082 || C 2.805799 -1.502205 0.161363 || C 1.390732 -1.120230 0.056488 || C 0.999439 0.200930 -0.279740 || C 3.303076 0.804392 -0.427810 || C 1.721123 2.595993 -0.780064 || C 1.334746 3.372704 0.468814 || C -0.387077 0.448687 -0.385700 || C -1.387021 -0.497343 -0.114476 || C -0.912111 -1.792233 0.223016 || C 0.417737 -2.106425 0.295871 || C -3.629974 -0.996424 -1.025613 || C -5.030007 -1.102574 -0.426516 || C -4.685301 0.934408 0.797866 || C -3.285449 1.094282 0.201670 || C -6.937054 0.162458 0.360945 || O 5.628252 -1.901903 0.245200 || O 6.029880 0.222044 -0.339882 || O 3.146370 -2.669505 0.463814 || H 4.032427 1.584238 -0.614724 || H 0.946657 2.700874 -1.537663 || H 2.642013 3.019561 -1.184592 || H 1.092076 4.406024 0.199013 || H 0.491031 2.924837 0.999236 || H 0.744135 -3.103539 0.568136 || H -3.217308 -1.993967 -1.175510 || H -3.689255 -0.494047 -2.004903 || H -5.690802 -1.592928 -1.149974 || H -4.988368 -1.737980 0.480029 || H -4.609631 0.409482 1.771155 || H -5.103055 1.929967 0.986002 || H -3.342952 1.744823 -0.683099 || H -2.632354 1.567952 0.938079 || H -7.571613 -0.326070 -0.385054 || H -7.318320 1.175975 0.520074 || H -7.029464 -0.396053 1.312261 || H 4.817990 -2.461600 0.405338 ===================================================================== Lomefloxacin Coordinates: Atom XYZ F -1.820174 -2.566562 -0.156058 || F -0.735675 2.028816 0.012201 || O 6.086868 0.395123 -0.042550 || O 5.648252 -1.801047 -0.018783 || O 3.158043 -2.559862 -0.037738 || N 2.069430 1.417804 -0.114327 || N -2.695059 0.050948 -0.189119 || N -5.467735 0.504605 -0.380974 || C 3.366894 1.023865 -0.084767 || C 3.799254 -0.275881 -0.057223 || C 2.834470 -1.348204 -0.055866 || C 1.427390 -0.929409 -0.073550 || C 0.437958 -1.928641 -0.068513 || C -0.885902 -1.585076 -0.101955 || C -1.338915 -0.239342 -0.114179 || C -0.324956 0.730300 -0.080922 || C 1.058218 0.441395 -0.097705 || C -3.608138 -0.460481 0.845625 || C -4.999677 -0.729888 0.261182 || C -5.982551 -1.167293 1.345320 || C -4.576208 0.944210 -1.453742 || C -3.194841 1.248980 -0.871565 || C 1.828905 2.886779 -0.124452 || C 1.632328 3.472120 1.273625 || C 5.279181 -0.517276 -0.039207 || H 4.826606 -2.369177 -0.021265 || H 4.109135 1.814953 -0.089828 || H 0.747827 -2.967328 -0.071713 || H -3.700109 0.282717 1.655451 || H -3.200816 -1.379719 1.266551 || H -4.887769 -1.546229 -0.477212 || H -6.972822 -1.358139 0.916518 || H -6.089192 -0.390977 2.110184 || H -5.647088 -2.092516 1.825434 || H -4.465128 0.188171 -2.252684 || H -4.983514 1.857181 -1.901372 || H -2.506854 1.512517 -1.677656 || H -3.273172 2.103608 -0.184092 || H 0.981522 3.100103 -0.771424 || H 2.711448 3.325185 -0.595147 || H 1.501726 4.556623 1.197753 || H 2.505354 3.278193 1.904651 || H 0.747331 3.058676 1.762691 || H -6.414046 0.381708 -0.731257 ===================================================================== Sweidan Coordinates: Atom XYZ S -2.110338 5.552420 0.058709 || Cl -4.808754 -4.720548 -0.407256 || Cl 8.151078 -0.425627 0.693157 || F -5.329103 -1.825351 -0.671176 || O -2.732153 0.862767 1.565702 || O 0.449086 1.743916 -1.824480 || O 1.830934 1.165044 0.659582 || O 2.779476 -0.079345 -0.982900 || N 0.027949 -3.008021 -0.134052 || N -2.389050 2.980307 0.776184 || N -0.822782 3.418103 -0.929336 || C -1.332354 -2.702317 -0.177316 || C -1.735503 -1.337650 -0.237844 || C -0.757153 -0.256574 -0.218096 || C 0.607379 -0.672146 -0.292541 || C 0.935131 -2.009452 -0.250595 || C -2.283460 -3.742005 -0.211368 || C -3.626878 -3.447806 -0.350214 || C -4.026351 -2.105124 -0.478148 || C -3.113095 -1.082445 -0.431234 || C -1.136997 1.119645 -0.179679 || C -2.138507 1.584656 0.757461 || C -1.758941 3.908522 -0.034579 || C -0.426976 2.065416 -1.010776 || C -3.367792 3.430352 1.797834 || C -2.708723 3.742109 3.141106 || C -0.137474 4.338393 -1.869940 || C 1.150586 4.921474 -1.289708 || C 0.482864 -4.389873 -0.091297 || C 1.662591 -4.757955 0.769635 || C 0.277805 -5.208213 1.160085 || C 1.769603 0.273708 -0.160026 || C 3.943021 0.794050 -0.999283 || C 4.999095 0.382363 0.019995 || C 5.584014 -1.013453 -0.225941 || C 6.638795 -1.441643 0.786267 || H 1.970505 -2.320769 -0.259924 || H -1.977332 -4.775896 -0.145077 || H -3.471471 -0.071477 -0.552509 || H -3.865714 4.310031 1.395202 || H -4.084757 2.617843 1.907616 || H -3.475552 4.061127 3.855654 || H -1.979968 4.551302 3.041605 || H -2.212539 2.855881 3.546276 || H -0.845283 5.128515 -2.114424 || H 0.080043 3.749428 -2.760387 || H 1.623762 5.569122 -2.036248 || H 1.853708 4.125978 -1.028523 || H 0.942375 5.521877 -0.400260 || H 0.380942 -4.897716 -1.048149 || H 2.361210 -5.484143 0.366864 || H 2.117763 -3.984376 1.379549 || H -0.182352 -4.711242 2.008432 || H 0.005528 -6.252332 1.040363 || H 4.320494 0.709150 -2.021573 || H 3.604404 1.815692 -0.820648 || H 4.571446 0.446728 1.027674 || H 5.802582 1.127312 -0.027708 || H 6.007147 -1.073847 -1.236422 || H 4.781924 -1.763502 -0.178348 || H 6.964540 -2.468353 0.613071 || H 6.278772 -1.347913 1.813239 ===================================================================== Hashimoto Coordinates: Atom XYZ F 1.502928 -3.258659 -0.119751 || O -6.098801 0.419537 -0.019406 || O -5.880770 -1.805780 -0.152355 || O -3.485591 -2.812501 -0.172906 || O 5.980354 -1.387767 0.791160 || N -2.000016 1.010050 0.106260 || N 2.594914 -0.636732 -0.072852 || C -3.328367 0.771774 0.068744 || C -3.890021 -0.477693 -0.030061 || C -3.038168 -1.642718 -0.092567 || C -1.594190 -1.371542 -0.065387 || C -0.693182 -2.444024 -0.137584 || C 0.656517 -2.193759 -0.109720 || C 1.205436 -0.890595 -0.047794 || C 0.306631 0.194846 0.020154 || C -1.087476 -0.053404 0.034071 || C -1.531175 2.403192 0.328120 || C -0.231028 2.618034 -0.467113 || C 0.829834 1.612507 -0.000662 || C -1.445324 2.696815 1.833088 || C -5.385009 -0.567923 -0.066671 || C 3.463179 -1.474410 -0.916103 || C 4.752524 -0.706977 -1.230669 || C 5.482591 -0.265359 0.047750 || C 4.527404 0.483897 0.980787 || C 3.229175 -0.294550 1.215613 || C 0.250784 4.079414 -0.408620 || C 1.335774 4.416721 -1.439806 || H -3.981318 1.637120 0.124685 || H -1.075771 -3.457181 -0.186285 || H -2.305840 3.042938 -0.106983 || H -0.474949 2.391164 -1.515382 || H 1.192352 1.908865 0.994110 || H 1.709386 1.634836 -0.650583 || H -0.711906 2.056746 2.331735 || H -1.168564 3.740290 2.006423 || H -2.416408 2.525032 2.306591 || H 2.930067 -1.706049 -1.841990 || H 3.713495 -2.424774 -0.426422 || H 4.517925 0.182281 -1.829354 || H 5.413384 -1.339392 -1.838873 || H 6.320796 0.395733 -0.218396 || H 4.292619 1.456903 0.532462 || H 5.029771 0.665412 1.937042 || H 3.440676 -1.209977 1.790527 || H 2.533187 0.306291 1.805800 || H -0.610554 4.740683 -0.574187 || H 0.623353 4.306982 0.598449 || H 2.250386 3.837345 -1.277427 || H 0.988684 4.214987 -2.459764 || H 1.605532 5.476118 -1.384406 || H -5.117847 -2.451860 -0.177501 || H 6.593906 -1.889179 0.238266 ===================================================================== Ofloxacin Coordinates: Atom XYZ F -1.676507 -2.773126 -0.238031 || O 3.364418 -2.565556 -0.240502 || O 5.793292 -1.652219 -0.175568 || O 6.095174 0.554194 0.063344 || O -0.719732 1.845200 0.422535 || N 2.026162 1.292319 0.191898 || N -2.642531 -0.230974 0.086684 || N -5.473993 0.111539 0.063979 || C 5.345320 -0.402428 -0.032526 || C 3.347468 1.014024 0.141003 || H 4.029665 1.855055 0.217717 || C 3.853678 -0.253915 0.000254 || C 2.955477 -1.387329 -0.106646 || C 0.566317 -2.096415 -0.135002 || H 0.891462 -3.121224 -0.270224 || C -0.766984 -1.775001 -0.093037 || C -1.267945 -0.455550 0.079069 || C -0.294700 0.554685 0.204103 || C 1.084785 0.260976 0.105298 || C 1.524020 -1.072601 -0.041799 || C 1.555355 2.691842 0.259598 || H 2.302481 3.247564 0.836573 || C 0.250648 2.683710 1.053781 || H 0.428905 2.330946 2.078264 || H -0.191950 3.680557 1.087917 || C 1.412573 3.310051 -1.135680 || H 2.360869 3.260212 -1.677758 || H 1.122295 4.362170 -1.048854 || H 0.649950 2.789828 -1.721289 || C -6.845421 -0.076227 -0.391156 || H -7.271160 0.887787 -0.687420 || H -7.452631 -0.479335 0.425584 || H -6.923419 -0.767702 -1.252667 || C -3.479918 -0.889607 1.097805 || H -3.549853 -0.250732 1.994205 || H -3.027666 -1.838136 1.387494 || C -4.881793 -1.136313 0.545020 || H -4.823967 -1.895241 -0.259828 || H -5.515519 -1.540235 1.342650 || C -4.631240 0.713557 -0.967549 || H -5.090756 1.655467 -1.288931 || H -4.546586 0.056768 -1.856556 || C -3.232964 1.008535 -0.421022 || H -2.604009 1.402247 -1.221751 || H -3.306684 1.774044 0.364634 || H 5.006385 -2.267009 -0.232986 ===================================================================== Pefloxacin Coordinates: Atom XYZ F -1.457117 -2.897850 0.574332 || O 5.836192 -1.192662 -0.155255 || O 5.958950 1.023890 -0.452108 || O 3.493511 -2.274235 0.134635 || N 1.842351 1.479426 -0.257493 || N -2.663263 -0.341926 0.159180 || N -5.450848 0.252551 -0.070261 || C 3.182036 1.280605 -0.312181 || C 3.793841 0.060200 -0.186271 || C 2.993471 -1.128908 0.016341 || C 1.547306 -0.907077 0.067696 || C 0.682363 -1.998645 0.256439 || C -0.675502 -1.812767 0.313289 || C -1.288129 -0.539426 0.156932 || C -0.411394 0.545884 -0.021434 || C 0.982926 0.386354 -0.059820 || C 1.335080 2.862171 -0.353476 || C 1.042395 3.495188 1.008953 || C 5.289405 0.019909 -0.278423 || C -3.621588 -1.402163 -0.167314 || C -4.831930 -0.794839 -0.879793 || C -4.489251 1.312950 0.214758 || C -3.268991 0.743191 0.936473 || C -6.672234 0.767056 -0.676158 || H 5.102716 -1.859584 -0.021370 || H 3.798718 2.159605 -0.468685 || H 1.107614 -2.987617 0.387804 || H -0.850281 1.522179 -0.171355 || H 0.450219 2.863843 -0.995071 || H 2.099413 3.438234 -0.879687 || H 0.292110 2.929347 1.567844 || H 0.669235 4.514961 0.869008 || H 1.951401 3.545367 1.615856 || H -3.956871 -1.927112 0.739131 || H -3.148950 -2.128530 -0.827891 || H -4.514363 -0.406271 -1.868691 || H -5.570295 -1.585476 -1.053740 || H -4.968565 2.061192 0.856286 || H -4.160130 1.823615 -0.713945 || H -2.537078 1.533029 1.109367 || H -3.584598 0.357100 1.919917 || H -7.130474 1.506011 -0.011275 || H -7.385386 -0.050691 -0.818323 || H -6.496119 1.247053 -1.658388 ===================================================================== Sparfloxacin Coordinates: Atom XYZ F 0.791746 1.681900 0.608419 || F 1.520676 -2.766826 -0.888903 || O -6.019853 0.770760 0.802145 || O -5.897937 -1.440537 0.441601 || O -3.516743 -2.388698 -0.489324 || N -2.008211 1.359876 0.291489 || N -1.089287 -3.282392 -0.912327 || N 2.591390 -0.257717 -0.003131 || N 5.336864 0.288771 0.258328 || C -3.321968 1.075680 0.446351 || C -3.887329 -0.160835 0.271472 || C -3.053618 -1.274412 -0.186360 || C -1.606842 -0.986356 -0.247214 || C -1.092300 0.312628 0.048230 || C 0.287936 0.503698 0.131204 || C 1.228658 -0.510926 -0.152473 || C 0.686485 -1.743981 -0.521417 || C -0.684786 -2.035419 -0.553269 || C 3.212534 0.809951 -0.798020 || C 4.424368 1.391935 -0.063027 || C 4.723726 -0.743522 1.101745 || C 3.524315 -1.331914 0.346975 || C 5.750766 -1.824615 1.435740 || C 5.143755 2.436588 -0.915161 || C -1.600505 2.762070 0.326269 || C -1.101022 3.415473 -0.932285 || C -2.452034 3.791390 -0.372631 || C -5.345946 -0.214291 0.523313 || H -3.957753 1.910507 0.712962 || H -2.088630 -3.465822 -0.880244 || H -0.404575 -4.011135 -1.023992 || H 2.481201 1.597298 -0.981349 || H 3.544718 0.408775 -1.771152 || H 4.043212 1.875791 0.856211 || H 4.336408 -0.310235 2.043818 || H 3.891781 -1.860954 -0.545635 || H 3.010522 -2.051555 0.987659 || H 5.310039 -2.598711 2.072908 || H 6.129476 -2.294516 0.522110 || H 6.603403 -1.397563 1.976101 || H 5.501439 1.994745 -1.851071 || H 6.009670 2.844403 -0.381188 || H 4.477646 3.273175 -1.152062 || H -1.128639 3.055001 1.258175 || H -1.092800 2.812461 -1.835243 || H -0.270163 4.107286 -0.839981 || H -2.571322 4.749618 0.123249 || H -3.328093 3.460727 -0.920963 || H 6.176988 0.650327 0.704535 || H -6.842532 -1.316106 0.636955 ===================================================================== Moxifloxacin Coordinates: Atom XYZ F 0.913363 -3.245887 -0.652113 || N -2.252731 1.250987 0.124626 || N 2.213358 -0.754442 -0.210159 || N 5.390236 0.930861 -1.085637 || O -6.288583 -1.361293 0.283742 || O -6.354374 0.848906 0.639213 || O -3.988540 -2.470523 -0.185257 || O 0.578097 1.399380 0.509852 || C -3.591388 1.069835 0.271825 || C -4.225306 -0.143744 0.224728 || C -3.460106 -1.339443 -0.053241 || C -2.010329 -1.150290 -0.143113 || C -1.187780 -2.273407 -0.332963 || C 0.172480 -2.132533 -0.387299 || C 0.840976 -0.892659 -0.183452 || C -0.001889 0.217391 0.092016 || C -1.412525 0.124604 0.009103 || C -5.713473 -0.160968 0.403736 || C -1.769538 2.617772 -0.067005 || C -1.207206 3.019186 -1.399858 || C -2.549620 3.552476 -0.958361 || C 0.921670 1.398078 1.904985 || C 2.884788 0.442507 -0.753273 || C 4.314160 -0.053098 -1.091123 || C 5.753495 1.489031 0.219306 || C 6.136275 0.353747 1.172326 || C 4.975317 -0.642088 1.306604 || C 4.540994 -1.186742 -0.067354 || C 3.172591 -1.873791 -0.050440 || H -5.576891 -2.034804 0.082963 || H -4.183054 1.966036 0.414053 || H -1.648516 -3.245476 -0.467119 || H -1.304311 3.046030 0.813698 || H -1.210104 2.270536 -2.186283 || H -0.340433 3.671718 -1.398244 || H -2.628832 4.586473 -0.637414 || H -3.429068 3.176140 -1.470666 || H 0.028248 1.257808 2.525451 || H 1.363752 2.375002 2.111777 || H 1.647214 0.608564 2.130464 || H 2.915062 1.260554 -0.027213 || H 2.354610 0.813313 -1.638247 || H 4.294511 -0.498346 -2.093631 || H 4.944617 2.085777 0.681955 || H 6.601982 2.164515 0.067282 || H 6.402120 0.765500 2.152943 || H 7.023740 -0.157077 0.777642 || H 4.125659 -0.140727 1.790839 || H 5.253691 -1.478979 1.958434 || H 5.310115 -1.873522 -0.437551 || H 3.097548 -2.590742 -0.874346 || H 2.976511 -2.412259 0.882741 || H 5.231204 1.658154 -1.775602 ===================================================================== Norfloxacin Coordinates: Atom XYZ F -1.952608 -2.753859 -0.032213 || N 1.617354 1.481340 -0.191298 || N -3.004670 -0.171071 -0.139463 || N -5.750360 0.523871 0.109659 || O 5.455404 -1.403907 0.004494 || O 5.708959 0.817030 -0.136267 || O 3.046383 -2.372257 0.062227 || C 2.946060 1.215388 -0.166454 || C 3.485179 -0.042459 -0.084077 || C 2.614366 -1.196106 -0.013527 || C 0.251273 -1.956151 0.015129 || C -1.093059 -1.699315 -0.015803 || C -1.626769 -0.382105 -0.075081 || C -0.694220 0.664340 -0.123971 || C 0.694438 0.426426 -0.121323 || C 1.180424 -0.898843 -0.035223 || C 4.979917 -0.158147 -0.075562 || C 1.188249 2.893476 -0.237912 || C 0.863807 3.474991 1.140134 || C -3.484321 1.150446 -0.552095 || C -4.949395 1.066146 -0.985119 || C -5.305428 -0.823792 0.465892 || C -3.849007 -0.768069 0.917919 || H 4.682108 -2.037244 0.043175 || H 0.618978 -2.975696 0.049350 || H -1.065580 1.677644 -0.140791 || H 1.742067 3.438528 1.791657 || H 0.560529 4.521791 1.035411 || H 0.052534 2.931814 1.632338 || H 2.006355 3.451507 -0.698794 || H 0.336901 2.973202 -0.918463 || H 3.615135 2.067989 -0.218970 || H -3.777588 -0.155998 1.832259 || H -3.493595 -1.771649 1.143021 || H -5.920238 -1.196474 1.291542 || H -5.387831 -1.536150 -0.374853 || H -5.306036 2.072931 -1.226559 || H -5.007337 0.451605 -1.902250 || H -3.394607 1.885850 0.266749 || H -2.882484 1.494191 -1.398266 || H -6.737169 0.527616 -0.130117 ===================================================================== Method RB3LYP basis 6-311+G(2d,2p) results ===================================================================== Cinoxacin Coordinates: Atom XYZ N -0.778972 1.434091 -0.292778 || N -2.011156 0.966737 -0.238660 || O -3.935361 -2.001157 0.118517 || O -4.597444 0.110991 -0.145009 || O -1.403913 -2.513813 0.204413 || O 3.733326 -1.672579 0.164766 || O 4.017151 0.606344 -0.114408 || C -3.711319 -0.694127 -0.040146 || C -2.242941 -0.308860 -0.075980 || C -1.180771 -1.296421 0.056048 || C 0.162897 -0.754162 0.000912 || C 1.272797 -1.625149 0.119033 || C 2.511791 -1.067730 0.060595 || C 4.714006 -0.651359 -0.037869 || C 2.690453 0.313817 -0.106235 || C 1.649041 1.189651 -0.220660 || C 0.344533 0.634358 -0.170303 || C -0.708330 2.901090 -0.436095 || C -0.561428 3.620369 0.900887 || H 5.237771 -0.826332 -0.978336 || H 5.398218 -0.629390 0.807812 || H 1.100802 -2.682057 0.250583 || H 1.830171 2.244341 -0.336050 || H 0.104894 3.142478 -1.117628 || H -1.639430 3.180721 -0.918666 || H 0.354530 3.338996 1.419272 || H -0.540027 4.697495 0.735370 || H -1.407669 3.392351 1.547158 || H -3.062810 -2.471552 0.183193 ===================================================================== Nalidixic Acid Coordinates: Atom XYZ C -1.099143 3.288345 0.906261 || C -0.753242 2.646607 -0.432675 || N -0.143838 1.307923 -0.285580 || C 1.199185 1.184363 -0.240582 || C 1.867995 0.004341 -0.072232 || C 1.129367 -1.227380 0.076284 || C -0.328553 -1.082135 0.026402 || C -1.177089 -2.186198 0.150070 || C -2.542116 -2.007642 0.097809 || C -3.056657 -0.712182 -0.079665 || N -2.262801 0.350501 -0.197629 || C -0.940653 0.173751 -0.148777 || C -4.536390 -0.457940 -0.142947 || O 1.670624 -2.338064 0.233965 || C 3.364767 0.054808 -0.053606 || O 3.970707 -1.121454 0.112846 || O 3.979608 1.088929 -0.179718 || H -1.522932 4.278517 0.737683 || H -0.035055 3.253414 -0.980127 || H -1.642263 2.533728 -1.044502 || H 1.771887 2.094334 -0.350967 || H -0.730644 -3.161336 0.284129 || H -3.216001 -2.846661 0.190868 || H -5.105859 -1.381869 -0.071838 || H -4.793096 0.042405 -1.076911 || H -4.840009 0.202992 0.669779 || H 3.274388 -1.825025 0.194138 || H -1.833000 2.691461 1.444239 || H -0.213281 3.401357 1.531175 ===================================================================== Oxolinic Acid Coordinates: Atom XYZ N 0.746194 1.508706 -0.290390 || C 1.997844 1.006857 -0.238099 || C 2.292442 -0.314873 -0.071292 || C 1.226522 -1.276394 0.064677 || C -0.130411 -0.729403 0.006547 || C -1.218948 -1.625120 0.124482 || C -2.476276 -1.107182 0.061624 || C -2.693067 0.262081 -0.110878 || C -1.672078 1.164981 -0.224016 || C -0.352680 0.654654 -0.167102 || O -3.682792 -1.748056 0.174539 || C -4.685889 -0.760495 -0.074664 || O -4.029857 0.520886 -0.119136 || C 0.582895 2.968647 -0.420123 || C 0.335489 3.670707 0.912700 || O 4.629261 0.108839 -0.158211 || C 3.738524 -0.702799 -0.042241 || O 3.972997 -2.004322 0.121515 || O 1.431464 -2.498365 0.219107 || H 2.808910 1.713409 -0.339257 || H -1.015596 -2.676135 0.260148 || H -1.888005 2.212444 -0.345428 || H -5.159432 -0.951453 -1.039418 || H -5.409716 -0.762581 0.737247 || H 1.496543 3.341693 -0.876329 || H -0.219065 3.165500 -1.128781 || H 1.172465 3.513171 1.591982 || H -0.568768 3.309500 1.399292 || H 0.228296 4.742952 0.748261 || H 3.096223 -2.471261 0.192815 ===================================================================== Pipemidic Acid Coordinates: Atom XYZ N -0.804039 0.474076 -0.316081 || C -1.628175 -0.584381 -0.229825 || N -1.224810 -1.871327 -0.060487 || C 0.072835 -2.073272 0.038933 || C 1.030266 -1.052935 -0.025263 || C 0.498293 0.230248 -0.213840 || N 1.368390 1.309642 -0.306889 || C 2.702264 1.093875 -0.199707 || C 3.301330 -0.118421 -0.012198 || C 2.473007 -1.332323 0.094412 || C 4.780988 -0.069584 0.061927 || O 5.372897 -1.264218 0.230648 || O 5.426177 0.957742 -0.021411 || N -2.965691 -0.359569 -0.305695 || C -3.941795 -1.450547 -0.348081 || C -5.119924 -1.137164 0.567387 || N -5.694027 0.157353 0.201510 || C -4.713329 1.230230 0.348253 || C -3.523739 0.965060 -0.570425 || O 2.893621 -2.468920 0.264522 || C 0.858692 2.683163 -0.474089 || C 0.510170 3.352100 0.851513 || H 3.326757 1.972222 -0.277036 || H 1.631820 3.242130 -0.997770 || H -0.013529 2.629059 -1.118114 || H 0.150232 4.365095 0.669268 || H -0.270980 2.799918 1.370809 || H 1.382114 3.415368 1.502593 || H 0.412447 -3.092601 0.176589 || H -4.303910 -1.563226 -1.375201 || H -3.449672 -2.368377 -0.050452 || H -4.772333 -1.162998 1.611537 || H -5.879242 -1.909688 0.446060 || H -2.748768 1.706952 -0.419531 || H -3.855829 1.012861 -1.612969 || H -5.175707 2.176602 0.066883 || H -4.344907 1.325958 1.381623 || H -6.517956 0.350663 0.754502 || H 6.323831 -1.084289 0.260646 ===================================================================== Piromidic Acid Coordinates: Atom XYZ O -5.047476 -1.337565 0.035799 || O -5.199857 0.874053 -0.204759 || O -2.682965 -2.406817 0.171707 || N 1.078174 0.515074 -0.131684 || N 1.477454 -1.847389 0.131280 || N -1.088652 1.356578 -0.239887 || N 3.212166 -0.342317 -0.044066 || C 1.885788 -0.554052 -0.015634 || C 0.178905 -2.045798 0.149950 || C -0.769866 -1.016218 0.028125 || C -2.202110 -1.263272 0.048725 || C -3.022318 -0.072364 -0.086609 || C -2.429386 1.146289 -0.218553 || C -0.229444 0.275712 -0.113099 || C -4.519591 -0.120195 -0.092385 || C -0.564116 2.732326 -0.347597 || C -0.306921 3.373912 1.011573 || C 4.211503 -1.409831 0.113296 || C 5.519207 -0.636143 0.310469 || C 5.296669 0.656229 -0.487103 || C 3.818477 0.978601 -0.242768 || H 0.437608 2.810707 1.571084 || H 0.065436 4.389236 0.873372 || H -1.221068 3.427032 1.602843 || H -1.298622 3.301987 -0.913287 || H 0.351093 2.685124 -0.929081 || H -3.053795 2.022681 -0.319687 || H -0.171336 -3.064410 0.264712 || H 3.954947 -2.052813 0.951084 || H 4.240317 -2.034337 -0.782594 || H 5.659811 -0.406058 1.367790 || H 6.385453 -1.202942 -0.024413 || H 5.950740 1.469534 -0.179378 || H 5.466414 0.475608 -1.549616 || H 3.679436 1.596231 0.648421 || H 3.345746 1.494885 -1.075904 || H -4.304589 -1.994627 0.112835 ===================================================================== Rosoxacin Coordinates: Atom XYZ O 5.229157 -1.372577 0.143438 || O 5.407287 0.807930 -0.288449 || O 2.842862 -2.386304 0.368290 || N 1.316262 1.349837 -0.359537 || N -6.090831 0.074088 -0.078448 || C 2.645695 1.119719 -0.323808 || C 3.219507 -0.095759 -0.085706 || C 2.385546 -1.248960 0.148781 || C 0.938969 -0.995524 0.107891 || C 0.044042 -2.054540 0.309756 || C -1.317023 -1.855519 0.272538 || C -1.839393 -0.569502 0.038983 || C -0.964118 0.490960 -0.158203 || C 0.425491 0.296039 -0.134896 || C 4.715722 -0.164786 -0.089254 || C 0.849918 2.731089 -0.586254 || C 0.519980 3.477193 0.703697 || C -3.304697 -0.345920 0.002598 || C -3.891084 0.788085 0.570588 || C -5.269528 0.948565 0.505923 || C -5.531360 -1.009743 -0.620259 || C -4.165536 -1.264224 -0.603872 || H 1.646518 3.241622 -1.122092 || H -0.004802 2.700487 -1.258423 || H -0.266854 2.980564 1.268892 || H 1.399550 3.552926 1.342050 || H 0.184053 4.486912 0.467616 || H -1.373499 1.468579 -0.352949 || H -1.989182 -2.682626 0.449380 || H 0.464310 -3.031305 0.500227 || H 3.288991 1.969908 -0.501311 || H 4.479424 -2.010955 0.277256 || H -3.289999 1.525966 1.083167 || H -5.736009 1.819641 0.950921 || H -6.207583 -1.709989 -1.096158 || H -3.780155 -2.154633 -1.079933 ===================================================================== Ciprofloxacin Coordinates: Atom XYZ F -2.084578 -2.792039 -0.471318 || O 2.909507 -2.580579 -0.265039 || C 0.639512 0.248941 0.064124 || O 5.336717 -1.699779 -0.013537 || C -1.691644 -0.477708 -0.048450 || C 3.405755 -0.294226 0.099073 || C 2.902397 0.963548 0.259430 || C 1.087673 -1.074241 -0.101097 || C 2.510666 -1.409328 -0.106260 || C 0.131618 -2.088342 -0.263200 || N -3.060828 -0.221247 -0.066498 || C -3.498419 1.167358 -0.207513 || C -4.965227 1.214233 -0.623965 || N -5.775747 0.500702 0.357859 || C -5.372374 -0.901553 0.444844 || C -3.913467 -0.979646 0.870264 || N 1.586276 1.271639 0.218140 || C -0.734034 0.527148 0.100842 || O 5.640939 0.483399 0.324074 || C 4.893783 -0.453048 0.149670 || C 1.160920 2.638938 0.449146 || C 0.574797 3.446847 -0.678574 || C 1.942136 3.775175 -0.142714 || C -1.198971 -1.792010 -0.247199 || H 0.466565 -3.102528 -0.422948 || H -1.060638 1.538065 0.263925 || H 0.741435 2.791243 1.435652 || H 0.529213 2.974619 -1.648722 || H -0.251362 4.104712 -0.451575 || H 2.787462 3.543551 -0.772516 || H 2.068335 4.655364 0.469340 || H 3.584875 1.781982 0.426678 || H -3.592653 -2.014257 0.894652 || H -3.809824 -0.559027 1.879039 || H -5.490715 -1.435115 -0.509601 || H -5.986915 -1.403028 1.192481 || H -5.053615 0.789086 -1.635114 || H -5.288108 2.254733 -0.665412 || H -2.894855 1.647638 -0.976009 || H -3.375532 1.725201 0.731597 || H 4.549722 -2.295384 -0.142061 || H -6.758122 0.577004 0.131425 ===================================================================== Enoxacin Coordinates: Atom XYZ F -1.951517 -2.827760 -0.028571 || O 3.056061 -2.396982 0.096071 || O 5.543942 1.062787 -0.180931 || O 5.521630 -1.168470 -0.023057 || N 1.479546 1.389957 -0.188483 || N -0.689908 0.548088 -0.094958 || N -2.912652 -0.156470 -0.080519 || N -5.638556 0.625856 0.027573 || C 2.812675 1.186083 -0.173703 || C 3.431753 -0.032344 -0.087012 || C 2.625494 -1.253583 0.009327 || C 1.169491 -0.989640 -0.008980 || C 0.255510 -2.051610 0.037727 || C -1.080505 -1.789287 0.013173 || C -1.567896 -0.454181 -0.032396 || C 0.620217 0.292789 -0.099477 || C 0.949868 2.765465 -0.234006 || C 0.660351 3.338099 1.149550 || C 4.911265 0.026848 -0.102734 || C -3.861741 -0.838532 0.817251 || C -5.271451 -0.771288 0.246176 || C -4.722698 1.265268 -0.913721 || C -3.302216 1.229279 -0.360817 || H 3.426652 2.072500 -0.240327 || H 0.626427 -3.066322 0.063937 || H 1.692859 3.367553 -0.753366 || H 0.047763 2.748752 -0.837449 || H 1.561837 3.362519 1.761828 || H 0.288193 4.358613 1.054392 || H -0.094334 2.746506 1.663880 || H -3.567062 -1.870974 0.952600 || H -3.848797 -0.340434 1.794311 || H -5.306228 -1.368457 -0.677383 || H -5.964289 -1.214051 0.961855 || H -4.726246 0.778357 -1.900953 || H -5.021477 2.304783 -1.050339 || H -2.609481 1.644854 -1.085652 || H -3.243361 1.837206 0.549153 || H -6.592581 0.697119 -0.299423 || H 6.471001 -0.979566 -0.044035 ===================================================================== Nadifloxacin Coordinates: Atom XYZ F -1.511547 -2.961401 0.342183 || O 6.023938 0.746955 -0.220701 || O 5.835006 -1.463309 0.010738 || O 3.449004 -2.481561 0.166150 || O -6.683067 0.581303 -0.329102 || N 1.933711 1.306136 -0.190870 || N -2.632960 -0.392623 -0.017906 || C 3.259024 1.074731 -0.193010 || C 3.832861 -0.160415 -0.079191 || C 2.996133 -1.325002 0.055545 || C 1.551363 -1.065300 0.047980 || C 0.666922 -2.140425 0.165718 || C -0.679832 -1.907165 0.167016 || C -1.239725 -0.622198 0.022765 || C -0.360875 0.464846 -0.100297 || C 1.033034 0.240917 -0.069889 || C 1.462833 2.713443 -0.246318 || C 0.129956 2.759351 -0.987481 || C -0.903488 1.854086 -0.322457 || C 1.419874 3.329870 1.154266 || C 5.326752 -0.236079 -0.105033 || C -3.492055 -1.329337 -0.753175 || C -4.801881 -0.636588 -1.130781 || C -5.511291 -0.109321 0.109181 || C -4.578292 0.795264 0.915536 || C -3.254051 0.093060 1.220508 || H -7.189733 0.860239 0.438891 || H -5.803690 -0.964310 0.732861 || H -3.711368 -2.228032 -0.165764 || H -5.452993 -1.338658 -1.652857 || H -4.605478 0.198285 -1.806003 || H -5.055381 1.091743 1.853399 || H -4.391331 1.701920 0.336961 || H -3.425125 -0.742336 1.916171 || H -2.569934 0.778571 1.716401 || H -1.221290 2.295542 0.626203 || H -1.805110 1.780065 -0.928716 || H -0.226043 3.788800 -1.018427 || H 2.208197 3.245306 -0.836151 || H 3.901022 1.938666 -0.294078 || H 5.080643 -2.106297 0.092955 || H 1.061242 -3.138976 0.280125 || H -2.965362 -1.649802 -1.650073 || H 0.289061 2.441925 -2.019608 || H 0.723226 2.805872 1.807012 || H 2.403950 3.296312 1.620078 || H 1.111538 4.373650 1.090413 ===================================================================== Fleroxacin Coordinates: Atom XYZ F -1.821340 -2.735053 0.518952 || F -0.811896 1.666339 -0.811936 || F 2.399706 3.389109 1.360262 || N 1.989216 1.160192 -0.523436 || N -2.739948 -0.230387 -0.127730 || N -5.549774 0.225869 -0.133594 || C 5.226183 -0.658755 -0.089115 || C 3.742995 -0.447514 -0.120551 || C 2.799924 -1.496840 0.162714 || C 1.386986 -1.115706 0.059968 || C 0.995950 0.198235 -0.278820 || C 3.291339 0.799953 -0.430006 || C 1.716779 2.590061 -0.774555 || C 1.324021 3.358111 0.471895 || C -0.385802 0.445970 -0.384848 || C -1.379072 -0.497670 -0.112193 || C -0.906638 -1.787099 0.227714 || C 0.417557 -2.097209 0.301224 || C -3.616066 -0.994506 -1.024278 || C -5.015409 -1.099031 -0.434134 || C -4.672706 0.932321 0.793380 || C -3.274438 1.089623 0.203899 || C -6.918388 0.159639 0.356478 || O 5.616713 -1.890224 0.240799 || O 6.010750 0.224582 -0.346927 || O 3.137653 -2.656462 0.466804 || H 4.016676 1.576828 -0.619678 || H 0.951147 2.701241 -1.533417 || H 2.637125 3.013402 -1.168030 || H 1.078079 4.386890 0.206359 || H 0.482106 2.906844 0.992599 || H 0.742319 -3.089592 0.575251 || H -3.206475 -1.988097 -1.174374 || H -3.670288 -0.494062 -1.999421 || H -5.671180 -1.584013 -1.158526 || H -4.979860 -1.734930 0.466148 || H -4.601858 0.409587 1.762459 || H -5.088214 1.923705 0.980382 || H -3.328423 1.738691 -0.676046 || H -2.626125 1.560848 0.939053 || H -7.550951 -0.326035 -0.386174 || H -7.299605 1.167437 0.519603 || H -7.007079 -0.399608 1.301838 || H 4.807695 -2.443091 0.401750 ===================================================================== Lomefloxacin Coordinates: Atom XYZ F -1.811542 -2.559259 -0.152226 || F -0.733937 2.019196 0.008713 || O 6.067493 0.396180 -0.046440 || O 5.635447 -1.791689 -0.021752 || O 3.147461 -2.549938 -0.035679 || N 2.062573 1.411692 -0.111428 || N -2.686014 0.046719 -0.192563 || N -5.454587 0.504873 -0.383342 || C 3.354942 1.018186 -0.083854 || C 3.788100 -0.274512 -0.058223 || C 2.827326 -1.345137 -0.054106 || C 1.422563 -0.927147 -0.071060 || C 0.436396 -1.921978 -0.065678 || C -0.881756 -1.581971 -0.098135 || C -1.332068 -0.240857 -0.113073 || C -0.324386 0.726627 -0.081422 || C 1.054053 0.437448 -0.094891 || C -3.597653 -0.456371 0.842961 || C -4.986912 -0.725039 0.263803 || C -5.965765 -1.156162 1.348250 || C -4.562875 0.936494 -1.456760 || C -3.183805 1.239564 -0.879552 || C 1.824490 2.878370 -0.119576 || C 1.623266 3.461483 1.274500 || C 5.266350 -0.510820 -0.041873 || H 4.815009 -2.353131 -0.022525 || H 4.093348 1.806825 -0.089933 || H 0.744384 -2.956640 -0.068654 || H -3.687569 0.287049 1.646253 || H -3.193707 -1.369613 1.267876 || H -4.877832 -1.540941 -0.467562 || H -6.953769 -1.342221 0.924210 || H -6.066592 -0.381980 2.109290 || H -5.634238 -2.077867 1.827128 || H -4.456021 0.179799 -2.248486 || H -4.966215 1.843934 -1.907327 || H -2.499473 1.496601 -1.684382 || H -3.258919 2.095203 -0.200887 || H 0.984858 3.094916 -0.767510 || H 2.706110 3.314394 -0.583079 || H 1.486809 4.540639 1.200217 || H 2.493123 3.273222 1.903559 || H 0.744918 3.043727 1.761297 || H -6.395524 0.378178 -0.733430 ===================================================================== Sweidan Coordinates: Atom XYZ S -2.174431 5.511429 0.057042 || Cl -4.750538 -4.742601 -0.440719 || Cl 8.140812 -0.361274 0.673644 || F -5.284010 -1.863620 -0.709568 || O -2.734539 0.831295 1.556101 || O 0.445797 1.752717 -1.794952 || O 1.832321 1.157473 0.684966 || O 2.771183 -0.044612 -0.981953 || N 0.056195 -2.997721 -0.113619 || N -2.421095 2.945000 0.770824 || N -0.849909 3.403643 -0.914086 || C -1.301870 -2.703854 -0.171695 || C -1.713669 -1.347978 -0.238567 || C -0.746594 -0.262487 -0.211742 || C 0.616105 -0.666119 -0.278195 || C 0.951547 -1.994796 -0.227118 || C -2.241573 -3.746386 -0.216262 || C -3.578097 -3.463770 -0.369913 || C -3.987186 -2.130271 -0.503403 || C -3.086539 -1.105581 -0.444363 || C -1.137706 1.105939 -0.170925 || C -2.150535 1.556325 0.755208 || C -1.799132 3.876905 -0.032472 || C -0.436215 2.059287 -0.993544 || C -3.416553 3.380866 1.777887 || C -2.782781 3.697144 3.127827 || C -0.173027 4.332386 -1.847657 || C 1.104105 4.926702 -1.265097 || C 0.521381 -4.372473 -0.051057 || C 1.697707 -4.720850 0.814844 || C 0.317892 -5.176487 1.204400 || C 1.771239 0.286360 -0.143796 || C 3.925448 0.837695 -0.988878 || C 4.987649 0.419602 0.014982 || C 5.588616 -0.959134 -0.262746 || C 6.640139 -1.396916 0.740589 || H 1.985342 -2.296019 -0.224243 || H -1.929207 -4.773256 -0.145476 || H -3.449322 -0.101244 -0.568937 || H -3.916069 4.252152 1.372022 || H -4.123980 2.564830 1.875829 || H -3.558824 4.007428 3.828827 || H -2.063053 4.509398 3.039489 || H -2.285633 2.819829 3.538337 || H -0.885309 5.112570 -2.089334 || H 0.051073 3.752950 -2.736927 || H 1.570667 5.578848 -2.004818 || H 1.812671 4.142430 -1.004684 || H 0.887945 5.519639 -0.378262 || H 0.428528 -4.892577 -0.995767 || H 2.399107 -5.442940 0.424948 || H 2.141040 -3.939838 1.413880 || H -0.145863 -4.675993 2.041425 || H 0.056605 -6.218654 1.095300 || H 4.297659 0.775448 -2.009638 || H 3.581289 1.848946 -0.792829 || H 4.564165 0.455460 1.020576 || H 5.777597 1.172708 -0.016807 || H 6.015213 -0.988911 -1.267642 || H 4.798521 -1.716245 -0.239278 || H 6.982683 -2.408740 0.548176 || H 6.282953 -1.326712 1.764576 ===================================================================== Hashimoto Coordinates: Atom XYZ F 1.497251 -3.247242 -0.117482 || O -6.080311 0.414538 -0.017649 || O -5.865981 -1.801598 -0.151188 || O -3.471315 -2.805042 -0.174469 || O 5.973683 -1.379470 0.792606 || N -1.995614 1.003952 0.107520 || N 2.587572 -0.635410 -0.072138 || C -3.318427 0.763520 0.070620 || C -3.878875 -0.479277 -0.030091 || C -3.029534 -1.641200 -0.093762 || C -1.588277 -1.368492 -0.065362 || C -0.688941 -2.435091 -0.137127 || C 0.654791 -2.187013 -0.108897 || C 1.200291 -0.887738 -0.046424 || C 0.304433 0.192436 0.020736 || C -1.084482 -0.055550 0.034448 || C -1.530736 2.396299 0.325501 || C -0.233548 2.610851 -0.466554 || C 0.824454 1.608305 0.000590 || C -1.446359 2.696727 1.825146 || C -5.371535 -0.566182 -0.065402 || C 3.455478 -1.475499 -0.908704 || C 4.741625 -0.711961 -1.226282 || C 5.469425 -0.263781 0.046039 || C 4.517259 0.487860 0.973663 || C 3.220491 -0.284765 1.210941 || C 0.246529 4.068845 -0.410326 || C 1.329913 4.403930 -1.438441 || H -3.969410 1.624766 0.127469 || H -1.068184 -3.444757 -0.186258 || H -2.302455 3.029931 -0.110917 || H -0.475035 2.383141 -1.509905 || H 1.183113 1.902518 0.991836 || H 1.700534 1.633425 -0.645625 || H -0.711975 2.066269 2.324357 || H -1.177468 3.738143 1.993317 || H -2.412022 2.521550 2.297801 || H 2.925349 -1.712776 -1.829127 || H 3.705804 -2.418889 -0.416947 || H 4.509446 0.169560 -1.828420 || H 5.400953 -1.345206 -1.826118 || H 6.301061 0.395392 -0.223632 || H 4.285832 1.455516 0.524132 || H 5.017300 0.671979 1.925102 || H 3.428517 -1.191415 1.791686 || H 2.528669 0.318846 1.794024 || H -0.610779 4.726857 -0.576808 || H 0.615441 4.297360 0.592351 || H 2.239778 3.826250 -1.276035 || H 0.984613 4.202583 -2.453890 || H 1.599663 5.458499 -1.384206 || H -5.103257 -2.440391 -0.176928 || H 6.573099 -1.884555 0.236153 ===================================================================== Ofloxacin Coordinates: Atom XYZ F -1.672278 -2.760626 -0.236693 || O 3.348287 -2.559099 -0.239428 || O 5.777125 -1.650688 -0.175399 || O 6.076955 0.546545 0.061943 || O -0.716684 1.841932 0.418973 || N 2.021981 1.285686 0.189927 || N -2.634649 -0.229320 0.081585 || N -5.460861 0.113841 0.064820 || C 5.331551 -0.402985 -0.032817 || C 3.337677 1.005033 0.139270 || H 4.018275 1.841704 0.215969 || C 3.842210 -0.256729 0.000087 || C 2.945689 -1.386617 -0.106410 || C 0.561438 -2.087913 -0.134253 || H 0.883608 -3.109103 -0.268623 || C -0.765715 -1.768396 -0.091808 || C -1.261972 -0.452220 0.077015 || C -0.293110 0.553968 0.200421 || C 1.081526 0.258961 0.104378 || C 1.517132 -1.069455 -0.042386 || C 1.556000 2.683869 0.263493 || H 2.299379 3.231816 0.843145 || C 0.253114 2.676608 1.051635 || H 0.427702 2.324062 2.071491 || H -0.184570 3.670393 1.087044 || C 1.417786 3.310235 -1.124130 || H 2.362078 3.259803 -1.663783 || H 1.133571 4.358674 -1.032050 || H 0.656984 2.799110 -1.711574 || C -6.829244 -0.082786 -0.387596 || H -7.255721 0.871792 -0.695701 || H -7.433461 -0.476038 0.429852 || H -6.903869 -0.782190 -1.236418 || C -3.467298 -0.874436 1.100997 || H -3.533084 -0.229398 1.987289 || H -3.016666 -1.815598 1.399363 || C -4.868186 -1.125528 0.559494 || H -4.815813 -1.892028 -0.231503 || H -5.496317 -1.516643 1.361338 || C -4.622060 0.702373 -0.974336 || H -5.080384 1.636140 -1.304470 || H -4.541518 0.038169 -1.851820 || C -3.225216 1.001621 -0.438190 || H -2.602420 1.383133 -1.243296 || H -3.296059 1.774739 0.333341 || H 4.990082 -2.257487 -0.231572 ===================================================================== Pefloxacin Coordinates: Atom XYZ F -1.452610 -2.884668 0.575529 || O 5.822058 -1.189985 -0.155280 || O 5.941572 1.017060 -0.453036 || O 3.479656 -2.267958 0.136699 || N 1.839517 1.472728 -0.254961 || N -2.654022 -0.336478 0.151434 || N -5.440163 0.248729 -0.065019 || C 3.173705 1.271837 -0.310112 || C 3.783699 0.057501 -0.185915 || C 2.985523 -1.128344 0.017973 || C 1.542115 -0.905032 0.069794 || C 0.677974 -1.990232 0.258357 || C -0.674002 -1.805430 0.313261 || C -1.281950 -0.535581 0.154899 || C -0.406984 0.543561 -0.020939 || C 0.981676 0.383456 -0.058068 || C 1.335270 2.853391 -0.353333 || C 1.044464 3.489868 1.003435 || C 5.276730 0.020184 -0.279005 || C -3.609542 -1.396907 -0.170608 || C -4.822810 -0.796200 -0.874327 || C -4.481439 1.310080 0.213689 || C -3.257683 0.747785 0.926229 || C -6.660296 0.760081 -0.670089 || H 5.088485 -1.849331 -0.021152 || H 3.788183 2.146946 -0.466888 || H 1.098976 -2.976105 0.390667 || H -0.841071 1.517225 -0.169872 || H 0.453334 2.856009 -0.990779 || H 2.096812 3.424434 -0.879122 || H 0.298224 2.927612 1.562144 || H 0.672171 4.504680 0.861920 || H 1.949980 3.542093 1.607004 || H -3.937312 -1.922752 0.732097 || H -3.140803 -2.117998 -0.831931 || H -4.514325 -0.410084 -1.861408 || H -5.556170 -1.585999 -1.042711 || H -4.957285 2.054251 0.854284 || H -4.161711 1.819215 -0.712996 || H -2.530839 1.537581 1.089782 || H -3.563566 0.367855 1.909689 || H -7.117093 1.497048 -0.009776 || H -7.369711 -0.054863 -0.810811 || H -6.485108 1.236311 -1.648626 ===================================================================== Sparfloxacin Coordinates: Atom XYZ F 0.792244 1.669192 0.617060 || F 1.515320 -2.762173 -0.871560 || O -6.009262 0.768963 0.764021 || O -5.879510 -1.439376 0.439031 || O -3.513250 -2.351218 -0.569973 || N -2.000693 1.351683 0.303209 || N -1.083066 -3.304529 -0.800376 || N 2.583542 -0.258886 -0.008053 || N 5.325484 0.292079 0.236612 || C -3.311164 1.069103 0.447864 || C -3.877522 -0.157027 0.257397 || C -3.047263 -1.263285 -0.212658 || C -1.598918 -0.989192 -0.227355 || C -1.087153 0.305447 0.064305 || C 0.288232 0.497120 0.141901 || C 1.222927 -0.513498 -0.146082 || C 0.683988 -1.746470 -0.500538 || C -0.680868 -2.039191 -0.514373 || C 3.198191 0.803755 -0.808702 || C 4.410098 1.389962 -0.085764 || C 4.716742 -0.732146 1.089603 || C 3.518129 -1.326217 0.346740 || C 5.742081 -1.806827 1.430224 || C 5.119804 2.429832 -0.944490 || C -1.593100 2.750890 0.343585 || C -1.099932 3.411282 -0.908898 || C -2.444424 3.783591 -0.340305 || C -5.335932 -0.210009 0.502393 || H -3.944377 1.899626 0.715468 || H -2.076894 -3.443426 -0.930138 || H -0.405236 -3.964468 -1.131674 || H 2.468034 1.585313 -0.993317 || H 3.525097 0.401106 -1.777512 || H 4.035200 1.875334 0.828861 || H 4.334059 -0.292426 2.024323 || H 3.882005 -1.860417 -0.538250 || H 3.010625 -2.039034 0.991935 || H 5.305829 -2.571348 2.073861 || H 6.115683 -2.284509 0.524199 || H 6.593190 -1.375935 1.960197 || H 5.468534 1.987494 -1.878018 || H 5.986219 2.837716 -0.421212 || H 4.454348 3.261614 -1.178218 || H -1.118137 3.038522 1.269048 || H -1.098701 2.818696 -1.812007 || H -0.273721 4.099744 -0.816246 || H -2.557990 4.733325 0.160820 || H -3.318939 3.458603 -0.883282 || H 6.162977 0.656366 0.674954 || H -6.820069 -1.317163 0.633250 ===================================================================== Moxifloxacin Coordinates: Atom XYZ F 0.914712 -3.229832 -0.655768 || N -2.249184 1.244847 0.121303 || N 2.209411 -0.747385 -0.213232 || N 5.384612 0.939849 -1.069809 || O -6.267676 -1.367314 0.292793 || O -6.333494 0.832515 0.653084 || O -3.966595 -2.467822 -0.184413 || O 0.576357 1.401338 0.498114 || C -3.581788 1.057659 0.272920 || C -4.211251 -0.150692 0.227513 || C -3.446315 -1.341327 -0.052899 || C -2.000052 -1.146956 -0.146980 || C -1.177331 -2.262662 -0.338045 || C 0.176358 -2.121952 -0.392912 || C 0.839937 -0.884782 -0.188384 || C -0.001737 0.220038 0.083256 || C -1.407393 0.123591 0.004743 || C -5.696035 -0.168461 0.413689 || C -1.775681 2.611312 -0.075478 || C -1.223298 3.014278 -1.407464 || C -2.563554 3.538242 -0.960370 || C 0.888713 1.411968 1.898149 || C 2.883541 0.449458 -0.746739 || C 4.309935 -0.042753 -1.084440 || C 5.742367 1.482681 0.241202 || C 6.123596 0.341518 1.180763 || C 4.967073 -0.655309 1.302814 || C 4.533391 -1.183459 -0.073393 || C 3.167303 -1.866687 -0.064942 || H -5.555014 -2.031797 0.090068 || H -4.173910 1.948076 0.414941 || H -1.633274 -3.232170 -0.471539 || H -1.312096 3.044710 0.796877 || H -1.226979 2.269417 -2.189692 || H -0.366881 3.671106 -1.411435 || H -2.645936 4.566674 -0.641480 || H -3.438495 3.156516 -1.464454 || H -0.015544 1.293006 2.498661 || H 1.339464 2.379838 2.104156 || H 1.593488 0.617681 2.148334 || H 2.914882 1.259044 -0.019358 || H 2.360014 0.825112 -1.627263 || H 4.291024 -0.478061 -2.085686 || H 4.934613 2.070293 0.704714 || H 6.586246 2.158514 0.100822 || H 6.385562 0.742041 2.161454 || H 7.009408 -0.161444 0.785772 || H 4.121591 -0.163517 1.792766 || H 5.246313 -1.495522 1.941251 || H 5.296917 -1.865314 -0.448729 || H 3.095158 -2.570834 -0.893258 || H 2.971760 -2.414049 0.856879 || H 5.220014 1.674042 -1.744388 ===================================================================== Norfloxacin Coordinates: Atom XYZ F -1.943948 -2.747349 -0.041629 || N 1.611175 1.473864 -0.190711 || N -2.995287 -0.175036 -0.144669 || N -5.735213 0.526715 0.117846 || O 5.443214 -1.394488 0.008586 || O 5.689606 0.817694 -0.132228 || O 3.036255 -2.363526 0.065110 || C 2.934751 1.208619 -0.164654 || C 3.474524 -0.041996 -0.081966 || C 2.607879 -1.194091 -0.011395 || C 0.249777 -1.951095 0.011826 || C -1.088747 -1.697433 -0.020359 || C -1.619776 -0.384281 -0.078682 || C -0.691680 0.657369 -0.127035 || C 0.691994 0.421142 -0.121684 || C 1.176231 -0.898092 -0.035367 || C 4.967161 -0.151978 -0.072146 || C 1.182579 2.883146 -0.240951 || C 0.859070 3.468655 1.131175 || C -3.472891 1.146667 -0.550416 || C -4.935774 1.068183 -0.976340 || C -5.290094 -0.819684 0.471872 || C -3.835255 -0.768185 0.914743 || H 4.671264 -2.021741 0.046603 || H 0.615312 -2.966822 0.044980 || H -1.060930 1.666629 -0.146938 || H 1.733862 3.436282 1.779766 || H 0.554853 4.510010 1.023902 || H 0.052608 2.927828 1.623453 || H 1.996801 3.437367 -0.701965 || H 0.334080 2.961440 -0.917496 || H 3.600065 2.058615 -0.217460 || H -3.758020 -0.159353 1.824935 || H -3.483357 -1.767976 1.138826 || H -5.898839 -1.190272 1.296609 || H -5.378759 -1.528337 -0.364589 || H -5.288933 2.071755 -1.214379 || H -4.999572 0.458518 -1.890145 || H -3.377754 1.876608 0.265999 || H -2.876201 1.490808 -1.393846 || H -6.716776 0.526864 -0.124339 ===================================================================== Method RB3LYP basis 6-311+G(2d,p) results ===================================================================== Cinoxacin Coordinates: Atom XYZ N -0.779123 1.434675 -0.293319 || N -2.011393 0.967363 -0.238938 || O -3.932867 -2.002085 0.118597 || O -4.597912 0.109463 -0.144482 || O -1.404374 -2.512859 0.204857 || O 3.732559 -1.673321 0.161029 || O 4.016771 0.605491 -0.118935 || C -3.711166 -0.695077 -0.039931 || C -2.242958 -0.308195 -0.076180 || C -1.180713 -1.295250 0.056125 || C 0.162658 -0.753437 0.000939 || C 1.272210 -1.624879 0.118923 || C 2.511274 -1.067873 0.059792 || C 4.714105 -0.650968 -0.030490 || C 2.690134 0.313499 -0.107916 || C 1.649114 1.189692 -0.222658 || C 0.344353 0.635025 -0.170950 || C -0.708791 2.901824 -0.435371 || C -0.561190 3.619458 0.902532 || H 5.251889 -0.827498 -0.964853 || H 5.388418 -0.626167 0.825783 || H 1.099112 -2.683735 0.250743 || H 1.831710 2.246117 -0.339541 || H 0.105315 3.144434 -1.118581 || H -1.642155 3.181958 -0.917735 || H 0.356681 3.337340 1.421161 || H -0.540201 4.698686 0.738008 || H -1.408629 3.390017 1.550003 || H -3.056109 -2.471842 0.183402 ===================================================================== Nalidixic Acid Coordinates: Atom XYZ C -1.097681 3.288154 0.906932 || C -0.753292 2.646979 -0.432700 || N -0.143791 1.308318 -0.286200 || C 1.199177 1.184694 -0.240959 || C 1.867728 0.004648 -0.072239 || C 1.128992 -1.226688 0.076396 || C -0.328548 -1.081670 0.026302 || C -1.176908 -2.185937 0.149678 || C -2.541800 -2.007610 0.096984 || C -3.056342 -0.712055 -0.080418 || N -2.262749 0.350681 -0.198376 || C -0.940560 0.174120 -0.149203 || C -4.536228 -0.458151 -0.141774 || O 1.670797 -2.337384 0.234369 || C 3.364686 0.054057 -0.053508 || O 3.969015 -1.122587 0.113551 || O 3.979937 1.087884 -0.180152 || H -1.522205 4.280257 0.738826 || H -0.034279 3.254832 -0.981922 || H -1.644614 2.533493 -1.044560 || H 1.773721 2.095889 -0.351447 || H -0.728953 -3.162652 0.283918 || H -3.216813 -2.848469 0.189729 || H -5.106026 -1.385735 -0.092914 || H -4.791814 0.064787 -1.065675 || H -4.843325 0.183801 0.687492 || H 3.269016 -1.826940 0.195035 || H -1.832586 2.690155 1.446195 || H -0.209672 3.401032 1.532259 ===================================================================== Oxolinic Acid Coordinates: Atom XYZ N 0.746429 1.508930 -0.291100 || C 1.997918 1.006753 -0.238588 || C 2.292133 -0.314913 -0.071371 || C 1.226033 -1.275858 0.064749 || C -0.130575 -0.728939 0.006483 || C -1.218966 -1.624786 0.124496 || C -2.476240 -1.106879 0.061525 || C -2.692899 0.262299 -0.111364 || C -1.672076 1.165289 -0.224851 || C -0.352619 0.655123 -0.167551 || O -3.682693 -1.747760 0.173523 || C -4.685995 -0.759825 -0.072450 || O -4.029598 0.521041 -0.120598 || C 0.583730 2.969006 -0.419718 || C 0.337724 3.669790 0.914082 || O 4.629096 0.107449 -0.158638 || C 3.738092 -0.703858 -0.042303 || O 3.971141 -2.005297 0.121843 || O 1.431258 -2.497999 0.219478 || H 2.811210 1.713788 -0.339859 || H -1.014850 -2.677782 0.260550 || H -1.889200 2.214578 -0.347100 || H -5.164649 -0.951708 -1.036729 || H -5.408032 -0.760851 0.743752 || H 1.498874 3.342609 -0.877189 || H -0.219956 3.166989 -1.129093 || H 1.176770 3.511160 1.593681 || H -0.567762 3.307971 1.402248 || H 0.230587 4.744156 0.750391 || H 3.090817 -2.472112 0.193344 ===================================================================== Pipemidic Acid Coordinates: Atom XYZ N -0.803996 0.474292 -0.315669 || C -1.628138 -0.584100 -0.229378 || N -1.224778 -1.871054 -0.060185 || C 0.072781 -2.072926 0.039250 || C 1.030243 -1.052684 -0.024937 || C 0.498341 0.230440 -0.213643 || N 1.368619 1.309720 -0.307044 || C 2.702408 1.093620 -0.199872 || C 3.301366 -0.118676 -0.012221 || C 2.472891 -1.332433 0.094707 || C 4.780960 -0.070003 0.061507 || O 5.372581 -1.264599 0.229594 || O 5.426471 0.957261 -0.021622 || N -2.965718 -0.359328 -0.305327 || C -3.941657 -1.450304 -0.347931 || C -5.120558 -1.136972 0.566669 || N -5.694834 0.157251 0.200157 || C -4.714230 1.230021 0.347844 || C -3.523828 0.965161 -0.569999 || O 2.893081 -2.469102 0.265047 || C 0.859103 2.683249 -0.473975 || C 0.511762 3.351871 0.852137 || H 3.328707 1.973131 -0.277313 || H 1.633340 3.243028 -0.999361 || H -0.015271 2.628760 -1.118370 || H 0.151495 4.366908 0.670083 || H -0.270765 2.798866 1.372566 || H 1.385631 3.414759 1.503975 || H 0.413484 -3.094052 0.177105 || H -4.303515 -1.563859 -1.377248 || H -3.448523 -2.369466 -0.048905 || H -4.773285 -1.162556 1.613138 || H -5.881011 -1.911167 0.444445 || H -2.747580 1.708353 -0.417707 || H -3.855430 1.013468 -1.614840 || H -5.177298 2.178168 0.065523 || H -4.346116 1.325834 1.383555 || H -6.520239 0.350901 0.755215 || H 6.325595 -1.083322 0.259519 ===================================================================== Piromidic Acid Coordinates: Atom XYZ O -5.045517 -1.338851 0.035735 || O -5.200152 0.872734 -0.206201 || O -2.683154 -2.406128 0.172078 || N 1.078209 0.515357 -0.131450 || N 1.477246 -1.847173 0.131943 || N -1.088626 1.357026 -0.240162 || N 3.212084 -0.342287 -0.044107 || C 1.885622 -0.553860 -0.015359 || C 0.178786 -2.045352 0.150705 || C -0.769856 -1.015721 0.028569 || C -2.201756 -1.262515 0.048852 || C -3.022042 -0.072044 -0.086910 || C -2.429342 1.146608 -0.219072 || C -0.229420 0.276203 -0.112925 || C -4.519430 -0.121133 -0.093059 || C -0.564054 2.732794 -0.347005 || C -0.308595 3.373601 1.012886 || C 4.211290 -1.409732 0.113137 || C 5.519120 -0.636050 0.310277 || C 5.296552 0.655664 -0.488365 || C 3.818495 0.978379 -0.242955 || H 0.437386 2.809711 1.573542 || H 0.063660 4.391163 0.875335 || H -1.224880 3.425739 1.604564 || H -1.299312 3.303512 -0.914541 || H 0.353562 2.685313 -0.928350 || H -3.055611 2.024104 -0.320599 || H -0.172772 -3.065658 0.265948 || H 3.954037 -2.054072 0.952242 || H 4.240070 -2.035364 -0.784483 || H 5.659727 -0.404784 1.369460 || H 6.386975 -1.204301 -0.024562 || H 5.952091 1.470753 -0.181335 || H 5.465747 0.473749 -1.552851 || H 3.679956 1.597016 0.650175 || H 3.344092 1.495942 -1.076958 || H -4.298764 -1.996373 0.113284 ===================================================================== Rosoxacin Coordinates: Atom XYZ O 5.227253 -1.373588 0.144300 || O 5.407347 0.806622 -0.289457 || O 2.842783 -2.385365 0.369938 || N 1.316197 1.350105 -0.360884 || N -6.090141 0.073645 -0.078436 || C 2.645562 1.119812 -0.324952 || C 3.219084 -0.095513 -0.085831 || C 2.384975 -1.248102 0.149511 || C 0.938707 -0.994864 0.108475 || C 0.044094 -2.053968 0.311126 || C -1.316928 -1.855168 0.273688 || C -1.839224 -0.569334 0.039235 || C -0.964328 0.491200 -0.158786 || C 0.425340 0.296555 -0.135334 || C 4.715390 -0.165650 -0.089382 || C 0.850126 2.731445 -0.587449 || C 0.521009 3.477201 0.702968 || C -3.304372 -0.346043 0.002703 || C -3.891499 0.784008 0.577554 || C -5.269919 0.944417 0.512617 || C -5.529980 -1.006298 -0.626947 || C -4.164141 -1.260600 -0.610727 || H 1.648095 3.242712 -1.124563 || H -0.006252 2.700852 -1.260674 || H -0.266809 2.979709 1.269754 || H 1.402525 3.553081 1.341947 || H 0.184290 4.488763 0.466816 || H -1.375225 1.470167 -0.354928 || H -1.990467 -2.683633 0.451696 || H 0.465877 -3.032168 0.502561 || H 3.290839 1.970885 -0.503184 || H 4.473857 -2.012380 0.278867 || H -3.289702 1.519889 1.096636 || H -5.738078 1.814008 0.963809 || H -6.206842 -1.704803 -1.109210 || H -3.776950 -2.149277 -1.093335 ===================================================================== Ciprofloxacin Coordinates: Atom XYZ F -2.083246 -2.792126 -0.472829 || O 2.910569 -2.579152 -0.266313 || C 0.639708 0.249535 0.064090 || O 5.335836 -1.699475 -0.013199 || C -1.691025 -0.478001 -0.049057 || C 3.405911 -0.293257 0.099623 || C 2.902378 0.964326 0.260439 || C 1.088159 -1.073467 -0.101801 || C 2.511004 -1.407980 -0.106826 || C 0.132682 -2.087941 -0.264510 || N -3.060491 -0.222296 -0.067154 || C -3.498778 1.165546 -0.211914 || C -4.966349 1.210649 -0.626153 || N -5.775089 0.500422 0.359488 || C -5.371190 -0.901418 0.450111 || C -3.911389 -0.978049 0.873096 || N 1.586252 1.272222 0.218914 || C -0.733971 0.527196 0.100953 || O 5.641174 0.483512 0.326010 || C 4.894002 -0.452753 0.150660 || C 1.161585 2.639494 0.450369 || C 0.569448 3.445565 -0.675628 || C 1.939611 3.774660 -0.147973 || C -1.198001 -1.791989 -0.248514 || H 0.469101 -3.103780 -0.425121 || H -1.061423 1.539874 0.265318 ||H 0.746992 2.793493 1.441004 || H 0.517770 2.970668 -1.646567 || H -0.257007 4.105249 -0.444662 || H 2.783257 3.541273 -0.783023 || H 2.069652 4.657704 0.462923 || H 3.586273 1.784009 0.429029 || H -3.590027 -2.014582 0.899382 || H -3.805463 -0.554372 1.882589 || H -5.491769 -1.439090 -0.504134 || H -5.985287 -1.401375 1.202146 || H -5.056741 0.781409 -1.637648 || H -5.290008 2.252980 -0.670382 || H -2.895330 1.644093 -0.984478 || H -3.374337 1.727762 0.726843 || H 4.545438 -2.295560 -0.142864 || H -6.759943 0.575170 0.132601 ===================================================================== Enoxacin Coordinates: Atom XYZ F -1.951042 -2.828028 -0.029003 || O 3.055799 -2.396875 0.096636 || O 5.543934 1.062999 -0.180317 || O 5.521312 -1.168201 -0.024234 || N 1.479443 1.390127 -0.188581 || N -0.690038 0.547965 -0.095741 || N -2.912815 -0.157148 -0.081871 || N -5.638463 0.626970 0.028477 || C 2.812526 1.186121 -0.173579 || C 3.431634 -0.032252 -0.086931 || C 2.625432 -1.253481 0.009531 || C 1.169452 -0.989458 -0.008941 || C 0.255756 -2.051539 0.037658 || C -1.080359 -1.789425 0.012807 || C -1.567761 -0.454462 -0.033120 || C 0.620105 0.292901 -0.099700 || C 0.949731 2.765580 -0.232987 || C 0.660932 3.336788 1.151351 || C 4.911090 0.027001 -0.102825 || C -3.860676 -0.835756 0.819690 || C -5.271483 -0.769557 0.250885 || C -4.723814 1.262485 -0.916571 || C -3.302379 1.227753 -0.365750 || H 3.428183 2.073836 -0.239945 || H 0.627923 -3.068093 0.063963 || H 1.693808 3.369101 -0.753376 || H 0.045601 2.748807 -0.836950 || H 1.564182 3.360272 1.764594 || H 0.288503 4.359413 1.057189 || H -0.095319 2.743929 1.666031 || H -3.566134 -1.870029 0.957627 || H -3.845494 -0.334109 1.797231 || H -5.308482 -1.370852 -0.672328 || H -5.964440 -1.210363 0.970828 || H -4.729392 0.771268 -1.903981 || H -5.022819 2.303728 -1.056429 || H -2.609400 1.641439 -1.094439 || H -3.241556 1.839888 0.543752 || H -6.594883 0.696836 -0.299242 || H 6.472725 -0.977803 -0.045287 ===================================================================== Nadifloxacin Coordinates: Atom XYZ F -1.514993 -2.956207 0.340973 || O 6.025627 0.740811 -0.217923 || O 5.831950 -1.469233 0.014051 || O 3.446318 -2.482855 0.167633 || O -6.687979 0.574280 -0.316401 || N 1.936082 1.306596 -0.191711 || N -2.633060 -0.386031 -0.023749 || C 3.261039 1.073392 -0.192409 || C 3.832903 -0.162586 -0.078135 || C 2.994539 -1.325693 0.056175 || C 1.550308 -1.064414 0.047162 || C 0.664662 -2.138477 0.165182 || C -0.681846 -1.903455 0.164865 || C -1.239696 -0.618000 0.017985 || C -0.359689 0.467903 -0.104255 || C 1.033972 0.242445 -0.072060 || C 1.466893 2.714448 -0.245503 || C 0.134603 2.763129 -0.987655 || C -0.900748 1.857898 -0.325477 || C 1.423761 3.328411 1.156198 || C 5.326831 -0.241124 -0.102593 || C -3.489915 -1.317026 -0.768921 || C -4.803414 -0.625285 -1.135507 || C -5.512322 -0.114983 0.111741 || C -4.581245 0.784559 0.925889 || C -3.253775 0.084077 1.220804 || H -7.189120 0.853074 0.458178 || H -5.799977 -0.979686 0.728161 || H -3.704191 -2.226062 -0.191876 || H -5.454015 -1.325365 -1.665095 || H -4.611788 0.219498 -1.802952 || H -5.058022 1.069206 1.870069 || H -4.398467 1.700067 0.356140 || H -3.420180 -0.760358 1.909920 || H -2.569848 0.768710 1.722822 || H -1.220869 2.298725 0.625109 || H -1.803255 1.785510 -0.934155 || H -0.220698 3.794983 -1.017379 || H 2.214789 3.247384 -0.835046 || H 3.906228 1.937585 -0.292590 || H 5.073137 -2.111877 0.095978 || H 1.058950 -3.139176 0.281184 || H -2.962776 -1.623377 -1.673049 || H 0.294747 2.446866 -2.022162 || H 0.725754 2.802743 1.809354 || H 2.409482 3.293787 1.623052 || H 1.115413 4.374339 1.094012 ===================================================================== Fleroxacin Coordinates: Atom XYZ F -1.819188 -2.736146 0.519718 || F -0.812473 1.665770 -0.811244 || F 2.393202 3.386439 1.363741 || N 1.989076 1.161020 -0.524106 || N -2.739391 -0.231766 -0.126797 || N -5.549339 0.225827 -0.135382 || C 5.226622 -0.657547 -0.090053 || C 3.743337 -0.445965 -0.121123 || C 2.800760 -1.495241 0.162693 || C 1.387919 -1.114975 0.060323 || C 0.996243 0.198733 -0.278710 || C 3.291304 0.801166 -0.431016 || C 1.715892 2.590860 -0.774576 || C 1.320728 3.357784 0.471993 || C -0.385643 0.445567 -0.384790 || C -1.378365 -0.498498 -0.111468 || C -0.905203 -1.787554 0.228690 || C 0.419166 -2.096998 0.301929 || C -3.615026 -0.996373 -1.023185 || C -5.015216 -1.099375 -0.434479 || C -4.672746 0.931844 0.792243 || C -3.273805 1.088337 0.204062 || C -6.917967 0.159775 0.354333 || O 5.616283 -1.888795 0.240464 || O 6.011015 0.225724 -0.348703 || O 3.139641 -2.654713 0.467151 || H 4.018392 1.579028 -0.621305 || H 0.949531 2.702089 -1.535525 || H 2.637846 3.015854 -1.167944 || H 1.076423 4.389089 0.206547 || H 0.475112 2.906364 0.990577 || H 0.745430 -3.091043 0.576561 || H -3.205218 -1.992407 -1.170897 || H -3.667628 -0.496926 -2.001242 || H -5.671392 -1.585476 -1.160805 || H -4.981287 -1.735860 0.467977 || H -4.603192 0.408281 1.763309 || H -5.088368 1.925470 0.978969 || H -3.326189 1.738716 -0.677552 || H -2.624566 1.559747 0.941255 || H -7.551640 -0.327013 -0.389425 || H -7.300091 1.169292 0.517400 || H -7.006879 -0.400184 1.301575 || H 4.803906 -2.442119 0.402100 ===================================================================== Lomefloxacin Coordinates: Atom XYZ F -1.809994 -2.560895 -0.155523 || F -0.734373 2.017777 0.012136 || O 6.067439 0.396914 -0.042370 || O 5.634671 -1.791058 -0.019727 || O 3.149006 -2.549193 -0.037070 || N 2.062155 1.411883 -0.111431 || N -2.685781 0.045222 -0.192908 || N -5.454303 0.507023 -0.380467 || C 3.354625 1.018861 -0.082835 || C 3.788086 -0.273658 -0.056861 || C 2.827762 -1.344408 -0.054750 || C 1.423102 -0.927313 -0.072306 || C 0.437455 -1.922619 -0.068098 || C -0.880836 -1.583151 -0.100711 || C -1.331754 -0.242240 -0.113946 || C -0.324465 0.725633 -0.080910 || C 1.054069 0.437147 -0.095134 || C -3.596990 -0.459586 0.841944 || C -4.987430 -0.724704 0.263693 || C -5.965333 -1.156918 1.348656 || C -4.563018 0.938933 -1.454023 || C -3.183142 1.239553 -0.877389 || C 1.823228 2.878378 -0.123018 || C 1.619797 3.464367 1.269532 || C 5.266440 -0.510240 -0.039245 || H 4.810909 -2.353161 -0.021918 || H 4.094815 1.808598 -0.088198 || H 0.746804 -2.959109 -0.071884 || H -3.684631 0.282273 1.649715 || H -3.193158 -1.376804 1.263489 || H -4.880230 -1.540765 -0.471087 || H -6.955778 -1.342166 0.924911 || H -6.065120 -0.382536 2.112417 || H -5.633354 -2.081302 1.826548 || H -4.457897 0.181888 -2.248520 || H -4.966280 1.849429 -1.903522 || H -2.497570 1.497398 -1.683644 || H -3.256745 2.095763 -0.195991 || H 0.982822 3.093008 -0.773909 || H 2.706722 3.314666 -0.587358 || H 1.485758 4.545637 1.192649 || H 2.489178 3.275153 1.902353 || H 0.737509 3.048928 1.755413 || H -6.397459 0.380752 -0.731614 ===================================================================== Sweidan Coordinates: Atom XYZ S -2.229714 5.493332 0.056883 || Cl -4.708016 -4.779940 -0.450275 || Cl 8.150470 -0.314203 0.664256 || F -5.265176 -1.905746 -0.720956 || O -2.743078 0.807629 1.556062 || O 0.433103 1.761744 -1.789536 || O 1.822279 1.175337 0.691955 || O 2.774602 -0.018635 -0.973222 || N 0.082732 -2.993959 -0.109462 || N -2.448234 2.925098 0.773385 || N -0.881735 3.399267 -0.911671 || C -1.277641 -2.711871 -0.170763 || C -1.700865 -1.359596 -0.238816 || C -0.743170 -0.265803 -0.209564 || C 0.623080 -0.657696 -0.274202 || C 0.969582 -1.983457 -0.221884 || C -2.208266 -3.762498 -0.218031 || C -3.546767 -3.491247 -0.375795 || C -3.966832 -2.161332 -0.510584 || C -3.075117 -1.129005 -0.448770 || C -1.146487 1.098929 -0.168221 || C -2.164878 1.538978 0.756848 || C -1.836212 3.863098 -0.030611 || C -0.453207 2.059331 -0.989661 || C -3.447580 3.350885 1.780962 || C -2.816308 3.671865 3.131028 || C -0.217448 4.333828 -1.848584 || C 1.053167 4.946133 -1.270255 || C 0.560455 -4.364117 -0.044310 || C 1.733688 -4.700812 0.830565 || C 0.355817 -5.170552 1.209481 || C 1.770037 0.304122 -0.137156 || C 3.921795 0.872545 -0.977332 || C 4.991218 0.454155 0.018897 || C 5.599296 -0.918807 -0.271783 || C 6.655892 -1.359396 0.725029 || H 2.007878 -2.276297 -0.217537 || H -1.886558 -4.788705 -0.146119 || H -3.447103 -0.125933 -0.575269 || H -3.956167 4.219240 1.374835 || H -4.148138 2.526287 1.878615 || H -3.596640 3.974160 3.833867 || H -2.103468 4.492843 3.043682 || H -2.309551 2.797527 3.541292 || H -0.941390 5.105525 -2.091840 || H 0.013234 3.753149 -2.737817 || H 1.510730 5.602559 -2.014761 || H 1.773617 4.170562 -1.008329 || H 0.831427 5.540789 -0.383619 || H 0.479745 -4.885423 -0.991895 || H 2.446899 -5.416943 0.445234 || H 2.165365 -3.913810 1.434114 || H -0.120699 -4.674478 2.044755 || H 0.105601 -6.217395 1.097783 || H 4.291019 0.822013 -2.001945 || H 3.570026 1.881026 -0.770312 || H 4.571854 0.480332 1.028770 || H 5.777448 1.214109 -0.011352 || H 6.023974 -0.938048 -1.280011 || H 4.811899 -1.681823 -0.252492 || H 7.004795 -2.369161 0.521855 || H 6.300424 -1.300815 1.752534 ===================================================================== Hashimoto Coordinates: Atom XYZ F 1.501114 -3.243285 -0.115014 || O -6.080854 0.408098 -0.020470 || O -5.862135 -1.807933 -0.152607 || O -3.468036 -2.807103 -0.173540 || O 5.969972 -1.390159 0.786757 || N -1.996922 1.003746 0.107036 || N 2.588260 -0.629595 -0.074230 || C -3.319365 0.761545 0.069736 || C -3.878003 -0.482029 -0.030827 || C -3.027205 -1.642603 -0.093389 || C -1.586505 -1.368383 -0.064788 || C -0.686083 -2.434100 -0.135492 || C 0.657386 -2.184255 -0.107849 || C 1.201013 -0.884186 -0.047528 || C 0.304110 0.194858 0.020021 || C -1.084526 -0.054691 0.034131 || C -1.533829 2.396440 0.326002 || C -0.236298 2.613162 -0.464901 || C 0.822775 1.611194 0.000951 || C -1.451328 2.696001 1.825963 || C -5.370639 -0.571640 -0.067168 || C 3.454364 -1.464458 -0.917776 || C 4.742813 -0.701759 -1.228148 || C 5.471220 -0.267022 0.048513 || C 4.520610 0.480569 0.980881 || C 3.221533 -0.290191 1.211655 || C 0.242269 4.071572 -0.406721 || C 1.325716 4.408833 -1.434075 || H -3.973403 1.623033 0.126274 || H -1.065344 -3.446098 -0.183607 || H -2.307411 3.030590 -0.111593 || H -0.477550 2.386118 -1.510744 || H 1.182866 1.905017 0.994097 || H 1.700275 1.637590 -0.646581 || H -0.714928 2.065734 2.326667 || H -1.184415 3.739755 1.995329 || H -2.418803 2.518348 2.298501 || H 2.922960 -1.691485 -1.842561 || H 3.702103 -2.414833 -0.433801 || H 4.513114 0.187422 -1.823603 || H 5.401263 -1.332832 -1.835034 || H 6.307502 0.392300 -0.215390 || H 4.291819 1.454087 0.537755 || H 5.021331 0.656227 1.935865 || H 3.426890 -1.203002 1.787455 || H 2.529643 0.312791 1.799252 || H -0.617300 4.730095 -0.573160 || H 0.611259 4.299852 0.598189 || H 2.238087 3.831512 -1.271404 || H 0.980839 4.207661 -2.451801 || H 1.594498 5.465621 -1.378733 || H -5.095105 -2.446478 -0.177371 || H 6.568679 -1.894879 0.225234 ===================================================================== Ofloxacin Coordinates: Atom XYZ F -1.670777 -2.761861 -0.237110 || O 3.349572 -2.557983 -0.239556 || O 5.776174 -1.650154 -0.174820 || O 6.076921 0.547122 0.063070 || O -0.717465 1.841157 0.418179 || N 2.021541 1.286070 0.190247 || N -2.634438 -0.230638 0.080760 || N -5.460759 0.114735 0.066142 || C 5.331590 -0.402432 -0.032185 || C 3.337319 1.005835 0.139729 || H 4.019503 1.843794 0.216695 || C 3.842124 -0.255724 0.000295 || C 2.945986 -1.385562 -0.106450 || C 0.562463 -2.088119 -0.134834 || H 0.886114 -3.111069 -0.269451 || C -0.764817 -1.769127 -0.092681 || C -1.261672 -0.453202 0.076362 || C -0.293250 0.553386 0.199933 || C 1.081507 0.258986 0.104293 || C 1.517600 -1.069221 -0.042725 || C 1.554983 2.683961 0.263525 || H 2.299231 3.233322 0.844620 || C 0.251486 2.676416 1.050857 || H 0.425703 2.323615 2.072845 || H -0.187469 3.671804 1.085698 || C 1.417178 3.309796 -1.124382 || H 2.363381 3.259443 -1.664663 || H 1.132235 4.360114 -1.032570 || H 0.655309 2.797599 -1.713065 || C -6.829114 -0.081269 -0.386240 || H -7.256374 0.875165 -0.694239 || H -7.434576 -0.475726 0.432241 || H -6.903912 -0.781340 -1.237081 || C -3.466853 -0.876602 1.099645 || H -3.530874 -0.232472 1.989295 || H -3.016118 -1.820762 1.395597 || C -4.868601 -1.125468 0.559039 || H -4.817888 -1.892616 -0.234302 || H -5.497280 -1.517636 1.362700 || C -4.622125 0.703034 -0.973157 || H -5.080440 1.639276 -1.303044 || H -4.542759 0.038045 -1.852739 || C -3.224712 1.000893 -0.437646 || H -2.600746 1.383060 -1.244247 || H -3.294354 1.775038 0.335863 || H 4.985732 -2.257683 -0.231466 ===================================================================== Pefloxacin Coordinates: Atom XYZ F -1.450441 -2.888052 0.579531 || O 5.819380 -1.188202 -0.162878 || O 5.938584 1.019285 -0.459324 || O 3.480221 -2.266539 0.132109 || N 1.836342 1.473114 -0.252622 || N -2.654586 -0.341688 0.163786 || N -5.437165 0.251998 -0.073683 || C 3.170570 1.273138 -0.310551 || C 3.781490 0.059178 -0.188559 || C 2.984443 -1.127090 0.015482 || C 1.541365 -0.905133 0.070338 || C 0.678670 -1.991464 0.259349 || C -0.673185 -1.807919 0.317361 || C -1.282690 -0.538286 0.162253 || C -0.409093 0.541880 -0.014533 || C 0.979687 0.383050 -0.054925 || C 1.331333 2.853701 -0.347686 || C 1.044890 3.488011 1.011070 || C 5.274484 0.022001 -0.284665 || C -3.610898 -1.399551 -0.163111 || C -4.817279 -0.796232 -0.876723 || C -4.477153 1.310634 0.210669 || C -3.260084 0.745245 0.932564 || C -6.650420 0.766653 -0.689419 || H 5.082830 -1.848888 -0.027538 || H 3.785971 2.149969 -0.467887 || H 1.102138 -2.978871 0.389834 || H -0.845417 1.517057 -0.162035 || H 0.445873 2.856675 -0.983583 || H 2.092308 3.426697 -0.876268 || H 0.299760 2.923611 1.572876 || H 0.670761 4.504606 0.871965 || H 1.954114 3.540216 1.612587 || H -3.947462 -1.923004 0.740284 || H -3.138759 -2.125129 -0.820165 || H -4.499989 -0.412081 -1.864085 || H -5.553219 -1.585568 -1.049254 || H -4.956052 2.058377 0.848310 || H -4.148891 1.818792 -0.716066 || H -2.530733 1.534408 1.101232 || H -3.574721 0.366505 1.915966 || H -7.110402 1.508327 -0.033465 || H -7.363338 -0.047077 -0.834143 || H -6.465209 1.240620 -1.669445 ===================================================================== Sparfloxacin Coordinates: Atom XYZ F 0.790137 1.670095 0.620147 || F 1.515618 -2.759590 -0.874402 || O -6.011456 0.767270 0.758959 || O -5.874868 -1.443564 0.454778 || O -3.513358 -2.350109 -0.572496 || N -2.001467 1.352273 0.303459 || N -1.083473 -3.300551 -0.809662 || N 2.583173 -0.257309 -0.005074 || N 5.326600 0.289976 0.237140 || C -3.311802 1.069140 0.448481 || C -3.877464 -0.157348 0.258584 || C -3.047164 -1.262580 -0.213850 || C -1.599195 -0.987764 -0.229664 || C -1.087776 0.306456 0.063945 || C 0.287402 0.498139 0.143480 || C 1.222596 -0.511897 -0.145112 || C 0.684119 -1.744205 -0.502660 || C -0.680774 -2.036907 -0.518556 || C 3.197714 0.806901 -0.803525 || C 4.411865 1.389467 -0.081176 || C 4.717455 -0.735143 1.088709 || C 3.517386 -1.326164 0.345721 || C 5.741607 -1.812044 1.426148 || C 5.121028 2.430745 -0.938751 || C -1.594948 2.751653 0.341470 || C -1.098109 3.408780 -0.911294 || C -2.444923 3.781400 -0.348797 || C -5.335369 -0.212040 0.505547 || H -3.946639 1.900693 0.717344 || H -2.080547 -3.440944 -0.932981 || H -0.403233 -3.965695 -1.132167 || H 2.466786 1.591644 -0.983267 || H 3.521974 0.406730 -1.776582 || H 4.038465 1.873957 0.837193 || H 4.335544 -0.295741 2.026478 || H 3.880124 -1.859491 -0.542761 || H 3.008660 -2.041419 0.990572 || H 5.304069 -2.578781 2.069609 || H 6.114789 -2.289080 0.517266 || H 6.595233 -1.382858 1.957558 || H 5.469428 1.989380 -1.875131 || H 5.989657 2.838316 -0.414793 || H 4.454442 3.264738 -1.170600 || H -1.122460 3.042643 1.269623 || H -1.092268 2.811972 -1.814171 || H -0.271464 4.099945 -0.817658 || H -2.561548 4.734476 0.149879 || H -3.319035 3.453214 -0.894739 || H 6.166111 0.653795 0.677509 || H -6.818155 -1.321075 0.646920 ===================================================================== Moxifloxacin Coordinates: Atom XYZ F 0.912895 -3.229827 -0.656427 || N -2.248977 1.245544 0.123112 || N 2.208645 -0.748392 -0.207268 || N 5.383577 0.931623 -1.079483 || O -6.267537 -1.365860 0.288620 || O -6.334117 0.833784 0.651468 || O -3.968605 -2.465457 -0.188490 || O 0.575700 1.400237 0.502316 || C -3.581774 1.058982 0.273307 || C -4.211679 -0.149051 0.226486 || C -3.447161 -1.339468 -0.054770 || C -2.000916 -1.146213 -0.147250 || C -1.178871 -2.262297 -0.338648 || C 0.175028 -2.122275 -0.391839 || C 0.838863 -0.885814 -0.184565 || C -0.002309 0.219328 0.086675 || C -1.407862 0.123915 0.006300 || C -5.696784 -0.167125 0.411431 || C -1.774934 2.611675 -0.073668 || C -1.218934 3.013223 -1.404627 || C -2.560592 3.537131 -0.962238 || C 0.889876 1.409475 1.901543 || C 2.882503 0.444629 -0.749087 || C 4.308459 -0.050521 -1.084729 || C 5.745107 1.482999 0.226839 || C 6.126476 0.348046 1.173971 || C 4.968656 -0.645930 1.305685 || C 4.532663 -1.183841 -0.065899 || C 3.166200 -1.866412 -0.050277 || H -5.551504 -2.031127 0.084598 || H -4.175009 1.950984 0.416484 || H -1.636641 -3.233032 -0.474314 || H -1.313231 3.046764 0.801455 || H -1.219464 2.265775 -2.187345 || H -0.361215 3.671852 -1.407109 || H -2.644578 4.567962 -0.644336 || H -3.435704 3.153802 -1.469339 ||H -0.015245 1.290243 2.504211 || H 1.342422 2.378539 2.108222 || H 1.595434 0.612912 2.150477 || H 2.914212 1.260839 -0.025948 || H 2.357221 0.814894 -1.633452 || H 4.287821 -0.494086 -2.084699 || H 4.938092 2.076876 0.688602 || H 6.591531 2.157529 0.079528 || H 6.391560 0.756239 2.152990 || H 7.012367 -0.160244 0.780304 || H 4.122953 -0.148372 1.793890 || H 5.247997 -1.483166 1.951537 || H 5.296822 -1.870211 -0.437777 || H 3.092656 -2.579607 -0.873322 || H 2.971520 -2.406298 0.878667 || H 5.215593 1.663589 -1.759163 ===================================================================== Norfloxacin Coordinates: Atom XYZ F -1.943375 -2.747537 -0.042179 || N 1.611092 1.474279 -0.191139 || N -2.995354 -0.175946 -0.145498 || N -5.734929 0.527801 0.119041 || O 5.441498 -1.395303 0.008967 || O 5.689655 0.816911 -0.131948 || O 3.036402 -2.362900 0.065165 || C 2.934610 1.208916 -0.164792 || C 3.474207 -0.041662 -0.081818 || C 2.607521 -1.193379 -0.011468 || C 0.250114 -1.950991 0.011440 || C -1.088444 -1.697563 -0.020979 || C -1.619594 -0.384550 -0.079300 || C -0.691921 0.657405 -0.127527 || C 0.691868 0.421572 -0.121960 || C 1.176124 -0.897667 -0.035592 || C 4.966936 -0.152569 -0.071801 || C 1.182844 2.883673 -0.240734 || C 0.860469 3.468443 1.132007 || C -3.473403 1.144200 -0.555290 || C -4.937069 1.064636 -0.978560 || C -5.289554 -0.817462 0.476961 || C -3.833827 -0.765106 0.917144 || H 4.665905 -2.023109 0.046809 || H 0.617047 -2.968487 0.044630 || H -1.062319 1.668450 -0.146702 || H 1.737297 3.435672 1.781114 || H 0.555821 4.511783 1.025177 || H 0.052857 2.926721 1.625698 || H 1.998381 3.438811 -0.703003 || H 0.332536 2.962402 -0.918106 || H 3.601886 2.059923 -0.217496 || H -3.754282 -0.152649 1.827183 || H -3.481605 -1.766374 1.143948 || H -5.898014 -1.185406 1.305820 || H -5.380411 -1.530390 -0.358353 || H -5.290725 2.069483 -1.220011 || H -5.003094 0.450508 -1.891710 || H -3.376615 1.878684 0.259699 || H -2.876748 1.485437 -1.402544 || H -6.718937 0.526379 -0.123223 ===================================================================== Method RB3LYP basis 6-311+G(d,p) results ===================================================================== Cinoxacin Coordinates: Atom XYZ N -0.780321 1.434649 -0.296396 || N -2.013229 0.966563 -0.241777 || O -3.946702 -2.001884 0.115517 || O -4.599799 0.113035 -0.152134 || O -1.403179 -2.517950 0.204524 || O 3.741674 -1.665731 0.200584 || O 4.024354 0.608481 -0.089641 || C -3.715825 -0.694652 -0.044673 || C -2.243679 -0.311306 -0.079107 || C -1.179834 -1.301075 0.056007 || C 0.165637 -0.755152 0.003926 || C 1.276590 -1.626774 0.129025 || C 2.518063 -1.067693 0.073113 || C 4.711546 -0.657601 -0.097375 || C 2.696598 0.316911 -0.097311 || C 1.652702 1.193534 -0.217686 || C 0.347236 0.635880 -0.168665 || C -0.711679 2.904791 -0.436003 || C -0.566117 3.620310 0.905645 || H 5.129794 -0.830187 -1.094119 || H 5.481667 -0.652143 0.672869 || H 1.104071 -2.685572 0.266083 || H 1.834822 2.250624 -0.334238 || H 0.103087 3.148924 -1.119410 || H -1.646066 3.183608 -0.919140 || H 0.353972 3.341178 1.423900 || H -0.550295 4.700949 0.743337 || H -1.413411 3.385684 1.553016 || H -3.081007 -2.482191 0.182745 ===================================================================== Nalidixic Acid Coordinates: Atom XYZ C -1.099748 3.288280 0.911829 || C -0.756112 2.650119 -0.431994 || N -0.144143 1.309436 -0.288820 || C 1.201354 1.186015 -0.242650 || C 1.870704 0.003051 -0.072673 || C 1.130646 -1.231176 0.076956 || C -0.329229 -1.083930 0.025615 || C -1.179407 -2.189931 0.150121 || C -2.547265 -2.010683 0.097655 || C -3.061411 -0.712378 -0.080697 || N -2.266121 0.351741 -0.199783 || C -0.942782 0.173677 -0.150539 || C -4.542564 -0.455769 -0.142890 || O 1.671908 -2.341645 0.236199 || C 3.370337 0.055505 -0.054186 || O 3.981465 -1.119036 0.114472 || O 3.982657 1.091538 -0.182148 || H -1.525907 4.281184 0.746320 || H -0.038046 3.259968 -0.982154 || H -1.649138 2.535522 -1.042690 || H 1.775347 2.098359 -0.353289 || H -0.730922 -3.167034 0.285118 || H -3.223238 -2.851455 0.191294 || H -5.114948 -1.382161 -0.083581 || H -4.797887 0.058077 -1.073091 || H -4.846898 0.196612 0.680318 || H 3.293215 -1.829402 0.197199 || H -1.834530 2.687622 1.450122 || H -0.210576 3.400924 1.537197 ===================================================================== Oxolinic Acid Coordinates: Atom XYZ N 0.746092 1.510914 -0.293883 || C 2.000061 1.007420 -0.242231 || C 2.294310 -0.317004 -0.072994 || C 1.226118 -1.280001 0.066072 || C -0.132506 -0.729866 0.009375 || C -1.221691 -1.626994 0.133321 || C -2.481789 -1.108165 0.072860 || C -2.699245 0.264117 -0.102776 || C -1.676260 1.168239 -0.221983 || C -0.355210 0.656621 -0.166076 || O -3.690574 -1.743041 0.205222 || C -4.681178 -0.767855 -0.127539 || O -4.037441 0.520695 -0.097552 || C 0.583293 2.973810 -0.419670 || C 0.337942 3.672665 0.917783 || O 4.632266 0.110378 -0.165287 || C 3.743730 -0.704028 -0.046617 || O 3.984167 -2.005540 0.117847 || O 1.430801 -2.501566 0.221824 || H 2.813377 1.715312 -0.345330 || H -1.017161 -2.679674 0.273842 || H -1.894031 2.217883 -0.345188 || H -5.058694 -0.953592 -1.138948 || H -5.478058 -0.787688 0.614540 || H 1.498910 3.347997 -0.878010 || H -0.221336 3.172586 -1.129200 || H 1.177640 3.511648 1.597564 || H -0.568875 3.311051 1.405697 || H 0.232458 4.748490 0.756003 || H 3.113920 -2.481576 0.192629 ===================================================================== Pipemidic Acid Coordinates: Atom XYZ N -0.805313 0.475917 -0.317662 || C -1.629848 -0.584517 -0.228925 || N -1.227161 -1.873038 -0.059701 || C 0.072497 -2.075493 0.039315 || C 1.032448 -1.053936 -0.025288 || C 0.498480 0.231185 -0.215262 || N 1.370210 1.311841 -0.310012 || C 2.706421 1.095630 -0.201265 || C 3.306219 -0.119450 -0.012342 || C 2.477462 -1.335963 0.096260 || C 4.787606 -0.069191 0.060751 || O 5.378086 -1.264832 0.226856 || O 5.433275 0.959198 -0.021538 || N -2.969555 -0.358999 -0.302992 || C -3.945661 -1.452876 -0.348379 || C -5.127298 -1.138912 0.566674 || N -5.699591 0.156706 0.199052 || C -4.720828 1.231945 0.348099 || C -3.527316 0.967679 -0.570120 || O 2.896060 -2.473183 0.268791 || C 0.858018 2.687362 -0.473661 || C 0.512605 3.353540 0.856751 || H 3.332322 1.976373 -0.278781 || H 1.630725 3.249108 -1.001245 || H -0.018945 2.631373 -1.115887 || H 0.150277 4.369346 0.677229 || H -0.269178 2.798010 1.377499 || H 1.388388 3.416578 1.507593 || H 0.412384 -3.097545 0.177406 || H -4.305970 -1.564988 -1.379365 || H -3.449910 -2.371902 -0.049501 || H -4.780074 -1.164910 1.614396 || H -5.888774 -1.913222 0.443542 || H -2.749114 1.710180 -0.417136 || H -3.857649 1.014625 -1.616384 || H -5.185158 2.180332 0.065162 || H -4.352751 1.328058 1.385070 || H -6.532018 0.350340 0.743627 || H 6.331123 -1.090228 0.257461 ===================================================================== Piromidic Acid Coordinates: Atom XYZ O -5.060504 -1.335321 0.038158 || O -5.203570 0.877190 -0.205994 || O -2.685416 -2.411056 0.173463 || N 1.080558 0.515957 -0.135108 || N 1.481442 -1.849762 0.131455 || N -1.089504 1.357730 -0.244070 || N 3.217361 -0.342190 -0.045142 || C 1.888910 -0.554925 -0.016608 || C 0.181026 -2.048925 0.150167 || C -0.770292 -1.018343 0.027384 || C -2.204455 -1.267837 0.049246 || C -3.026032 -0.074361 -0.087122 || C -2.432524 1.147344 -0.221026 || C -0.228247 0.275391 -0.115688 || C -4.526301 -0.119630 -0.092466 || C -0.562803 2.735543 -0.347540 || C -0.312887 3.374745 1.016614 || C 4.218330 -1.411342 0.110889 || C 5.525671 -0.634856 0.314290 || C 5.303821 0.658101 -0.486248 || C 3.823740 0.981365 -0.241816 || H 0.431738 2.809261 1.579293 || H 0.060432 4.393367 0.881957 || H -1.232262 3.426404 1.605372 || H -1.295289 3.307660 -0.919168 || H 0.358649 2.686295 -0.924273 || H -3.058326 2.026119 -0.322202 || H -0.169878 -3.070064 0.266060 || H 3.957725 -2.059578 0.947209 || H 4.248834 -2.033238 -0.790632 || H 5.660947 -0.402919 1.375130 || H 6.397143 -1.201732 -0.016805 || H 5.960285 1.473766 -0.179089 || H 5.473920 0.474937 -1.551469 || H 3.682897 1.598076 0.653595 || H 3.348495 1.499846 -1.076113 || H -4.326121 -2.000472 0.115725 ===================================================================== Rosoxacin Coordinates: Atom XYZ O 5.241895 -1.371322 0.143943 || O 5.412691 0.809342 -0.293588 || O 2.845432 -2.388752 0.374019 || N 1.318249 1.351845 -0.362965 || N -6.099727 0.074210 -0.079930 || C 2.650296 1.120980 -0.327054 || C 3.224139 -0.096987 -0.085650 || C 2.388111 -1.251855 0.151931 || C 0.939722 -0.996292 0.109701 || C 0.044045 -2.057474 0.313841 || C -1.319912 -1.858613 0.276743 || C -1.842481 -0.570791 0.040023 || C -0.966574 0.492282 -0.159929 || C 0.425401 0.297136 -0.135616 || C 4.723325 -0.164910 -0.090999 || C 0.851358 2.735749 -0.588291 || C 0.519802 3.480219 0.704915 || C -3.309359 -0.347047 0.002754 || C -3.898075 0.780381 0.587711 || C -5.279240 0.940965 0.520615 || C -5.537689 -1.002591 -0.637043 || C -4.169250 -1.258416 -0.621412 || H 1.650682 3.248092 -1.124287 || H -0.004445 2.705284 -1.263797 || H -0.269550 2.981505 1.270241 || H 1.401126 3.555691 1.345789 || H 0.183120 4.492967 0.469377 || H -1.378325 1.471248 -0.358266 || H -1.994247 -2.686947 0.456335 || H 0.467118 -3.035631 0.506600 || H 3.295391 1.972802 -0.506660 || H 4.499608 -2.016545 0.281008 || H -3.296792 1.511687 1.115117 || H -5.749456 1.806899 0.978159 || H -6.214975 -1.696786 -1.126276 || H -3.780787 -2.143207 -1.111502 ===================================================================== Ciprofloxacin Coordinates: Atom XYZ F -2.091194 -2.792371 -0.464620 || O 2.910695 -2.584308 -0.272125 || C 0.641237 0.251689 0.066729 || O 5.349560 -1.702988 -0.017792 || C -1.694735 -0.475110 -0.040268 || C 3.412016 -0.297111 0.096120 || C 2.910123 0.963777 0.260205 || C 1.088870 -1.074119 -0.101238 || C 2.513145 -1.413056 -0.110429 || C 0.130411 -2.089496 -0.261869 || N -3.064169 -0.216347 -0.053028 || C -3.504966 1.171836 -0.203322 || C -4.970660 1.211685 -0.634295 || N -5.786313 0.495716 0.342411 || C -5.380852 -0.906243 0.436004 || C -3.923322 -0.979377 0.876466 || N 1.591636 1.274186 0.219839 || C -0.734082 0.531265 0.108452 || O 5.649100 0.481132 0.322533 || C 4.902912 -0.456523 0.146693 || C 1.170001 2.644413 0.455618 || C 0.567982 3.450640 -0.668443 || C 1.945718 3.778443 -0.154526 || C -1.202293 -1.791515 -0.242014 || H 0.465917 -3.106038 -0.424152 || H -1.060291 1.544521 0.276364 || H 0.766286 2.799590 1.451635 || H 0.506198 2.972549 -1.638255 || H -0.255956 4.112821 -0.431122 || H 2.782881 3.541645 -0.798475 || H 2.084499 4.663346 0.453497 || H 3.594713 1.783797 0.429243 || H -3.598751 -2.015712 0.904015 || H -3.830392 -0.556209 1.888427 || H -5.488515 -1.443445 -0.521340 || H -6.002700 -1.409144 1.180944 || H -5.047700 0.782693 -1.648244 || H -5.298355 2.253615 -0.680636 || H -2.894338 1.652525 -0.970113 || H -3.392667 1.734071 0.738118 || H 4.568871 -2.305151 -0.148101 || H -6.770905 0.573101 0.115004 ===================================================================== Enoxacin Coordinates: Atom XYZ F -1.956779 -2.830244 -0.017540 || O 3.057989 -2.402418 0.098020 || O 5.551250 1.062216 -0.193237 || O 5.526552 -1.170427 -0.031916 || N 1.481443 1.392012 -0.189383 || N -0.690695 0.550786 -0.089701 || N -2.915820 -0.150342 -0.067134 || N -5.646067 0.623434 0.006638 || C 2.817160 1.186918 -0.176617 || C 3.436682 -0.034459 -0.090537 || C 2.629657 -1.258040 0.009801 || C 1.171400 -0.990707 -0.006309 || C 0.254857 -2.053784 0.042806 || C -1.083612 -1.790147 0.021294 || C -1.570966 -0.452523 -0.023627 || C 0.620329 0.293840 -0.097429 || C 0.950390 2.769750 -0.227262 || C 0.669855 3.337331 1.162717 || C 4.917903 0.025709 -0.111260 || C -3.875113 -0.841149 0.815915 || C -5.279609 -0.774660 0.224874 || C -4.720855 1.270769 -0.920998 || C -3.305425 1.237093 -0.348272 || H 3.432888 2.075410 -0.244719 || H 0.625714 -3.071482 0.069148 || H 1.691322 3.375041 -0.752136 || H 0.041392 2.752592 -0.825372 || H 1.577568 3.359919 1.771064 || H 0.295674 4.360822 1.073678 || H -0.083722 2.741848 1.680170 || H -3.579185 -1.876257 0.950719 || H -3.876035 -0.345163 1.797408 || H -5.300228 -1.370044 -0.703979 || H -5.982858 -1.222697 0.931560 || H -4.709468 0.786656 -1.913116 || H -5.022182 2.312782 -1.057134 || H -2.600781 1.658146 -1.062529 || H -3.260834 1.841608 0.568327 || H -6.600635 0.698429 -0.325417 || H 6.478105 -0.987264 -0.056262 ===================================================================== Nadifloxacin Coordinates: Atom XYZ F -1.516371 -2.965507 0.340817 || O 6.029329 0.751488 -0.222077 || O 5.849181 -1.459994 0.011399 || O 3.453549 -2.484126 0.169064 || O -6.688963 0.585214 -0.323267 || N 1.935712 1.308630 -0.192556 || N -2.636399 -0.394128 -0.018324 || C 3.263760 1.077310 -0.193848 || C 3.838104 -0.160636 -0.078312 || C 2.999993 -1.328034 0.056945 || C 1.553168 -1.067055 0.047223 || C 0.667910 -2.144961 0.165125 || C -0.681316 -1.910847 0.165930 || C -1.241943 -0.624115 0.020724 || C -0.362102 0.465398 -0.101631 || C 1.034085 0.241431 -0.071028 || C 1.462373 2.717796 -0.244296 || C 0.128598 2.762427 -0.988998 || C -0.906561 1.855643 -0.323934 || C 1.416268 3.328664 1.161030 || C 5.335006 -0.234103 -0.105177 || C -3.494383 -1.322351 -0.769161 || C -4.806513 -0.624648 -1.138515 || C -5.517269 -0.110727 0.108794 || C -4.583578 0.786990 0.926531 || C -3.258502 0.079363 1.226343 || H -7.191337 0.862485 0.449910 || H -5.810882 -0.974291 0.725777 || H -3.711419 -2.232949 -0.193455 || H -5.460000 -1.322237 -1.669699 || H -4.610324 0.220751 -1.805341 || H -5.062655 1.074896 1.869666 || H -4.394863 1.701608 0.355411 || H -3.431128 -0.765815 1.914601 || H -2.571951 0.760838 1.731122 || H -1.225892 2.297267 0.627695 || H -1.810717 1.779471 -0.931401 || H -0.229086 3.794442 -1.021374 || H 2.209860 3.253820 -0.833345 || H 3.907124 1.943616 -0.295291 || H 5.102734 -2.110760 0.094991 || H 1.064535 -3.145518 0.280229 || H -2.965047 -1.628123 -1.673288 || H 0.290544 2.443639 -2.023358 || H 0.722371 2.795157 1.813856 || H 2.403618 3.300619 1.627089 || H 1.099309 4.373210 1.101593 ===================================================================== Fleroxacin Coordinates: Atom XYZ F -1.828350 -2.738902 0.506637 || F 9 -0.810235 1.671718 -0.815432 || F 2.392777 3.398483 1.363170 || N 1.993860 1.161776 -0.523348 || N -2.742353 -0.226088 -0.143175 || N -5.555215 0.221505 -0.121086 || C 5.234769 -0.661373 -0.082405 || C 3.748539 -0.450260 -0.114927 || C 2.802191 -1.501586 0.166322 || C 1.388074 -1.118179 0.057374 || C 0.998156 0.198964 -0.280835 || C 3.298382 0.800117 -0.426794 || C 1.721121 2.593540 -0.778200 || C 1.321462 3.366380 0.466415 || C -0.384959 0.446653 -0.391231 || C -1.382107 -0.497683 -0.121419 || C -0.910315 -1.789986 0.218217 || C 0.415992 -2.101446 0.295398 || C -3.626084 -0.997837 -1.028898 || C -5.021294 -1.104402 -0.422898 || C -4.672008 0.933328 0.797442 || C -3.277001 1.094486 0.194710 || C -6.924158 0.159933 0.372179 || O 5.629400 -1.892175 0.249529 || O 6.018043 0.223404 -0.341554 || O 3.138867 -2.661191 0.471398 || H 4.026302 1.578586 -0.615665 || H 0.955997 2.701586 -1.542302 || H 2.644768 3.017117 -1.171653 || H 1.078578 4.397234 0.194706 || H 0.473016 2.917548 0.984184 || H 0.741105 -3.096506 0.570324 || H -3.214204 -1.993434 -1.179619 || H -3.691300 -0.498762 -2.007248 || H -5.684662 -1.594643 -1.141238 || H -4.974615 -1.738777 0.481782 || H -4.590347 0.410697 1.769353 || H -5.089771 1.926550 0.986960 || H -3.338020 1.744765 -0.687539 || H -2.621731 1.567382 0.926855 || H -7.561003 -0.328392 -0.369324 || H -7.304577 1.171757 0.531652 || H -7.013005 -0.396613 1.322845 || H 4.826663 -2.452331 0.412135 ===================================================================== Lomefloxacin Coordinates: Atom XYZ F -1.819719 -2.557913 -0.144961 || F -0.731714 2.026285 0.012423 || O 6.074540 0.392926 -0.050595 || O 5.647634 -1.796625 -0.025802 || O 3.147475 -2.555725 -0.037678 || N 2.067551 1.413570 -0.112853 || N -2.688776 0.057126 -0.179971 || N -5.459181 0.500364 -0.392522 || C 3.361976 1.017349 -0.085900 || C 3.793303 -0.278924 -0.059580 || C 2.828889 -1.350604 -0.055467 || C 1.423086 -0.928225 -0.070143 || C 0.433933 -1.923594 -0.062739 || C -0.886229 -1.580814 -0.092717 || C -1.335359 -0.236837 -0.107073 || C -0.323505 0.730286 -0.077535 || C 1.056208 0.439419 -0.094737 || C -3.606488 -0.455990 0.848099 || C -4.992033 -0.730184 0.255829 || C -5.979784 -1.167750 1.332772 || C -4.562702 0.940431 -1.459491 || C -3.186850 1.249889 -0.871263 || C 1.830020 2.883106 -0.118884 || C 1.625023 3.464750 1.277631 || C 5.274490 -0.515711 -0.045333 || H 4.833525 -2.365724 -0.026104 || H 4.103376 1.806923 -0.092384 || H 0.742003 -2.961128 -0.065960 || H -3.706159 0.286810 1.654698 || H -3.200298 -1.371358 1.273427 || H -4.872921 -1.545936 -0.478966 || H -6.965116 -1.360646 0.898199 || H -6.092962 -0.391902 2.094554 || H -5.646539 -2.090084 1.815886 || H -4.445606 0.184296 -2.254785 || H -4.968939 1.849528 -1.911381 || H -2.496046 1.510669 -1.673229 || H -3.268915 2.106236 -0.189546 || H 0.989804 3.101188 -0.770451 || H 2.715420 3.319702 -0.581544 || H 1.492458 4.547333 1.203381 || H 2.493520 3.272349 1.912299 || H 0.739693 3.049536 1.760160 || H -6.401614 0.375252 -0.746208 ===================================================================== Sweidan Coordinates: Atom XYZ S -2.258051 5.492446 0.064768 || Cl -4.707893 -4.791984 -0.428782 || Cl 8.158907 -0.301831 0.677325 || F -5.270613 -1.913258 -0.710950 || O -2.730272 0.793866 1.567635 || O 0.420637 1.772328 -1.805359 || O 1.821860 1.190423 0.664396 || O 2.783645 -0.022168 -0.983648 || N 0.091009 -2.997763 -0.123142 || N -2.453394 2.917503 0.784483 || N -0.902319 3.402937 -0.917787 || C -1.272620 -2.717938 -0.177291 || C -1.698544 -1.364150 -0.245933 || C -0.741258 -0.267005 -0.219865 || C 0.627983 -0.656650 -0.291812 || C 0.978095 -1.984378 -0.242666 || C -2.204012 -3.771315 -0.215913 || C -3.546870 -3.500115 -0.366526 || C -3.969413 -2.168432 -0.504927 || C -3.075528 -1.134087 -0.453658 || C -1.149981 1.097819 -0.174470 || C -2.163247 1.529741 0.764081 || C -1.853378 3.863143 -0.025789 || C -0.463616 2.063353 -1.000160 || C -3.439182 3.339100 1.810504 || C -2.784195 3.667450 3.149966 || C -0.246414 4.344798 -1.856982 || C 1.021778 4.968044 -1.279038 || C 0.572188 -4.369721 -0.061013 || C 1.749805 -4.703828 0.813420 || C 0.372199 -5.177368 1.195915 || C 1.773619 0.308822 -0.155276 || C 3.932700 0.869307 -1.000832 || C 4.999095 0.468438 0.009266 || C 5.605179 -0.913801 -0.251951 || C 6.659540 -1.338142 0.758289 || H 2.017302 -2.276337 -0.245192 || H -1.880940 -4.797774 -0.143498 || H -3.447818 -0.130998 -0.585791 || H -3.962409 4.203379 1.411880 || H -4.132943 2.509366 1.922306 || H -3.554350 3.965150 3.867334 || H -2.078913 4.494450 3.048345 || H -2.263405 2.796497 3.552403 || H -0.977595 5.110976 -2.100184 || H -0.012202 3.765702 -2.747447 || H 1.472681 5.629872 -2.024267 || H 1.749865 4.197389 -1.019683 || H 0.796396 5.560423 -0.390737 || H 0.490487 -4.889799 -1.010330 || H 2.465015 -5.418639 0.426580 || H 2.180798 -3.915191 1.417023 || H -0.103863 -4.681027 2.032505 || H 0.123377 -6.225700 1.085558 || H 4.305528 0.798670 -2.023740 || H 3.580364 1.882787 -0.814592 || H 4.575954 0.516825 1.017797 || H 5.787760 1.226566 -0.034336 || H 6.033332 -0.954533 -1.259080 || H 4.814800 -1.674275 -0.219598 || H 7.001318 -2.355606 0.577149 || H 6.298995 -1.255957 1.783531 ===================================================================== Hashimoto Coordinates: Atom XYZ F 1.501356 -3.251787 -0.117532 || O -6.085700 0.420219 -0.024533 || O -5.880576 -1.797714 -0.154462 || O -3.476431 -2.808153 -0.168959 || O 5.972264 -1.388660 0.786168 || N -1.997699 1.006658 0.106588 || N 2.590692 -0.637708 -0.070659 || C -3.323251 0.766422 0.068806 || C -3.884370 -0.479404 -0.030175 || C -3.033823 -1.644513 -0.090831 || C -1.590544 -1.370339 -0.064097 || C -0.690463 -2.439775 -0.135928 || C 0.655783 -2.190967 -0.108326 || C 1.202273 -0.889920 -0.046351 || C 0.305400 0.192669 0.022017 || C -1.085764 -0.055131 0.035200 || C -1.530642 2.400344 0.327263 || C -0.231371 2.613784 -0.466450 || C 0.827491 1.609393 0.001591 || C -1.444972 2.697009 1.829720 || C -5.379948 -0.563514 -0.069101 || C 3.457552 -1.469699 -0.919265 || C 4.745079 -0.701481 -1.231080 || C 5.474338 -0.264183 0.047077 || C 4.521919 0.483124 0.981349 || C 3.225560 -0.295285 1.215936 || C 0.250653 4.073378 -0.409709 || C 1.340021 4.406312 -1.435234 || H -3.975452 1.630326 0.123538 || H -1.072017 -3.451573 -0.184266 || H -2.303761 3.037097 -0.109858 || H -0.474407 2.385424 -1.512520 || H 1.187374 1.903938 0.995718 || H 1.706356 1.631734 -0.645876 || H -0.710771 2.060937 2.328440 || H -1.171536 3.739899 2.000534 || H -2.413716 2.524124 2.303664 || H 2.924509 -1.695778 -1.844409 || H 3.707312 -2.421532 -0.436759 || H 4.511000 0.188041 -1.826079 || H 5.405526 -1.330211 -1.839976 || H 6.311410 0.395343 -0.217547 || H 4.287856 1.455886 0.536899 || H 5.025081 0.661809 1.935485 || H 3.438478 -1.208703 1.789642 || H 2.530992 0.303381 1.806557 || H -0.607889 4.733577 -0.581155 || H 0.616830 4.303243 0.597005 || H 2.252375 3.828933 -1.266011 || H 0.998938 4.200926 -2.454469 || H 1.609093 5.464198 -1.382991 || H -5.125924 -2.444792 -0.177302 || H 6.577204 -1.887670 0.227824 ===================================================================== Ofloxacin Coordinates: Atom XYZ F -1.678143 -2.764259 -0.230324 || O 3.351025 -2.563321 -0.242585 || O 5.790384 -1.650743 -0.179486 || O 6.082844 0.548087 0.058729 || O -0.716092 1.844394 0.422823 || N 2.024948 1.287865 0.190786 || N -2.637653 -0.224343 0.094963 || N -5.466810 0.109302 0.056075 || C 5.339560 -0.403770 -0.036352 || C 3.343229 1.006063 0.138237 || H 4.025869 1.844608 0.214707 || C 3.847153 -0.258788 -0.002913 || C 2.948280 -1.391014 -0.108638 || C 0.560419 -2.091429 -0.131812 || H 0.883375 -3.115158 -0.267259 || C -0.769026 -1.770660 -0.086683 || C -1.265591 -0.452333 0.083824 || C -0.293503 0.555106 0.204894 || C 1.082662 0.259513 0.105542 || C 1.518364 -1.071551 -0.041249 || C 1.558018 2.688374 0.262820 || H 2.304401 3.238711 0.842091 || C 0.254248 2.680449 1.055169 || H 0.431423 2.326050 2.076969 || H -0.185922 3.676122 1.092117 || C 1.416831 3.311719 -1.128374 || H 2.362622 3.259963 -1.671087 || H 1.132038 4.363206 -1.037988 || H 0.652757 2.797953 -1.714544 || C -6.835898 -0.079898 -0.401013 || H -7.261243 0.881194 -0.700609 || H -7.444358 -0.480402 0.413628 || H -6.911493 -0.772576 -1.259394 || C -3.477640 -0.883348 1.102160 || H -3.553022 -0.244175 1.995451 || H -3.025692 -1.828384 1.396225 || C -4.875191 -1.134140 0.544857 || H -4.813018 -1.895063 -0.255103 || H -5.510619 -1.535514 1.339856 || C -4.621940 0.710514 -0.972160 || H -5.081780 1.648392 -1.298360 || H -4.532245 0.052340 -1.857302 || C -3.227786 1.010268 -0.422316 || H -2.597665 1.399897 -1.221486 || H -3.304550 1.778988 0.357123 || H 5.010600 -2.265370 -0.236683 ===================================================================== Pefloxacin Coordinates: Atom XYZ F -1.450996 -2.900067 0.589498 || O 5.832667 -1.178438 -0.180074 || O 5.937201 1.030647 -0.473884 || O 3.485204 -2.268199 0.124048 || N 1.831744 1.475044 -0.247700 || N -2.660444 -0.355788 0.191256 || N -5.433752 0.263447 -0.096891 || C 3.168918 1.277249 -0.311523 || C 3.783012 0.061312 -0.193674 || C 2.987073 -1.129659 0.011470 || C 1.541750 -0.908071 0.071348 || C 0.680666 -1.998973 0.261758 || C -0.673376 -1.817313 0.325818 || C -1.287300 -0.546479 0.176984 || C -0.415297 0.538496 -0.001809 || C 0.976052 0.381582 -0.048041 || C 1.323245 2.857547 -0.334229 || C 1.039663 3.484993 1.030803 || C 5.278420 0.029514 -0.297450 || C -3.620518 -1.408749 -0.149560 || C -4.811500 -0.795468 -0.886038 || C -4.469739 1.316585 0.199916 || C -3.268992 0.741177 0.946329 || C -6.640682 0.782186 -0.724410 || H 5.109167 -1.847066 -0.042733 || H 3.781757 2.156592 -0.469708 || H 1.107426 -2.986095 0.388716 || H -0.854441 1.513659 -0.145497 || H 0.435398 2.861465 -0.968443 || H 2.082286 3.434596 -0.863130 || H 0.296560 2.916020 1.592445 || H 0.663195 4.502566 0.897779 || H 1.951463 3.535979 1.630193 || H -3.975117 -1.925897 0.751612 || H -3.143905 -2.141403 -0.796720 || H -4.473358 -0.418299 -1.870452 || H -5.553095 -1.578762 -1.067483 || H -4.953711 2.071364 0.826938 || H -4.120551 1.818520 -0.723978 || H -2.533634 1.523149 1.127989 || H -3.605872 0.365957 1.924484 || H -7.102896 1.528636 -0.073820 || H -7.357282 -0.029255 -0.871307 || H -6.446218 1.252306 -1.705877 ===================================================================== Sparfloxacin Coordinates: Atom XYZ F 0.790941 1.677227 0.598244 || F 1.517500 -2.758234 -0.903838 || O -6.007702 0.764697 0.808104 || O -5.867415 -1.450015 0.521237 || O -3.514268 -2.370526 -0.516140 || N -2.002623 1.359400 0.282691 || N -1.088246 -3.270574 -0.949347 || N 2.585835 -0.263153 -0.013231 || N 5.324356 0.286743 0.279723 || C -3.312652 1.073491 0.448831 || C -3.877444 -0.159361 0.278336 || C -3.050498 -1.268614 -0.199780 || C -1.603795 -0.981031 -0.264357 || C -1.088990 0.313172 0.035450 || C 0.288190 0.503083 0.119833 || C 1.224313 -0.511196 -0.163378 || C 0.683298 -1.740329 -0.535726 || C -0.685151 -2.027985 -0.574947 || C 3.212625 0.807329 -0.797491 || C 4.415048 1.388811 -0.049882 || C 4.703961 -0.746447 1.115002 || C 3.514738 -1.335896 0.348163 || C 5.727666 -1.824370 1.460729 || C 5.141517 2.434069 -0.891924 || C -1.596297 2.761788 0.312517 || C -1.102631 3.411529 -0.948237 || C -2.451036 3.786106 -0.385397 || C -5.332309 -0.215760 0.552225 || H -3.945179 1.906669 0.721505 || H -2.084158 -3.460670 -0.912005 || H -0.404474 -4.001267 -1.041108 || H 2.483441 1.592544 -0.986888 || H 3.554938 0.409795 -1.766333 || H 4.024736 1.869546 0.864605 || H 4.305844 -0.313922 2.050481 || H 3.890717 -1.864839 -0.538577 || H 2.995500 -2.054400 0.982483 || H 5.281916 -2.599062 2.090558 || H 6.118326 -2.291854 0.553110 || H 6.571042 -1.396278 2.011014 || H 5.507868 1.994720 -1.823468 || H 6.000728 2.839941 -0.349454 || H 4.479160 3.269827 -1.133698 || H -1.122204 3.058512 1.239232 || H -1.097495 2.807124 -1.847181 || H -0.275845 4.104869 -0.861126 || H -2.569577 4.743589 0.106456 || H -3.325884 3.451317 -0.928104 || H 6.159506 0.646621 0.731639 || H -6.808369 -1.334209 0.722939 ===================================================================== Moxifloxacin Coordinates: Atom XYZ F 0.912337 -3.237607 -0.659324 || N -2.249806 1.247544 0.122258 || N 2.209666 -0.754804 -0.207496 || N 5.386983 0.923072 -1.087851 || O -6.286297 -1.353882 0.290137 || O -6.338588 0.846694 0.652778 || O -3.978976 -2.464710 -0.193285 || O 0.576195 1.395920 0.510037 || C -3.585486 1.064173 0.273217 || C -4.218413 -0.145808 0.226977 || C -3.455145 -1.340368 -0.057778 || C -2.005944 -1.148502 -0.148632 || C -1.184558 -2.268516 -0.339376 || C 0.172167 -2.129139 -0.391521 || C 0.838281 -0.892114 -0.182675 || C -0.002246 0.215999 0.091233 || C -1.409868 0.122765 0.006443 || C -5.706259 -0.157891 0.412118 || C -1.769753 2.614529 -0.073753 || C -1.206580 3.012425 -1.405177 || C -2.550684 3.541574 -0.969102 || C 0.909702 1.399299 1.906576 || C 2.882908 0.438304 -0.755048 || C 4.311262 -0.059580 -1.087219 || C 5.749399 1.488934 0.212917 || C 6.128912 0.361444 1.173662 || C 4.968636 -0.631899 1.312606 || C 4.536078 -1.185372 -0.056452 || C 3.169160 -1.871791 -0.035737 || H -5.583442 -2.026748 0.084727 || H -4.175851 1.958958 0.416880 || H -1.644420 -3.238815 -0.476150 || H -1.309799 3.048476 0.804034 || H -1.206010 2.262408 -2.186744 || H -0.345342 3.667973 -1.404737 || H -2.634245 4.574139 -0.653362 || H -3.425108 3.159012 -1.480104 || H 0.012696 1.268113 2.520576 || H 1.356128 2.372163 2.112852 || H 1.626787 0.607291 2.140840 || H 2.913052 1.258671 -0.034784 || H 2.356682 0.803761 -1.641950 || H 4.291801 -0.512425 -2.083966 || H 4.942471 2.089780 0.668888 || H 6.597909 2.160774 0.058741 || H 6.392399 0.779099 2.150211 || H 7.015793 -0.151593 0.785904 || H 4.120703 -0.127822 1.792561 || H 5.246009 -1.462825 1.968956 || H 5.303578 -1.873177 -0.421394 || H 3.096540 -2.595066 -0.851334 || H 2.973222 -2.400871 0.900499 || H 5.231422 1.643531 -1.782629 ===================================================================== Norfloxacin Coordinates: Atom XYZ F -1.951932 -2.745856 -0.031593 || N 1.616320 1.476718 -0.190268 || N -2.999303 -0.166644 -0.132587 || N -5.745729 0.520777 0.100477 || O 5.454784 -1.399957 0.001121 || O 5.697138 0.813342 -0.140309 || O 3.035901 -2.369285 0.062473 || C 2.942172 1.208271 -0.166507 || C 3.479930 -0.046266 -0.084619 || C 2.609299 -1.199175 -0.012820 || C 0.247374 -1.951865 0.016133 || C -1.093209 -1.695547 -0.012941 || C -1.623610 -0.379681 -0.070590 || C -0.692083 0.663054 -0.120700 || C 0.693353 0.424259 -0.119063 || C 1.176498 -0.898177 -0.033520 || C 4.975404 -0.157378 -0.078368 || C 1.189770 2.889312 -0.236106 || C 0.869077 3.472069 1.140397 || C -3.479296 1.152161 -0.550019 || C -4.940482 1.063957 -0.989459 || C -5.299265 -0.823746 0.462869 || C -3.846562 -0.764301 0.920632 || H 4.689099 -2.033445 0.040929 || H 0.613226 -2.970428 0.048723 || H -1.061542 1.675289 -0.138103 || H 1.746906 3.435732 1.789530 || H 0.567081 4.517408 1.035855 || H 0.059521 2.931031 1.633650 || H 2.006619 3.444250 -0.698524 || H 0.338670 2.970268 -0.913786 || H 3.610694 2.059152 -0.220060 || H -3.780733 -0.151585 1.832672 || H -3.491284 -1.764815 1.149819 || H -5.915944 -1.195296 1.285166 || H -5.376667 -1.537160 -0.374853 || H -5.297902 2.067718 -1.233949 || H -4.992765 0.449318 -1.904552 || H -3.395060 1.888044 0.266418 || H -2.875083 1.495378 -1.392233 || H -6.729279 0.521420 -0.143909 ===================================================================== Method RB3LYP basis 6-31G(d) results ===================================================================== Cinoxacin Coordinates: Atom XYZ N -0.782796 1.437899 -0.297713 || N -2.022598 0.972619 -0.238500 || O -3.960322 -1.997272 0.126264 || O -4.607357 0.127434 -0.141256 || O -1.404285 -2.522504 0.204948 || O 3.740795 -1.682200 0.141650 || O 4.027443 0.601653 -0.134581 || C -3.723198 -0.689558 -0.035693 || C -2.251183 -0.309026 -0.075585 || C -1.185718 -1.300535 0.054389 || C 0.161794 -0.755442 -0.004932 || C 1.271946 -1.631338 0.112036 || C 2.517876 -1.074111 0.052563 || C 4.721298 -0.650928 0.005391 || C 2.698398 0.311926 -0.115043 || C 1.653660 1.193525 -0.230591 || C 0.345820 0.637565 -0.176860 || C -0.712641 2.906663 -0.432703 || C -0.531144 3.615966 0.909765 || H 5.323851 -0.829921 -0.891635 || H 5.347623 -0.616330 0.902646 || H 1.095114 -2.691984 0.242268 || H 1.838242 2.252042 -0.349156 || H 0.088489 3.151930 -1.135591 || H -1.659553 3.190872 -0.892215 || H 0.402522 3.327940 1.403471 || H -0.514826 4.699934 0.754047 || H -1.364090 3.377429 1.577934 || H -3.091248 -2.480668 0.189094 ===================================================================== Nalidixic Acid Coordinates: Atom XYZ C -1.129259 3.274684 0.914194 || C -0.758095 2.649202 -0.429737 || N -0.141433 1.312660 -0.285737 || C 1.207126 1.188626 -0.240142 || C 1.875805 0.003503 -0.072359 || C 1.134978 -1.232880 0.074992 || C -0.325792 -1.083578 0.025229 || C -1.178404 -2.190904 0.153723 || C -2.547601 -2.009648 0.107417 || C -3.061123 -0.707751 -0.072000 || N -2.266663 0.358610 -0.192723 || C -0.939456 0.175437 -0.148572 || C -4.545376 -0.462212 -0.160355 || O 1.674072 -2.349797 0.231903 || C 3.375608 0.060366 -0.054772 || O 3.992976 -1.113762 0.110724 || O 3.984223 1.105275 -0.181619 || H -1.557437 4.269681 0.750627 || H -0.033700 3.269473 -0.964287 || H -1.642099 2.532698 -1.056914 || H 1.783950 2.101318 -0.349612 || H -0.727373 -3.168708 0.290529 || H -3.227311 -2.850037 0.208217 || H -5.106562 -1.167380 0.460824 || H -4.891630 -0.586459 -1.194859 || H -4.779705 0.559438 0.147774 || H 3.300551 -1.826961 0.192746 || H -1.872448 2.662284 1.431967 || H -0.250195 3.382954 1.558430 ===================================================================== Oxolinic Acid Coordinates: Atom XYZ N 0.750036 1.513241 -0.294224 || C 2.006281 1.007173 -0.237573 || C 2.299201 -0.318868 -0.069866 || C 1.228942 -1.283133 0.063824 || C -0.130303 -0.730722 0.001897 || C -1.220112 -1.630420 0.117949 || C -2.483842 -1.111921 0.055411 || C -2.701337 0.262429 -0.115928 || C -1.676580 1.170210 -0.229904 || C -0.353570 0.658362 -0.171860 || O -3.691704 -1.755354 0.152633 || C -4.696172 -0.757048 -0.037511 || O -4.039875 0.519860 -0.135085 || C 0.586552 2.974497 -0.419170 || C 0.322585 3.669193 0.918489 || O 4.637545 0.123782 -0.153825 || C 3.750095 -0.700485 -0.038606 || O 3.997554 -2.003255 0.125368 || O 1.428920 -2.509780 0.219359 || H 2.823065 1.714344 -0.336135 || H -1.012490 -2.685301 0.250886 || H -1.895894 2.221575 -0.353237 || H -5.241994 -0.952077 -0.968312 || H -5.373647 -0.747619 0.821955 || H 1.508752 3.353527 -0.865710 || H -0.211721 3.173231 -1.139444 || H 1.155463 3.504331 1.609418 || H -0.591651 3.301457 1.393361 || H 0.216768 4.747844 0.760128 || H 3.123144 -2.481632 0.196145 ===================================================================== Pipemidic Acid Coordinates: Atom XYZ N -0.811954 0.478742 -0.352156 || C -1.633857 -0.588042 -0.276701 || N -1.233349 -1.878331 -0.098549 || C 0.068849 -2.075712 0.013435 || C 1.028945 -1.052691 -0.044196 || C 0.493628 0.233728 -0.238075 || N 1.365134 1.317220 -0.320982 || C 2.703605 1.102347 -0.196547 || C 3.301058 -0.114600 -0.002928 || C 2.473180 -1.333398 0.091136 || C 4.780552 -0.065518 0.090402 || O 5.368219 -1.263142 0.274250 || O 5.432087 0.965391 0.010222 || N -2.973685 -0.366589 -0.378358 || C -3.955748 -1.453582 -0.369151 || C -5.073443 -1.138696 0.627010 || N -5.664028 0.159485 0.296284 || C -4.670002 1.227975 0.393321 || C -3.541876 0.960945 -0.607120 || O 2.894352 -2.474992 0.263315 || C 0.849362 2.689092 -0.488901 || C 0.465380 3.343187 0.838374 || H 3.330775 1.985041 -0.264734 || H 1.632795 3.261253 -0.993802 || H -0.012875 2.631489 -1.154164 || H 0.100869 4.360778 0.658708 || H -0.327787 2.775130 1.332568 || H 1.325491 3.403369 1.513926 || H 0.411462 -3.098178 0.158634 || H -4.388222 -1.549815 -1.375476 || H -3.444121 -2.379572 -0.113898 || H -4.654264 -1.173341 1.650677 || H -5.847462 -1.910790 0.553201 || H -2.749824 1.701293 -0.510928 || H -3.948563 1.005699 -1.627893 || H -5.148361 2.183337 0.148942 || H -4.228522 1.317348 1.404811 || H -6.445401 0.354443 0.918161 || H 6.324111 -1.069434 0.314944 ===================================================================== Piromidic Acid Coordinates: Atom XYZ O -5.074812 -1.324396 0.043474 || O -5.205181 0.897556 -0.193935 || O -2.690208 -2.417216 0.169845 || N 1.080671 0.518154 -0.135772 || N 1.480877 -1.856115 0.122257 || N -1.090985 1.360887 -0.243114 || N 3.216563 -0.345250 -0.048102 || C 1.885854 -0.558162 -0.021038 || C 0.176560 -2.051166 0.141567 || C -0.775279 -1.019316 0.022748 || C -2.211341 -1.268453 0.046996 || C -3.031758 -0.071642 -0.083691 || C -2.437007 1.151384 -0.216617 || C -0.230950 0.275997 -0.117650 || C -4.532507 -0.109591 -0.084695 || C -0.557475 2.733900 -0.352732 || C -0.259707 3.360812 1.008914 || C 4.213836 -1.415085 0.107608 || C 5.522985 -0.639926 0.318882 || C 5.303523 0.657388 -0.477700 || C 3.820611 0.978506 -0.236262 || H 0.502633 2.783752 1.539651 || H 0.114184 4.381434 0.871569 || H -1.160632 3.408588 1.630032 || H -1.303736 3.317405 -0.898742 || H 0.347727 2.681302 -0.958528 || H -3.064547 2.031377 -0.314173 || H -0.176829 -3.073983 0.254990 || H 3.948275 -2.067427 0.942614 || H 4.247405 -2.037254 -0.796609 || H 5.655058 -0.411702 1.383347 || H 6.397606 -1.207087 -0.012130 || H 5.960421 1.474029 -0.164775 || H 5.477224 0.478187 -1.545429 || H 3.674674 1.594295 0.662060 || H 3.345767 1.501751 -1.071267 || H -4.337571 -1.993831 0.117444 ===================================================================== Rosoxacin Coordinates: Atom XYZ O 5.253306 -1.370423 0.143470 || O 5.416711 0.820376 -0.286011 || O 2.844536 -2.399383 0.365243 || N 1.322783 1.355316 -0.361665 || N -6.109954 0.075595 -0.077754 || C 2.657614 1.121619 -0.322834 || C 3.229803 -0.099166 -0.085522 || C 2.391148 -1.255392 0.146090 || C 0.942069 -0.996742 0.103210 || C 0.045704 -2.059640 0.304437 || C -1.320801 -1.860633 0.269790 || C -1.844636 -0.570502 0.037034 || C -0.966393 0.495338 -0.161700 || C 0.427136 0.299985 -0.138251 || C 4.729337 -0.163135 -0.087865 || C 0.856498 2.738824 -0.580730 || C 0.506199 3.470157 0.716571 || C -3.311716 -0.346215 0.001650 || C -3.897120 0.806041 0.546516 || C -5.280402 0.965017 0.481583 || C -5.549246 -1.024516 -0.595420 || C -4.179217 -1.281729 -0.581039 || H -0.291810 2.961984 1.266064 || H 1.380806 3.536974 1.371482 || H 0.171033 4.487550 0.488089 || H 1.662918 3.259776 -1.102308 || H 0.007645 2.712113 -1.268998 || H 3.306774 1.973612 -0.497213 || H 4.506719 -2.018693 0.276348 || H 0.471888 -3.039291 0.493345 || H -1.996866 -2.690321 0.450214 || H -1.380276 1.475777 -0.360149 || H -3.792982 -2.186124 -1.041165 || H -6.231940 -1.739282 -1.051849 || H -5.746990 1.851851 0.907478 || H -3.289015 1.557278 1.041868 ===================================================================== Ciprofloxacin Coordinates: Atom XYZ F -2.097111 -2.791939 -0.444358 || O 2.909710 -2.593656 -0.271910 || C 0.643178 0.252525 0.074442 || O 5.362833 -1.700049 -0.029730 || C -1.695067 -0.473286 -0.033869 || C 3.417623 -0.299521 0.094351 || C 2.917003 0.963080 0.260321 || C 1.090817 -1.075589 -0.095491 || C 2.516429 -1.416655 -0.108565 || C 0.130412 -2.091653 -0.253085 || N -3.067210 -0.215073 -0.054506 || C -3.506688 1.174081 -0.193478 || C -4.971758 1.216345 -0.632791 || N -5.791130 0.497765 0.339478 || C -5.386681 -0.906021 0.409332 || C -3.931755 -0.984018 0.863805 || N 1.595600 1.274906 0.226470 || C -0.733866 0.534293 0.117267 || O 5.653754 0.492657 0.312672 || C 4.909486 -0.453871 0.138176 || C 1.174965 2.643602 0.461868 || C 0.558906 3.444497 -0.660512 || C 1.941545 3.777377 -0.164404 || C -1.206287 -1.793256 -0.237154 || H 0.466338 -3.110316 -0.411265 || H -1.059194 1.549203 0.291244 || H 0.779274 2.802693 1.463565 || H 0.482912 2.960651 -1.629661 || H -0.266481 4.107567 -0.416674 || H 2.775827 3.537660 -0.816121 || H 2.087310 4.668398 0.438549 || H 3.604771 1.783786 0.424678 || H -3.603549 -2.021324 0.882313 || H -3.850469 -0.571400 1.883007 || H -5.481651 -1.431572 -0.559139 || H -6.017283 -1.424023 1.140490 || H -5.040446 0.793970 -1.653112 || H -5.299786 2.261136 -0.676434 || H -2.889264 1.662616 -0.953449 || H -3.399515 1.730647 0.754184 || H 4.578072 -2.305052 -0.156480 || H -6.773650 0.566440 0.083892 ===================================================================== Enoxacin Coordinates: Atom XYZ F -1.952413 -2.833868 -0.003028 || O 3.069820 -2.402471 0.085474 || O 5.560395 1.070574 -0.180846 || O 5.530714 -1.168875 -0.027020 || N 1.483178 1.398275 -0.189935 || N -0.690330 0.554429 -0.087842 || N -2.915475 -0.151644 -0.064069 || N -5.648010 0.618320 0.013182 || C 2.822605 1.194618 -0.175306 || C 3.441702 -0.028242 -0.089967 || C 2.636341 -1.254427 0.003632 || C 1.177504 -0.988726 -0.010599 || C 0.261812 -2.053921 0.042895 || C -1.081786 -1.794792 0.019668 || C -1.568365 -0.454145 -0.020820 || C 0.623509 0.297296 -0.098881 || C 0.945709 2.771333 -0.234983 || C 0.618136 3.327814 1.150505 || C 4.922178 0.030601 -0.104937 || C -3.879607 -0.861954 0.795680 || C -5.279167 -0.785422 0.189770 || C -4.719149 1.281934 -0.900092 || C -3.305706 1.239967 -0.317779 || H 3.439045 2.084851 -0.241114 || H 0.637962 -3.071205 0.072679 || H 1.699987 3.386516 -0.733482 || H 0.053695 2.753117 -0.862303 || H 1.507333 3.345188 1.789867 || H 0.243714 4.353479 1.058204 || H -0.152107 2.722664 1.635894 || H -3.577345 -1.899320 0.909840 || H -3.895592 -0.388207 1.790150 || H -5.284349 -1.357695 -0.757081 || H -5.990454 -1.258673 0.875917 || H -4.697863 0.818057 -1.904754 || H -5.022105 2.328442 -1.019138 || H -2.595251 1.678351 -1.019042 || H -3.269953 1.827458 0.612831 || H -6.597549 0.686719 -0.346207 || H 6.485283 -0.966018 -0.047948 ===================================================================== Nadifloxacin Coordinates: Atom XYZ F -1.530934 -2.956755 0.323993 || O 6.033923 0.749752 -0.214240 || O 5.856494 -1.469619 0.019685 || O 3.444954 -2.498857 0.172196 || O -6.696134 0.576401 -0.310704 || N 1.942295 1.309363 -0.195027 || N -2.640439 -0.380223 -0.024625 || C 3.272608 1.071856 -0.192387 || C 3.842066 -0.169493 -0.075625 || C 2.998512 -1.335575 0.058114 || C 1.551305 -1.067978 0.045900 || C 0.661101 -2.144385 0.161159 || C -0.691934 -1.908143 0.161875 || C -1.244390 -0.616000 0.016141 || C -0.361506 0.472723 -0.106027 || C 1.035910 0.244242 -0.074026 || C 1.473317 2.718250 -0.249411 || C 0.137037 2.768235 -0.993857 || C -0.902787 1.865923 -0.326119 || C 1.429885 3.330397 1.157044 || C 5.339373 -0.242515 -0.098363 || C -3.496423 -1.312897 -0.772215 || C -4.811412 -0.616901 -1.139174 || C -5.525947 -0.115826 0.114270 || C -4.590683 0.780100 0.936766 || C -3.259682 0.077160 1.227461 || H 5.104187 -2.120630 0.101660 || H 3.921779 1.936157 -0.292146 || H 1.056394 -3.147301 0.274814 || H -1.218932 2.312542 0.627379 || H -0.216108 3.804437 -1.026508 || H 0.735077 2.795290 1.811604 || H 2.420281 3.299449 1.622302 || H 1.112988 4.377594 1.099428 || H -7.179242 0.858138 0.482049 || H -1.811253 1.794243 -0.932307 || H 0.296986 2.446642 -2.030134 || H 2.223612 3.253984 -0.839645 || H -3.712146 -2.224402 -0.194088 || H -2.964016 -1.620026 -1.676996 || H -5.464204 -1.310876 -1.680979 || H -4.613726 0.237650 -1.797415 || H -5.068743 1.063494 1.885069 || H -4.407133 1.699993 0.368293 || H -3.425423 -0.775174 1.912205 || H -2.571991 0.760206 1.734116 || H -5.804952 -0.991055 0.728267 ===================================================================== Fleroxacin Coordinates: Atom XYZ F -1.865199 -2.749794 0.394100 || F -0.810782 1.713552 -0.717811 || F 2.542802 3.369212 1.232115 || N 1.994399 1.147202 -0.531243 || N -2.758574 -0.209573 -0.133825 || N -5.568802 0.252708 -0.070697 || C 5.222523 -0.673766 0.005868 || C 3.737630 -0.469070 -0.077679 || C 2.783068 -1.531590 0.134264 || C 1.371234 -1.140338 0.007425 || C 0.989996 0.189186 -0.301132 || C 3.297118 0.786973 -0.388702 || C 1.733006 2.567306 -0.844617 || C 1.437429 3.398470 0.394712 || C -0.393506 0.457616 -0.386687 || C -1.396565 -0.490042 -0.143315 || C -0.937840 -1.800630 0.149773 || C 0.390275 -2.124413 0.215022 || C -3.656300 -0.950025 -1.030303 || C -5.043131 -1.069304 -0.403132 || C -4.670601 0.939428 0.853058 || C -3.281000 1.106605 0.234376 || C -6.928140 0.182062 0.445375 || O 5.614650 -1.915567 0.308174 || O 6.011164 0.230068 -0.191267 || O 3.108624 -2.707371 0.407640 || H 4.032014 1.568213 -0.544576 || H 0.923094 2.648764 -1.565515 || H 2.639984 2.951636 -1.315830 || H 1.239325 4.436789 0.100948 || H 0.572328 3.012136 0.941944 || H 0.708850 -3.130415 0.462036 || H -3.247722 -1.943305 -1.213951 || H -3.737181 -0.423507 -1.995497 || H -5.721054 -1.547066 -1.120369 || H -4.977730 -1.724456 0.488133 || H -4.575524 0.398056 1.815684 || H -5.082366 1.932650 1.069440 || H -3.351565 1.774957 -0.636595 || H -2.612189 1.564633 0.966568 || H -7.579032 -0.291478 -0.297632 || H -7.304298 1.193886 0.631807 || H -7.007624 -0.393598 1.388000 || H 4.803450 -2.484840 0.417911 ===================================================================== Lomefloxacin Coordinates: Atom XYZ F -1.830871 -2.548354 -0.153700 || F -0.725844 2.033888 0.020060 || O 6.078138 0.399622 -0.030037 || O 5.658539 -1.799318 -0.015611 || O 3.144512 -2.567244 -0.044567 || N 2.072703 1.413586 -0.115196 || N -2.691425 0.062304 -0.175543 || N -5.531844 0.420775 -0.476708 || C 3.369045 1.014435 -0.082378 || C 3.797661 -0.284328 -0.054919 || C 2.830732 -1.356383 -0.059372 || C 1.424202 -0.930450 -0.077664 || C 0.431582 -1.925056 -0.074357 || C -0.892146 -1.579354 -0.108022 || C -1.334204 -0.231030 -0.106945 || C -0.321348 0.736715 -0.073155 || C 1.059196 0.439966 -0.097441 || C -3.605539 -0.472088 0.843730 || C -4.992969 -0.746138 0.236766 || C -5.988372 -1.217070 1.294545 || C -4.573805 0.963936 -1.440155 || C -3.190428 1.265935 -0.842556 || C 1.830264 2.879544 -0.136157 || C 1.611067 3.472108 1.255091 || C 5.279476 -0.517713 -0.032738 || H 4.840033 -2.370080 -0.022702 || H 4.114922 1.802274 -0.086042 || H 0.738711 -2.964419 -0.079555 || H -3.706684 0.255480 1.670990 || H -3.184728 -1.388591 1.258643 || H -4.862181 -1.537668 -0.514254 || H -6.962918 -1.406369 0.835112 || H -6.123563 -0.458841 2.077531 || H -5.644846 -2.138006 1.778222 || H -4.458666 0.232248 -2.249886 || H -4.992414 1.878205 -1.877178 || H -2.493325 1.550014 -1.635109 || H -3.266169 2.114464 -0.141593 || H 0.989695 3.085007 -0.794679 || H 2.717352 3.319424 -0.597863 || H 1.488309 4.557829 1.174168 || H 2.470062 3.273527 1.904535 || H 0.713129 3.063298 1.724468 || H -5.768316 1.143072 0.206150 ===================================================================== Sweidan Coordinates: Atom XYZ S -1.729222 5.664690 0.042955 || Cl -5.066439 -4.466111 -0.301561 || Cl 8.023932 -0.769320 0.821914 || F -5.438489 -1.553213 -0.497547 || O -2.660064 1.037057 1.568673 || O 0.533132 1.687003 -1.864913 || O 1.913198 1.052013 0.557169 || O 2.754326 -0.269157 -1.083394 || N -0.139088 -3.019343 -0.212740 || N -2.195208 3.116530 0.749327 || N -0.605399 3.442582 -0.953313 || C -1.480824 -2.638440 -0.191661 || C -1.812402 -1.253282 -0.217512 || C -0.775070 -0.225202 -0.233173 || C 0.562498 -0.717483 -0.357515 || C 0.816274 -2.069333 -0.346584 || C -2.484814 -3.626441 -0.200220 || C -3.814066 -3.260514 -0.276511 || C -4.152162 -1.898940 -0.367000 || C -3.181795 -0.928025 -0.347466 || C -1.067420 1.169705 -0.194231 || C -2.030446 1.706019 0.747594 || C -1.500150 3.998716 -0.056908 || C -0.305282 2.064058 -1.040093 || C -3.147874 3.628257 1.764616 || C -2.478203 3.889573 3.112336 || C 0.169331 4.310801 -1.871792 || C 1.490437 4.769645 -1.256949 || C 0.238728 -4.423094 -0.217756 || C 1.431761 -4.875643 0.581814 || C 0.044106 -5.257387 1.024719 || C 1.781251 0.158280 -0.248516 || C 3.961218 0.535093 -1.123213 || C 4.956060 0.175225 -0.024797 || C 5.436456 -1.279044 -0.079525 || C 6.438169 -1.648011 1.007810 || H 1.831080 -2.438352 -0.399764 || H -2.228446 -4.675390 -0.161900 || H -3.495776 0.100021 -0.436180 || H -3.586604 4.539198 1.362440 || H -3.916710 2.863417 1.865974 || H -3.224755 4.256665 3.826115 || H -1.694465 4.646993 3.019060 || H -2.045771 2.968072 3.512974 || H -0.462215 5.161346 -2.122270 || H 0.351293 3.712947 -2.763859 || H 2.047664 5.366697 -1.988218 || H 2.103068 3.908523 -0.973564 || H 1.314416 5.387996 -0.372305 || H 0.066252 -4.903952 -1.178725 || H 2.071238 -5.629379 0.132830 || H 1.957516 -4.141531 1.184580 || H -0.351023 -4.756231 1.903244 || H -0.291903 -6.282243 0.896338 || H 4.375521 0.336000 -2.115330 || H 3.672394 1.585783 -1.057069 || H 4.504463 0.391649 0.950270 || H 5.816512 0.847461 -0.131765 || H 5.871905 -1.500533 -1.062277 || H 4.577835 -1.955293 0.041577 || H 6.684335 -2.711235 0.980947 || H 6.067193 -1.393343 2.003508 ===================================================================== Hashimoto Coordinates: Atom XYZ F 1.518044 -3.240647 -0.140869 || O -6.088011 0.416171 -0.007991 || O -5.885375 -1.809447 -0.142455 || O -3.465633 -2.823138 -0.171094 || O 5.954503 -1.491867 0.650266 || N -2.001747 1.007471 0.101811 || N 2.596837 -0.624641 -0.073992 || C -3.329565 0.760354 0.068568 || C -3.885803 -0.488987 -0.028199 || C -3.029957 -1.652406 -0.092408 || C -1.586259 -1.371425 -0.069085 || C -0.681509 -2.439055 -0.145398 || C 0.668705 -2.188692 -0.117289 || C 1.206666 -0.882465 -0.051169 || C 0.307250 0.199295 0.018644 || C -1.085251 -0.052414 0.030582 || C -1.539119 2.402267 0.317197 || C -0.234090 2.619458 -0.470313 || C 0.827308 1.618103 0.004274 || C -1.463117 2.704275 1.820667 || C -5.381989 -0.573759 -0.058702 || C 3.464249 -1.450780 -0.931003 || C 4.755772 -0.682580 -1.231992 || C 5.481704 -0.280194 0.055003 || C 4.525991 0.472280 0.995328 || C 3.227036 -0.308276 1.218015 || C 0.243029 4.081971 -0.410028 || C 1.342161 4.416157 -1.425788 || H -5.124787 -2.456298 -0.170662 || H -3.987542 1.621953 0.124213 || H -1.062066 -3.452691 -0.197873 || H -1.187519 3.749185 1.992032 || H -2.437662 2.532799 2.288871 || H -0.732330 2.065540 2.326296 || H 2.254396 3.836263 -1.248098 || H 1.010083 4.210343 -2.450419 || H 1.611172 5.476394 -1.369867 || H 0.600700 4.314298 0.601940 || H -0.617453 4.741649 -0.590005 || H -2.313575 3.037724 -0.125526 || H 1.180938 1.915849 1.002783 || H 1.713165 1.644358 -0.637982 || H 2.529101 0.280250 1.819624 || H 3.442527 -1.233394 1.778166 || H 3.714881 -2.408820 -0.459386 || H 2.927705 -1.663915 -1.860006 || H 4.523764 0.222023 -1.807276 || H 5.422121 -1.307498 -1.837208 || H 5.017117 0.657037 1.961452 || H 4.293984 1.452702 0.559344 || H 6.406039 -1.261894 1.477393 || H 6.334491 0.370692 -0.196247 || H -0.470432 2.388962 -1.519696 ===================================================================== Ofloxacin Coordinates: Atom XYZ F -1.694195 -2.752244 -0.206708 || O 3.340871 -2.578108 -0.243834 || O 5.796184 -1.661454 -0.190906 || O 6.086992 0.545591 0.045876 || O -0.709324 1.858703 0.423567 || N 2.032153 1.288948 0.190469 || N -2.641510 -0.212633 0.109248 || N -5.471911 0.101003 0.047565 || C 5.342896 -0.412846 -0.046656 || C 3.351974 1.000556 0.132974 || H 4.040378 1.836844 0.206019 || C 3.850377 -0.267881 -0.008020 || C 2.946132 -1.398470 -0.109371 || C 0.552908 -2.089875 -0.123113 || H 0.873200 -3.116308 -0.256988 || C -0.779444 -1.765039 -0.079790 || C -1.267911 -0.441911 0.096439 || C -0.291763 0.563927 0.211452 || C 1.084963 0.262558 0.109049 || C 1.516488 -1.072183 -0.037580 || C 1.569040 2.689062 0.263618 || H 2.321410 3.241225 0.837522 || C 0.264688 2.684268 1.059998 || H 0.443730 2.325332 2.082565 || H -0.170077 3.684820 1.101699 || C 1.419011 3.310053 -1.129173 || H 2.360840 3.248167 -1.682459 || H 1.141783 4.366233 -1.040038 || H 0.642817 2.797733 -1.704657 || C -6.831445 -0.094714 -0.432685 || H -7.263512 0.870454 -0.719451 || H -7.447038 -0.518414 0.368488 || H -6.894147 -0.771699 -1.307207 || C -3.486174 -0.889544 1.098734 || H -3.582737 -0.262088 2.000649 || H -3.026027 -1.834446 1.386462 || C -4.873805 -1.147566 0.515436 || H -4.785109 -1.893831 -0.298725 || H -5.518087 -1.575330 1.293013 || C -4.621403 0.727074 -0.961432 || H -5.086956 1.669406 -1.275554 || H -4.513214 0.088943 -1.861508 || C -3.234096 1.027449 -0.388139 || H -2.595767 1.440160 -1.171877 || H -3.327796 1.780577 0.407839 || H 5.010540 -2.276176 -0.244472 ===================================================================== Pefloxacin Coordinates: Atom XYZ F -1.464490 -2.886811 0.546307 || O 5.849560 -1.187426 -0.131529 || O 5.955052 1.028081 -0.434608 || O 3.481921 -2.280366 0.148333 || N 1.849488 1.477401 -0.268012 || N -2.660292 -0.332120 0.140859 || N -5.450787 0.247515 -0.049977 || C 3.189505 1.272559 -0.311586 || C 3.796990 0.053346 -0.179068 || C 2.993135 -1.134736 0.022421 || C 1.546046 -0.905430 0.063413 || C 0.678335 -1.993795 0.247835 || C -0.680205 -1.809263 0.300153 || C -1.284216 -0.533447 0.140974 || C -0.407938 0.549352 -0.040895 || C 0.985945 0.387694 -0.071463 || C 1.345724 2.859187 -0.367787 || C 1.025014 3.484628 0.991388 || C 5.293939 0.021219 -0.261959 || C -3.616726 -1.395734 -0.173813 || C -4.836673 -0.791321 -0.872501 || C -4.491367 1.311361 0.225586 || C -3.263378 0.741134 0.934368 || C -6.678262 0.758890 -0.641361 || H 5.118859 -1.855927 -0.000436 || H 3.811070 2.148619 -0.465626 || H 1.102047 -2.983187 0.380114 || H -0.846063 1.525497 -0.198726 || H 0.473568 2.864072 -1.027458 || H 2.120921 3.438198 -0.875450 || H 0.263716 2.912815 1.530216 || H 0.653666 4.505667 0.851598 || H 1.922054 3.529380 1.617284 || H -3.941123 -1.922180 0.736207 || H -3.146843 -2.121031 -0.837571 || H -4.529207 -0.400944 -1.863784 || H -5.574356 -1.584521 -1.042847 || H -4.967391 2.056483 0.874511 || H -4.170057 1.828580 -0.701989 || H -2.531431 1.531378 1.109582 || H -3.572646 0.346459 1.916682 || H -7.132897 1.493635 0.032189 || H -7.389726 -0.062354 -0.779173 || H -6.520095 1.244922 -1.623965 ===================================================================== Sparfloxacin Coordinates: Atom XYZ F 0.803584 1.685960 0.565924 || F 1.515191 -2.797942 -0.801927 || O -6.031316 0.792519 0.713100 || O -5.927214 -1.408456 0.291800 || O -3.523817 -2.382069 -0.518964 || N -2.006794 1.351040 0.309122 || N -1.082646 -3.343352 -0.692886 || N 2.589705 -0.261407 -0.012885 || N 5.335776 0.301263 0.193850 || C -3.326250 1.073676 0.428053 || C -3.895940 -0.154914 0.230380 || C -3.058438 -1.278730 -0.191694 || C -1.605778 -1.004472 -0.188262 || C -1.090879 0.299895 0.080407 || C 0.289509 0.492236 0.155518 || C 1.224805 -0.524762 -0.132168 || C 0.686065 -1.769856 -0.456738 || C -0.685055 -2.062993 -0.451936 || C 3.190651 0.801611 -0.825921 || C 4.407736 1.395756 -0.109927 || C 4.741991 -0.726448 1.055862 || C 3.533950 -1.327045 0.325602 || C 5.782261 -1.799021 1.375341 || C 5.106091 2.443999 -0.974681 || C -1.588863 2.745269 0.397450 || C -1.061477 3.440336 -0.825268 || C -2.418177 3.807289 -0.279104 || C -5.362846 -0.191842 0.430012 || H -3.963205 1.911208 0.682843 || H -2.077834 -3.477328 -0.848485 || H -0.402277 -3.986829 -1.064674 || H 2.450609 1.582323 -1.002062 || H 3.512267 0.399340 -1.802295 || H 4.030723 1.877969 0.812751 || H 4.365483 -0.293076 2.002819 || H 3.888102 -1.860246 -0.570376 || H 3.035699 -2.047167 0.977991 || H 5.357225 -2.580185 2.015496 || H 6.153701 -2.261976 0.454667 || H 6.638980 -1.365553 1.905676 || H 5.461330 1.998528 -1.910263 || H 5.972873 2.866005 -0.451582 || H 4.428255 3.271406 -1.213233 || H -1.130383 3.001281 1.347416 || H -1.038071 2.870757 -1.749818 || H -0.225686 4.120113 -0.691750 || H -2.540617 4.748297 0.249088 || H -3.287430 3.503510 -0.854074 || H 6.168096 0.680194 0.644692 || H -6.876469 -1.259391 0.463737 ===================================================================== Moxifloxacin Coordinates: Atom XYZ F 0.923779 -3.247018 -0.595877 || N -2.256856 1.245675 0.128950 || N 2.215811 -0.747115 -0.195297 || N 5.385102 0.938267 -1.094202 || O -6.299243 -1.363150 0.256644 || O -6.351990 0.849165 0.593635 || O -3.970460 -2.485499 -0.185057 || O 0.579042 1.408626 0.494405 || C -3.596497 1.056622 0.263134 || C -4.226418 -0.156171 0.210115 || C -3.455256 -1.351894 -0.054024 || C -2.004338 -1.153625 -0.131544 || C -1.178214 -2.274391 -0.307649 || C 0.182722 -2.135982 -0.360136 || C 0.842027 -0.890335 -0.168764 || C -0.001290 0.219385 0.095469 || C -1.411293 0.122908 0.016082 || C -5.717034 -0.165051 0.373460 || C -1.779507 2.615716 -0.035057 || C -1.198600 3.044114 -1.350801 || C -2.551439 3.557750 -0.926308 || C 0.926911 1.418704 1.884594 || C 2.878957 0.446031 -0.754309 || C 4.308376 -0.044729 -1.102440 || C 5.736144 1.486833 0.216939 || C 6.132922 0.344865 1.155702 || C 4.978977 -0.658626 1.285701 || C 4.540497 -1.188846 -0.091728 || C 3.170819 -1.872060 -0.076361 || H -5.588358 -2.039287 0.069150 || H -4.193582 1.949852 0.401481 || H -1.637204 -3.248309 -0.433243 || H -1.334850 3.036087 0.860735 || H -1.176959 2.307814 -2.148876 || H -0.337249 3.703958 -1.322414 || H -2.647219 4.586629 -0.591803 || H -3.419768 3.180130 -1.457413 || H 0.037350 1.282968 2.512699 || H 1.369083 2.398440 2.081524 || H 1.654909 0.632506 2.115985 || H 2.912685 1.269324 -0.034145 || H 2.339408 0.811269 -1.636739 || H 4.283119 -0.481379 -2.109228 || H 4.920999 2.069211 0.689204 || H 6.576761 2.175446 0.074559 || H 6.404381 0.747006 2.139238 || H 7.020112 -0.155884 0.747149 || H 4.128790 -0.166674 1.779723 || H 5.264843 -1.501136 1.927881 || H 5.308160 -1.872058 -0.472123 || H 3.084475 -2.567275 -0.918085 || H 2.982180 -2.435942 0.843254 || H 5.195949 1.682229 -1.761239 ===================================================================== Norfloxacin Coordinates: Atom XYZ F -1.957481 -2.741306 -0.015293 || N 1.621416 1.479946 -0.190582 || N -3.002243 -0.165638 -0.135207 || N -5.749616 0.521723 0.104256 || O 5.466601 -1.399519 -0.002467 || O 5.701553 0.822676 -0.138551 || O 3.034511 -2.378523 0.057817 || C 2.949827 1.207989 -0.165941 || C 3.485628 -0.048793 -0.085862 || C 2.612539 -1.202125 -0.015724 || C 0.247785 -1.951363 0.018399 || C -1.096934 -1.695966 -0.013042 || C -1.623812 -0.376499 -0.069182 || C -0.691809 0.668182 -0.119447 || C 0.695734 0.427766 -0.119416 || C 1.178641 -0.897522 -0.035570 || C 4.981618 -0.156451 -0.079206 || C 1.194704 2.890845 -0.233643 || C 0.853185 3.462838 1.143962 || C -3.482653 1.155539 -0.542184 || C -4.944478 1.066811 -0.985517 || C -5.302658 -0.828654 0.444760 || C -3.850892 -0.770433 0.911630 || H 4.696577 -2.034899 0.036211 || H 0.614633 -2.971011 0.055213 || H -1.061757 1.682653 -0.131831 || H 1.723722 3.418748 1.806272 || H 0.551114 4.511145 1.045046 || H 0.035539 2.914055 1.620603 || H 2.018616 3.452243 -0.680899 || H 0.350926 2.974680 -0.923979 || H 3.622492 2.057895 -0.217815 || H -3.793008 -0.165902 1.831811 || H -3.490773 -1.773121 1.132002 || H -5.924282 -1.215887 1.259663 || H -5.371226 -1.534105 -0.404179 || H -5.303569 2.073260 -1.228410 || H -4.991337 0.456018 -1.906706 || H -3.400829 1.888133 0.280138 || H -2.874644 1.506934 -1.381409 || H -6.731618 0.508641 -0.161861 ===================================================================== Method RB3LYP basis CC-pVDZ results ===================================================================== Cinoxacin Coordinates: Atom XYZ N -0.785847 1.439259 -0.297505 || N -2.023491 0.973340 -0.240956 || O -3.937420 -2.012972 0.121744 || O -4.609534 0.104326 -0.146829 || O -1.403389 -2.522871 0.206847 || O 3.749115 -1.673734 0.155195 || O 4.030633 0.610398 -0.124763 || C -3.718999 -0.703450 -0.039884 || C -2.249768 -0.309916 -0.077608 || C -1.183990 -1.301082 0.055831 || C 0.164328 -0.754966 -0.001146 || C 1.277913 -1.630216 0.117550 || C 2.525300 -1.070315 0.058935 || C 4.726403 -0.644726 -0.017919 || C 2.702985 0.318248 -0.109820 || C 1.654239 1.198622 -0.226781 || C 0.344846 0.639947 -0.173901 || C -0.718383 2.907818 -0.433229 || C -0.581109 3.622604 0.909431 || H 5.296735 -0.823089 -0.946012 || H 5.394738 -0.615435 0.857747 || H 1.099792 -2.696256 0.249521 || H 1.840552 2.262374 -0.346914 || H 0.105688 3.158381 -1.116611 || H -1.658230 3.186678 -0.924291 || H 0.351298 3.352941 1.429513 || H -0.580943 4.712568 0.750390 || H -1.429496 3.370477 1.563689 || H -3.052601 -2.473422 0.185881 ===================================================================== Nalidixic Acid Coordinates: Atom XYZ C -1.137064 3.280959 0.905356 || C -0.760184 2.651473 -0.433508 || N -0.142759 1.316620 -0.285497 || C 1.207140 1.195020 -0.238674 || C 1.877539 0.009047 -0.070243 || C 1.138823 -1.229690 0.075607 || C -0.323112 -1.082657 0.024582 || C -1.176106 -2.194435 0.146488 || C -2.545722 -2.013950 0.093530 || C -3.061165 -0.708355 -0.082138 || N -2.268400 0.359608 -0.198646 || C -0.937697 0.177065 -0.149344 || C -4.547196 -0.470597 -0.140546 || O 1.681625 -2.344551 0.232084 || C 3.378840 0.058832 -0.050573 || O 3.982929 -1.120384 0.114802 || O 3.993233 1.099222 -0.175703 || H -1.569061 4.280122 0.735248 || H -0.030365 3.274697 -0.969515 || H -1.647607 2.532673 -1.066105 || H 1.789531 2.111437 -0.348721 || H -0.719091 -3.176376 0.279937 || H -3.229198 -2.860003 0.185621 || H -5.027547 -0.770162 0.806062 || H -5.009984 -1.071351 -0.940757 || H -4.755228 0.591054 -0.323389 || H 3.272529 -1.819611 0.193516 || H -1.886296 2.667703 1.427183 || H -0.256448 3.395650 1.557238 ===================================================================== Oxolinic Acid Coordinates: Atom XYZ N 0.750179 1.516757 -0.293554 || C 2.007514 1.010473 -0.239883 || C 2.300254 -0.317439 -0.071902 || C 1.230150 -1.282325 0.066185 || C -0.130305 -0.729835 0.006535 || C -1.222111 -1.630552 0.125532 || C -2.488270 -1.111535 0.063710 || C -2.705334 0.264943 -0.111137 || C -1.678038 1.172999 -0.227807 || C -0.352479 0.660895 -0.168916 || O -3.696598 -1.751086 0.171903 || C -4.696088 -0.759407 -0.071343 || O -4.043229 0.522184 -0.124058 || C 0.588087 2.977195 -0.417491 || C 0.344293 3.676966 0.919711 || O 4.642898 0.106527 -0.162617 || C 3.749733 -0.709414 -0.043666 || O 3.980225 -2.013295 0.122026 || O 1.432811 -2.508262 0.223095 || H 2.830867 1.718751 -0.342588 || H -1.011095 -2.690117 0.261819 || H -1.900778 2.229067 -0.354249 || H -5.190393 -0.954045 -1.040665 || H -5.427649 -0.759761 0.751777 || H 1.509874 3.354663 -0.880674 || H -0.224278 3.179836 -1.130197 || H 1.186257 3.507624 1.608695 || H -0.574093 3.318294 1.408283 || H 0.245590 4.762256 0.758399 || H 3.091140 -2.470206 0.194322 ===================================================================== Pipemidic Acid Coordinates: Atom XYZ N -0.811974 0.484422 -0.339748 || C -1.633812 -0.583709 -0.262384 || N -1.236304 -1.876503 -0.086385 || C 0.067080 -2.075436 0.022174 || C 1.029749 -1.052232 -0.037327 || C 0.495500 0.236975 -0.228898 || N 1.368252 1.319962 -0.314307 || C 2.707678 1.101877 -0.196301 || C 3.305083 -0.117723 -0.005438 || C 2.475758 -1.336865 0.092628 || C 4.788212 -0.070673 0.080604 || O 5.370714 -1.269338 0.262461 || O 5.439853 0.957994 -0.003897 || N -2.975878 -0.361791 -0.360275 || C -3.953427 -1.452002 -0.367069 || C -5.088545 -1.140956 0.608219 || N -5.678816 0.153100 0.266023 || C -4.691035 1.223799 0.382888 || C -3.543744 0.963774 -0.595820 || O 2.894813 -2.478330 0.262730 || C 0.856861 2.692338 -0.482849 || C 0.481835 3.353676 0.841843 || H 3.343582 1.985660 -0.268129 || H 1.644381 3.263355 -0.995688 || H -0.014037 2.636652 -1.147227 || H 0.116545 4.376953 0.657777 || H -0.315052 2.789164 1.348516 || H 1.349941 3.417571 1.517302 || H 0.413474 -3.103407 0.166439 || H -4.372601 -1.550334 -1.386269 || H -3.437963 -2.380556 -0.103699 || H -4.683872 -1.172809 1.645318 || H -5.860316 -1.922451 0.523019 || H -2.751659 1.710534 -0.483808 || H -3.935297 1.010994 -1.629785 || H -5.168589 2.184377 0.131036 || H -4.265683 1.313380 1.408829 || H -6.472317 0.345273 0.877113 || H 6.326315 -1.078370 0.298112 ===================================================================== Piromidic Acid Coordinates: Atom XYZ O -5.061479 -1.336348 0.042103 || O -5.214989 0.884043 -0.199626 || O -2.694794 -2.413348 0.172363 || N 1.081823 0.522889 -0.135166 || N 1.482746 -1.855834 0.123969 || N -1.091337 1.366417 -0.240443 || N 3.218192 -0.345015 -0.050917 || C 1.885291 -0.556124 -0.021463 || C 0.177258 -2.050436 0.144474 || C -0.775688 -1.017024 0.025476 || C -2.213381 -1.265951 0.048982 || C -3.033374 -0.068489 -0.083874 || C -2.438509 1.156420 -0.216379 || C -0.231819 0.280523 -0.115414 || C -4.535087 -0.116535 -0.087406 || C -0.559727 2.739199 -0.349953 || C -0.263256 3.369386 1.008868 || C 4.213547 -1.415868 0.104678 || C 5.520494 -0.642418 0.323877 || C 5.306798 0.648108 -0.482476 || C 3.827047 0.975850 -0.238887 || H 0.503275 2.792437 1.546998 || H 0.113521 4.395156 0.867865 || H -1.169304 3.421472 1.633439 || H -1.310804 3.324687 -0.899284 || H 0.351355 2.688132 -0.958168 || H -3.073432 2.038426 -0.316804 || H -0.181004 -3.078059 0.259571 || H 3.942636 -2.077825 0.938124 || H 4.251950 -2.038862 -0.806879 || H 5.641591 -0.404640 1.394218 || H 6.403142 -1.215202 0.005032 || H 5.971960 1.469304 -0.178953 || H 5.476544 0.456073 -1.555255 || H 3.685675 1.596307 0.665001 || H 3.350918 1.507370 -1.075713 || H -4.305444 -1.988593 0.116971 ===================================================================== Rosoxacin Coordinates: Atom XYZ O 5.242890 -1.380871 0.142416 || O 5.426313 0.807508 -0.292984 || O 2.851376 -2.396831 0.368627 || N 1.323254 1.358383 -0.360811 || N -6.121435 0.074895 -0.080672 || C 2.659261 1.125100 -0.324323 || C 3.232658 -0.097089 -0.086809 || C 2.395317 -1.254615 0.148453 || C 0.944740 -0.996428 0.106864 || C 0.046772 -2.060710 0.309448 || C -1.321829 -1.862143 0.273616 || C -1.847007 -0.570204 0.038973 || C -0.966928 0.496643 -0.159936 || C 0.429403 0.301902 -0.136414 || C 4.733090 -0.169721 -0.091435 || C 0.858152 2.741206 -0.579763 || C 0.528555 3.483013 0.715337 || C -3.315939 -0.346271 0.002036 || C -3.905613 0.803663 0.552482 || C -5.291326 0.961090 0.485873 || C -5.556370 -1.021851 -0.603806 || C -4.184129 -1.279630 -0.587882 || H 1.662869 3.258743 -1.119672 || H -0.005970 2.714922 -1.258675 || H -0.273944 2.984933 1.280150 || H 1.414125 3.547893 1.366474 || H 0.198579 4.507827 0.482373 || H -1.381464 1.482560 -0.360061 || H -2.000123 -2.697235 0.454438 || H 0.477749 -3.044324 0.500145 || H 3.314210 1.979588 -0.502650 || H 4.479004 -2.012436 0.275747 || H -3.297843 1.558248 1.055680 || H -5.760772 1.850507 0.919590 || H -6.240269 -1.739414 -1.069292 || H -3.796360 -2.186934 -1.054621 ===================================================================== Ciprofloxacin Coordinates: Atom XYZ F -2.101044 -2.796090 -0.441858 || O 2.912571 -2.593849 -0.266424 || C 0.644333 0.255468 0.072243 || O 5.347630 -1.713314 -0.031120 || C -1.698606 -0.472778 -0.037339 || C 3.418593 -0.298836 0.093276 || C 2.918530 0.966374 0.255712 || C 1.090933 -1.075374 -0.093763 || C 2.517613 -1.417278 -0.106351 || C 0.128896 -2.093112 -0.250096 || N -3.070760 -0.213399 -0.054880 || C -3.511110 1.174315 -0.195982 || C -4.975828 1.215348 -0.634025 || N -5.793856 0.498970 0.339268 || C -5.388634 -0.903328 0.409796 || C -3.934478 -0.980921 0.863612 || N 1.596223 1.278728 0.223378 || C -0.735592 0.536302 0.114685 || O 5.661609 0.477316 0.307708 || C 4.910715 -0.462983 0.135628 || C 1.172527 2.646574 0.459063 || C 0.582521 3.456882 -0.672667 || C 1.954718 3.786589 -0.138323 || C -1.209828 -1.795574 -0.236075 || H 0.469064 -3.116955 -0.406011 || H -1.064539 1.556675 0.283375 || H 0.748745 2.798785 1.457048 || H 0.533878 2.975927 -1.651720 || H -0.252310 4.121699 -0.440461 || H 2.808944 3.551975 -0.775528 || H 2.081665 4.675994 0.481170 || H 3.615508 1.787877 0.416917 || H -3.605983 -2.024396 0.887861 || H -3.852672 -0.561338 1.887257 || H -5.482321 -1.432935 -0.564364 || H -6.021532 -1.426281 1.144079 || H -5.044567 0.788120 -1.659687 || H -5.304558 2.265683 -0.681795 || H -2.890253 1.666690 -0.958646 || H -3.404242 1.734291 0.757351 || H 4.545521 -2.300524 -0.154434 || H -6.778503 0.566200 0.082260 ===================================================================== Enoxacin Coordinates: Atom XYZ F -1.957275 -2.834854 0.000422 || O 3.069266 -2.405157 0.085069 || O 5.564777 1.066861 -0.187293 || O 5.531326 -1.171654 -0.030005 || N 1.484045 1.400053 -0.186665 || N -0.691421 0.557905 -0.086232 || N -2.917518 -0.147715 -0.058778 || N -5.651091 0.615966 0.005505 || C 2.824184 1.194753 -0.174247 || C 3.443820 -0.030034 -0.090333 || C 2.637858 -1.257464 0.004155 || C 1.177751 -0.989316 -0.009100 || C 0.260438 -2.055680 0.045048 || C -1.084583 -1.795098 0.021830 || C -1.569926 -0.452192 -0.019933 || C 0.623842 0.298932 -0.095932 || C 0.950335 2.773633 -0.230814 || C 0.622673 3.332268 1.152346 || C 4.927455 0.028389 -0.108533 || C -3.882505 -0.856429 0.799322 || C -5.279121 -0.784818 0.188205 || C -4.720983 1.276904 -0.906415 || C -3.310130 1.240783 -0.319786 || H 3.448230 2.087067 -0.241864 || H 0.639805 -3.078065 0.075361 || H 1.711288 3.390261 -0.730577 || H 0.053537 2.759498 -0.862214 || H 1.515698 3.351298 1.797346 || H 0.247301 4.364056 1.057511 || H -0.153857 2.727415 1.642842 || H -3.579186 -1.898783 0.923508 || H -3.904143 -0.372924 1.796477 || H -5.276940 -1.364177 -0.762465 || H -5.995102 -1.262866 0.875479 || H -4.693691 0.805288 -1.914958 || H -5.025903 2.327836 -1.034297 || H -2.592970 1.682357 -1.021235 || H -3.280527 1.835003 0.614766 || H -6.600986 0.679471 -0.360333 || H 6.485204 -0.970693 -0.053001 ===================================================================== Nadifloxacin Coordinates: Atom XYZ F -1.541735 -2.947779 0.324292 || O 6.046820 0.726682 -0.214555 || O 5.842055 -1.490263 0.023622 || O 3.445305 -2.499459 0.175565 || O -6.705719 0.561875 -0.288677 || N 1.948140 1.314000 -0.194289 || N -2.642455 -0.363030 -0.039700 || C 3.279005 1.073480 -0.191469 || C 3.845286 -0.171228 -0.073942 || C 2.999405 -1.336528 0.060734 || C 1.551386 -1.065678 0.047539 || C 0.656730 -2.141402 0.162713 || C -0.697689 -1.901708 0.159349 || C -1.245706 -0.606652 0.006269 || C -0.358832 0.481307 -0.112019 || C 1.040341 0.249732 -0.076333 || C 1.480952 2.723478 -0.244666 || C 0.146282 2.778031 -0.990767 || C -0.895472 1.876213 -0.328871 || C 1.438865 3.334118 1.161202 || C 5.343299 -0.257593 -0.096848 || C -3.494504 -1.284766 -0.805439 || C -4.816467 -0.594614 -1.149025 || C -5.530633 -0.129778 0.117320 || C -4.600169 0.752882 0.957534 || C -3.261548 0.059335 1.224696 || H -7.188452 0.821539 0.509718 || H -5.798445 -1.028089 0.714813 || H -3.700400 -2.217579 -0.245597 || H -5.468247 -1.286335 -1.706245 || H -4.633234 0.282562 -1.792133 || H -5.079746 1.006028 1.919995 || H -4.431752 1.695816 0.410301 || H -3.415011 -0.814850 1.894973 || H -2.575267 0.740690 1.748169 || H -1.213136 2.317545 0.633212 || H -1.810143 1.807529 -0.935452 || H -0.206055 3.820182 -1.022337 || H 2.237142 3.261154 -0.835725 || H 3.937509 1.938169 -0.292118 || H 5.070827 -2.122951 0.105345 || H 1.053598 -3.149660 0.279330 || H -2.960535 -1.567723 -1.724226 || H 0.309350 2.457215 -2.032978 || H 0.735399 2.802626 1.820015 || H 2.433189 3.297345 1.631781 || H 1.128360 4.389552 1.102951 ===================================================================== Fleroxacin Coordinates: Atom XYZ F -1.869616 -2.754562 0.392911 || F -0.811960 1.719445 -0.699978 || F 2.561531 3.404111 1.214487 || N 1.995397 1.148589 -0.523387 || N -2.762380 -0.209488 -0.126455 || N -5.572288 0.253872 -0.075094 || C 5.224358 -0.686253 0.006598 || C 3.739687 -0.471941 -0.078221 || C 2.784753 -1.535463 0.132336 || C 1.371574 -1.142434 0.009208 || C 0.991069 0.190177 -0.295042 || C 3.299006 0.787336 -0.382982 || C 1.738389 2.566326 -0.848247 || C 1.450636 3.414069 0.379351 || C -0.394644 0.460011 -0.376329 || C -1.399189 -0.489555 -0.133854 || C -0.940962 -1.803973 0.152392 || C 0.388937 -2.128126 0.214636 || C -3.655885 -0.944087 -1.030694 || C -5.044470 -1.065479 -0.410850 || C -4.678543 0.934425 0.856076 || C -3.286530 1.104014 0.246372 || C -6.933290 0.181290 0.432381 || O 5.600851 -1.932623 0.303009 || O 6.018897 0.211997 -0.184788 || O 3.111824 -2.711395 0.401025 || H 4.039886 1.570960 -0.540184 || H 0.920366 2.647918 -1.569785 || H 2.650763 2.943274 -1.329215 || H 1.248383 4.453989 0.069186 || H 0.585540 3.034552 0.944885 || H 0.711711 -3.140162 0.457374 || H -3.246514 -1.942243 -1.221530 || H -3.733504 -0.407440 -1.998126 || H -5.722754 -1.545196 -1.135038 || H -4.981773 -1.726822 0.484466 || H -4.589170 0.382820 1.821452 || H -5.092296 1.931430 1.079556 || H -3.354203 1.780625 -0.626746 || H -2.617737 1.561573 0.987366 || H -7.586602 -0.291282 -0.317973 || H -7.314798 1.196263 0.626070 || H -7.017934 -0.403406 1.377105 || H 4.773975 -2.484463 0.406161 ===================================================================== Lomefloxacin Coordinates: Atom XYZ F -1.831380 -2.551292 -0.147281 || F -0.727072 2.038555 0.015687 || O 6.087779 0.386016 -0.044954 || O 5.645453 -1.808823 -0.025124 || O 3.150825 -2.564275 -0.043206 || N 2.074585 1.418537 -0.111682 || N -2.692737 0.065015 -0.172610 || N -5.465431 0.503645 -0.376154 || C 3.372054 1.019422 -0.082977 || C 3.801182 -0.281057 -0.057947 || C 2.834440 -1.354278 -0.057809 || C 1.426899 -0.928313 -0.072936 || C 0.432870 -1.924411 -0.068639 || C -0.892777 -1.580049 -0.102441 || C -1.335806 -0.229668 -0.106118 || C -0.321262 0.739950 -0.070671 || C 1.061671 0.443898 -0.094474 || C -3.608566 -0.470782 0.842476 || C -4.989841 -0.741404 0.236085 || C -5.980113 -1.214743 1.295506 || C -4.568354 0.969941 -1.430318 || C -3.195109 1.272391 -0.830083 || C 1.834083 2.884080 -0.126231 || C 1.607550 3.473200 1.263894 || C 5.282646 -0.524149 -0.042374 || H 4.810689 -2.360460 -0.028198 || H 4.124056 1.809676 -0.090266 || H 0.744380 -2.968588 -0.071465 || H -3.718944 0.260145 1.669910 || H -3.195370 -1.398382 1.253937 || H -4.851695 -1.545078 -0.522576 || H -6.963155 -1.427002 0.843737 || H -6.122768 -0.441854 2.067700 || H -5.630840 -2.140580 1.779398 || H -4.439137 0.229672 -2.251372 || H -4.979530 1.893921 -1.867850 || H -2.497673 1.565043 -1.625800 || H -3.287580 2.114738 -0.118499 || H 0.993493 3.097230 -0.793049 || H 2.730857 3.325500 -0.582046 || H 1.487775 4.565605 1.183484 || H 2.466362 3.271608 1.923435 || H 0.699488 3.066675 1.730929 || H -6.401103 0.358865 -0.757347 ===================================================================== Sweidan Coordinates: Atom XYZ S -1.539302 5.711782 0.019289 || Cl -5.217889 -4.321626 -0.233517 || Cl 7.989603 -0.922672 0.882693 || F -5.503439 -1.390625 -0.385219 || O -2.603224 1.127641 1.589790 || O 0.549863 1.647550 -1.907290 || O 1.941735 0.998331 0.492389 || O 2.748917 -0.399999 -1.098398 || N -0.241228 -3.030743 -0.262266 || N -2.074027 3.184664 0.756808 || N -0.499003 3.447600 -0.976008 || C -1.568983 -2.606035 -0.199687 || C -1.857645 -1.209233 -0.202977 || C -0.787994 -0.212654 -0.237231 || C 0.532818 -0.747851 -0.387240 || C 0.742029 -2.109700 -0.400196 || C -2.606300 -3.562347 -0.194602 || C -3.926974 -3.153687 -0.229825 || C -4.224954 -1.779528 -0.295579 || C -3.221664 -0.840272 -0.287413 || C -1.032630 1.193378 -0.198604 || C -1.961212 1.769384 0.757778 || C -1.363136 4.036564 -0.069823 || C -0.255614 2.057623 -1.067650 || C -2.995462 3.739601 1.776827 || C -2.304636 3.992283 3.114429 || C 0.287799 4.289271 -1.907249 || C 1.622813 4.724734 -1.307485 || C 0.086647 -4.446595 -0.300998 || C 1.301861 -4.953105 0.432006 || C -0.077563 -5.289333 0.942024 || C 1.782902 0.086390 -0.284945 || C 3.980433 0.366520 -1.157239 || C 4.950154 0.041516 -0.027906 || C 5.390238 -1.424363 0.011308 || C 6.380047 -1.750214 1.120750 || H 1.749658 -2.507972 -0.482310 || H -2.385703 -4.625399 -0.173216 || H -3.507804 0.203410 -0.356509 || H -3.403765 4.668489 1.365902 || H -3.793669 2.998924 1.897658 || H -3.035207 4.397198 3.834044 || H -1.490937 4.725202 3.006100 || H -1.900030 3.056342 3.528440 || H -0.330380 5.157852 -2.158290 || H 0.452353 3.675014 -2.799168 || H 2.192067 5.302362 -2.054406 || H 2.223190 3.850203 -1.013758 || H 1.467517 5.363620 -0.425378 || H -0.153847 -4.912366 -1.261800 || H 1.888295 -5.729450 -0.062287 || H 1.887578 -4.243326 1.018758 || H -0.409479 -4.778270 1.848036 || H -0.458636 -6.304984 0.817355 || H 4.405802 0.100780 -2.135928 || H 3.721326 1.433679 -1.151814 || H 4.494149 0.331382 0.933009 || H 5.836360 0.684556 -0.164384 || H 5.823153 -1.722223 -0.959760 || H 4.509032 -2.072904 0.172997 || H 6.605783 -2.823988 1.161475 || H 6.017478 -1.420866 2.105086 ===================================================================== Hashimoto Coordinates: Atom XYZ F 1.543542 -3.222948 -0.132295 || O -6.098997 0.375452 -0.023677 || O -5.861729 -1.847315 -0.153193 || O -3.452821 -2.833924 -0.169287 || O 5.919325 -1.466569 0.767862 || N -2.008664 1.007849 0.103010 || N 2.603216 -0.591308 -0.083678 || C -3.335982 0.752889 0.066232 || C -3.884479 -0.501855 -0.031351 || C -3.022266 -1.661737 -0.091586 || C -1.578760 -1.372261 -0.064416 || C -0.665608 -2.435914 -0.137814 || C 0.684838 -2.175924 -0.112231 || C 1.213122 -0.863676 -0.055527 || C 0.305955 0.213184 0.017324 || C -1.087171 -0.047621 0.031719 || C -1.553869 2.403932 0.324804 || C -0.249998 2.631514 -0.461328 || C 0.815827 1.634707 0.008951 || C -1.482155 2.704466 1.827455 || C -5.380818 -0.604484 -0.068991 || C 3.464880 -1.404557 -0.955635 || C 4.762158 -0.640115 -1.232419 || C 5.491634 -0.291786 0.074186 || C 4.548184 0.448004 1.025825 || C 3.234548 -0.313333 1.219860 || C 0.219407 4.095150 -0.401618 || C 1.312389 4.437000 -1.419003 || H -4.006339 1.612688 0.118998 || H -1.043850 -3.456758 -0.187725 || H -2.335971 3.038017 -0.119635 || H -0.487898 2.400131 -1.516101 || H 1.167572 1.926333 1.016059 || H 1.709183 1.667938 -0.631151 || H -0.739329 2.073079 2.338300 || H -1.219536 3.758718 2.000355 || H -2.459665 2.520540 2.298733 || H 2.926651 -1.600484 -1.894223 || H 3.713049 -2.378235 -0.497828 || H 4.542499 0.290047 -1.784202 || H 5.419975 -1.251215 -1.876477 || H 6.362590 0.355279 -0.151137 || H 4.339200 1.449069 0.613035 || H 5.049101 0.578731 1.998264 || H 3.432602 -1.258329 1.763497 || H 2.539523 0.277385 1.833315 || H -0.650574 4.752931 -0.577423 || H 0.579750 4.329683 0.615578 || H 2.233472 3.857799 -1.246144 || H 0.977556 4.231085 -2.449550 || H 1.580238 5.503614 -1.362403 || H -5.080553 -2.473335 -0.175271 || H 6.479770 -1.980606 0.168198 ===================================================================== Ofloxacin Coordinates: Atom XYZ F -1.692191 -2.758263 -0.218230 || O 3.351259 -2.572617 -0.244350 || O 5.786805 -1.666120 -0.182551 || O 6.096065 0.538381 0.058100 || O -0.714117 1.858706 0.413860 || N 2.031579 1.293676 0.189097 || N -2.643201 -0.216489 0.102992 || N -5.473357 0.099996 0.057536 || C 5.347181 -0.414512 -0.037879 || C 3.353224 1.007575 0.136561 || H 4.047551 1.846539 0.212427 || C 3.853908 -0.261992 -0.003611 || C 2.952033 -1.394937 -0.109452 || C 0.557040 -2.091601 -0.129933 || H 0.882979 -3.122452 -0.263228 || C -0.777844 -1.769154 -0.088616 || C -1.268029 -0.444536 0.086913 || C -0.292634 0.564516 0.206546 || C 1.086960 0.265057 0.105934 || C 1.520323 -1.070951 -0.041536 || C 1.564400 2.692461 0.260222 || H 2.317192 3.248328 0.840752 || C 0.258416 2.685912 1.052185 || H 0.436543 2.326522 2.081647 || H -0.179130 3.691625 1.092380 || C 1.418895 3.314493 -1.131286 || H 2.366453 3.252080 -1.686598 || H 1.142473 4.377083 -1.040926 || H 0.637824 2.803205 -1.713278 || C -6.834550 -0.093462 -0.414591 || H -7.272313 0.875753 -0.702098 || H -7.452222 -0.520987 0.391187 || H -6.902361 -0.773957 -1.294758 || C -3.483070 -0.893598 1.095291 || H -3.576178 -0.262296 2.003047 || H -3.021652 -1.844659 1.383266 || C -4.872812 -1.148799 0.518891 || H -4.787273 -1.895850 -0.304080 || H -5.516658 -1.583300 1.301041 || C -4.627608 0.726513 -0.953847 || H -5.095670 1.674128 -1.267951 || H -4.524803 0.084484 -1.860323 || C -3.238118 1.024207 -0.388092 || H -2.600183 1.443284 -1.176452 || H -3.329499 1.778797 0.415900 || H 4.985106 -2.264200 -0.237934 ===================================================================== Pefloxacin Coordinates: Atom XYZ F -1.465103 -2.894249 0.547015 || O 5.836945 -1.199610 -0.138646 || O 5.963293 1.015405 -0.440284 || O 3.487348 -2.279365 0.142662 || N 1.848418 1.480143 -0.263103 || N -2.664421 -0.332228 0.145026 || N -5.454459 0.253833 -0.051070 || C 3.189510 1.275989 -0.310000 || C 3.798145 0.054985 -0.181389 || C 2.995571 -1.134997 0.019972 || C 1.547374 -0.906163 0.064620 || C 0.677874 -1.995974 0.248274 || C -0.682527 -1.812690 0.303424 || C -1.288274 -0.535023 0.142694 || C -0.409328 0.549435 -0.035379 || C 0.986786 0.388741 -0.068636 || C 1.346286 2.861693 -0.359642 || C 1.052633 3.497828 0.999143 || C 5.296025 0.014035 -0.267321 || C -3.626394 -1.396859 -0.145251 || C -4.845889 -0.803679 -0.851736 || C -4.489830 1.318312 0.196936 || C -3.261606 0.761417 0.913274 || C -6.681021 0.756091 -0.648746 || H 5.088500 -1.852351 -0.007530 || H 3.816503 2.155429 -0.465688 || H 1.105625 -2.990353 0.378659 || H -0.848510 1.531663 -0.189015 || H 0.456219 2.866935 -1.005323 || H 2.117185 3.438401 -0.889017 || H 0.287806 2.936557 1.556930 || H 0.688398 4.527920 0.857653 || H 1.962967 3.538295 1.617385 || H -3.953036 -1.904316 0.782529 || H -3.160683 -2.143795 -0.797032 || H -4.538772 -0.431692 -1.857967 || H -5.589469 -1.602346 -1.006295 || H -4.961885 2.085886 0.832060 || H -4.168759 1.814711 -0.750157 || H -2.525073 1.558915 1.069150 || H -3.571037 0.388232 1.911130 || H -7.135063 1.513090 0.010183 || H -7.402016 -0.067584 -0.769430 || H -6.522442 1.222128 -1.648618 ===================================================================== Sparfloxacin Coordinates: Atom XYZ F 0.812531 1.694692 0.540336 || F 1.519970 -2.805958 -0.804584 || O -6.029797 0.786745 0.725664 || O -5.929492 -1.408662 0.280140 || O -3.515131 -2.406504 -0.457914 || N -2.007509 1.354497 0.297883 || N -1.094217 -3.326601 -0.748468 || N 2.594551 -0.265255 -0.020086 || N 5.336078 0.303966 0.210179 || C -3.326763 1.073486 0.418402 || C -3.895278 -0.159691 0.231762 || C -3.054566 -1.288755 -0.172833 || C -1.604786 -1.001908 -0.199799 || C -1.089357 0.304999 0.066920 || C 0.293393 0.497159 0.138785 || C 1.228486 -0.526796 -0.140009 || C 0.690042 -1.772006 -0.470449 || C -0.684549 -2.063221 -0.471748 || C 3.200881 0.790917 -0.835487 || C 4.409234 1.392870 -0.112268 || C 4.737612 -0.722255 1.068770 || C 3.536478 -1.326925 0.331155 || C 5.776665 -1.790044 1.400516 || C 5.114525 2.435537 -0.975274 || C -1.589915 2.748324 0.395637 || C -1.085419 3.458444 -0.830657 || C -2.432376 3.820176 -0.250572 || C -5.365074 -0.195795 0.433810 || H -3.973795 1.912028 0.669818 || H -2.102633 -3.474786 -0.795874 || H -0.405462 -4.025855 -0.979459 || H 2.458624 1.573306 -1.029633 || H 3.536795 0.376822 -1.809429 || H 4.017162 1.883305 0.807520 || H 4.348471 -0.284896 2.016607 || H 3.901832 -1.865955 -0.564928 || H 3.031103 -2.050431 0.984002 || H 5.344872 -2.581430 2.033722 || H 6.168659 -2.248256 0.478402 || H 6.626910 -1.352325 1.949523 || H 5.497616 1.977945 -1.901477 || H 5.970345 2.875658 -0.436941 || H 4.431931 3.258221 -1.242033 || H -1.106810 2.993419 1.343404 || H -1.085034 2.894764 -1.766070 || H -0.243395 4.140786 -0.703247 || H -2.538874 4.758497 0.297222 || H -3.318020 3.523883 -0.815398 || H 6.162486 0.689613 0.670746 || H -6.877646 -1.258893 0.452105 ===================================================================== Moxifloxacin Coordinates: Atom XYZ F 0.921510 -3.257003 -0.585880 || N -2.255900 1.250056 0.129271 || N 2.217833 -0.754131 -0.180781 || N 5.388502 0.901556 -1.126549 || O -6.291617 -1.367705 0.238546 || O -6.364558 0.846388 0.562510 || O -3.978069 -2.481711 -0.179627 || O 0.588313 1.405320 0.490515 || C -3.597799 1.063330 0.254352 || C -4.230185 -0.150028 0.199476 || C -3.460086 -1.349362 -0.053336 || C -2.006932 -1.153444 -0.126109 || C -1.182251 -2.278508 -0.298050 || C 0.181098 -2.143998 -0.350382 || C 0.842054 -0.897849 -0.157429 || C 0.000573 0.217636 0.098103 || C -1.412349 0.124823 0.020395 || C -5.723212 -0.164704 0.353212 || C -1.773412 2.620106 -0.019073 || C -1.184348 3.060034 -1.329092 || C -2.538980 3.575528 -0.903750 || C 0.921594 1.425179 1.884658 || C 2.880243 0.417836 -0.783303 || C 4.312099 -0.080968 -1.106676 || C 5.734825 1.489786 0.167870 || C 6.127287 0.378180 1.142838 || C 4.971519 -0.616542 1.301687 || C 4.539789 -1.191320 -0.058608 || C 3.171999 -1.875269 -0.031715 || H -5.562531 -2.030568 0.059786 || H -4.202022 1.959687 0.388622 || H -1.648756 -3.255405 -0.423460 || H -1.328775 3.033515 0.887735 || H -1.165220 2.326037 -2.137391 || H -0.316808 3.720437 -1.287902 || H -2.628533 4.605955 -0.554089 || H -3.410966 3.204854 -1.445680 || H 0.016578 1.324021 2.509276 || H 1.393445 2.399136 2.077164 || H 1.626754 0.615990 2.138207 || H 2.907283 1.275739 -0.094481 || H 2.341441 0.747665 -1.687432 || H 4.292854 -0.554920 -2.102851 || H 4.914735 2.091265 0.623112 || H 6.580265 2.178151 0.008512 || H 6.401478 0.812082 2.118428 || H 7.018062 -0.141708 0.748780 || H 4.115618 -0.102965 1.776613 || H 5.252571 -1.441538 1.977584 || H 5.313777 -1.889047 -0.414877 || H 3.091118 -2.595154 -0.861221 || H 2.980468 -2.420933 0.905099 || H 5.196836 1.627370 -1.816161 ===================================================================== Norfloxacin Coordinates: Atom XYZ F -1.960703 -2.745630 -0.015175 || N 1.620842 1.483075 -0.190702 || N -3.005892 -0.164835 -0.135666 || N -5.752206 0.523273 0.106274 || O 5.453023 -1.410997 -0.002346 || O 5.709637 0.808817 -0.143968 || O 3.038740 -2.376658 0.060926 || C 2.950337 1.211403 -0.166825 || C 3.486765 -0.047012 -0.086064 || C 2.614305 -1.201556 -0.013627 || C 0.246739 -1.952685 0.020413 || C -1.100001 -1.698520 -0.012672 || C -1.627316 -0.377008 -0.071988 || C -0.693785 0.669377 -0.120418 || C 0.696384 0.430003 -0.118863 || C 1.179068 -0.897116 -0.033279 || C 4.983387 -0.163989 -0.081315 || C 1.196403 2.893704 -0.233428 || C 0.879114 3.476698 1.143695 || C -3.486899 1.155102 -0.542859 || C -4.948678 1.066342 -0.983942 || C -5.304990 -0.825853 0.445532 || C -3.853687 -0.768678 0.911000 || H 4.665796 -2.029277 0.037656 || H 0.617894 -2.976980 0.058894 || H -1.065877 1.688829 -0.137815 || H 1.761292 3.429238 1.800971 || H 0.584678 4.533393 1.041389 || H 0.056495 2.938276 1.638099 || H 2.018293 3.453032 -0.701243 || H 0.336088 2.977926 -0.912768 || H 3.629325 2.063834 -0.221744 || H -3.794836 -0.157359 1.834777 || H -3.493616 -1.776776 1.137180 || H -5.928609 -1.218265 1.264248 || H -5.372665 -1.535398 -0.408999 || H -5.308282 2.077736 -1.231375 || H -4.995965 0.450331 -1.909893 || H -3.404795 1.891418 0.284900 || H -2.875761 1.510368 -1.385558 || H -6.736404 0.509191 -0.160545 ===================================================================== Method RB3LYP basis STO-3G results ===================================================================== Cinoxacin Coordinates: Atom XYZ N -0.766435 1.515141 -0.307963 || N -2.133226 1.095299 -0.249217 || O -3.966655 -2.086795 0.141104 || O -4.801007 0.081659 -0.133487 || O -1.532918 -2.514195 0.203316 || O 3.774994 -1.831028 0.144845 || O 4.136962 0.588818 -0.153850 || C -3.832379 -0.713475 -0.030253 || C -2.324115 -0.235559 -0.083620 || C -1.242144 -1.259717 0.049067 || C 0.152036 -0.751210 -0.007651 || C 1.254866 -1.656018 0.110171 || C 2.540340 -1.129600 0.050710 || C 4.792184 -0.746919 0.012292 || C 2.755037 0.279311 -0.123027 || C 1.704727 1.188937 -0.238954 || C 0.371687 0.656223 -0.180111 || C -0.645235 3.017230 -0.431612 || C -0.371592 3.710381 0.936728 || H 5.434860 -0.949493 -0.883024 || H 5.432171 -0.725217 0.931799 || H 1.055625 -2.727777 0.242083 || H 1.897766 2.257502 -0.368625 || H 0.149879 3.247191 -1.166319 || H -1.617393 3.348799 -0.840692 || H 0.575118 3.361653 1.375138 || H -0.312741 4.799174 0.784537 || H -1.190872 3.494036 1.638367 || H -2.950278 -2.444125 0.189131 ===================================================================== Nalidixic Acid Coordinates: Atom XYZ C -0.708900 3.545674 0.885026 || C -0.807628 2.712859 -0.426291 || N -0.168623 1.350831 -0.283758 || C 1.234156 1.216869 -0.252233 || C 1.880588 0.017325 -0.089017 || C 1.104847 -1.234092 0.072729 || C -0.388022 -1.090742 0.035204 || C -1.257799 -2.206482 0.167864 || C -2.639098 -2.013650 0.120943 || C -3.160067 -0.695984 -0.062800 || N -2.377956 0.434493 -0.195826 || C -0.998639 0.191111 -0.139311 || C -4.682461 -0.463541 -0.123633 || O 1.692109 -2.378027 0.232562 || C 3.444955 -0.052515 -0.070876 || O 3.941434 -1.339808 0.107383 || O 4.167147 0.970617 -0.205386 || H -1.189122 4.523820 0.727758 || H -0.308453 3.234628 -1.265441 || H -1.863977 2.505742 -0.681187 || H 1.801536 2.154212 -0.376402 || H -0.814084 -3.204193 0.304572 || H -3.332495 -2.858246 0.220959 || H -5.160344 -0.793530 0.813862 || H -5.127080 -1.038191 -0.953134 || H -4.888542 0.605736 -0.275346 || H 3.053120 -1.947424 0.183880 || H -1.223570 3.026705 1.707377 || H 0.341940 3.710229 1.168075 ===================================================================== Oxolinic Acid Coordinates: Atom XYZ N 0.736900 1.577952 -0.316596 || C 2.054520 1.077468 -0.243741 || C 2.359315 -0.247874 -0.079514 || C 1.275592 -1.246153 0.045028 || C -0.126112 -0.722704 -0.016336 || C -1.211111 -1.647108 0.101390 || C -2.510582 -1.153327 0.046643 || C -2.756860 0.246811 -0.121583 || C -1.724675 1.178190 -0.237653 || C -0.379918 0.680962 -0.186542 || O -3.729193 -1.884839 0.143937 || C -4.770107 -0.823028 0.015918 || O -4.146901 0.528132 -0.146097 || C 0.543250 3.070932 -0.433574 || C 0.277440 3.750853 0.943753 || O 4.819602 0.066447 -0.122978 || C 3.848166 -0.729846 -0.023025 || O 3.978002 -2.103184 0.146518 || O 1.539556 -2.507678 0.199526 || H 2.850677 1.833496 -0.340328 || H -0.983884 -2.713778 0.231004 || H -1.946953 2.241506 -0.361016 || H -5.409715 -1.037393 -0.879096 || H -5.410376 -0.819640 0.935631 || H 1.469902 3.472698 -0.883018 || H -0.288354 3.262711 -1.136961 || H 1.125898 3.580019 1.623115 || H -0.635039 3.349634 1.408628 || H 0.153997 4.834755 0.795439 || H 2.953508 -2.451747 0.190946 ===================================================================== Pipemidic Acid Coordinates: Atom XYZ N -0.900862 0.552629 -0.479484 || C -1.714369 -0.587350 -0.430937 || N -1.353319 -1.947175 -0.222985 || C 0.000974 -2.104052 -0.062570 || C 0.966032 -1.063790 -0.092653 || C 0.442984 0.245704 -0.307163 || N 1.349488 1.356302 -0.361969 || C 2.732068 1.130208 -0.197140 || C 3.300170 -0.100319 0.014669 || C 2.449874 -1.355627 0.098777 || C 4.817755 -0.124268 0.155006 || O 5.306304 -1.446568 0.368104 || O 5.587494 0.870315 0.097538 || N -3.090341 -0.368165 -0.657887 || C -4.080326 -1.469521 -0.443155 || C -4.966668 -1.163642 0.809352 || N -5.638634 0.188374 0.613865 || C -4.551069 1.252276 0.584009 || C -3.655554 1.016120 -0.677885 || O 2.889864 -2.523141 0.301547 || C 0.817237 2.752661 -0.550715 || C 0.783941 3.558281 0.781996 || H 3.361984 2.033028 -0.259146 || H 1.452061 3.262165 -1.301103 || H -0.204985 2.621356 -0.951779 || H 0.384650 4.565867 0.588375 || H 0.137026 3.055411 1.516140 || H 1.795123 3.655149 1.205667 || H 0.356406 -3.137291 0.105227 || H -4.724472 -1.550677 -1.341218 || H -3.493224 -2.396995 -0.309281 || H -4.333805 -1.206251 1.723162 || H -5.758219 -1.931491 0.895792 || H -2.797939 1.712504 -0.701163 || H -4.268522 1.139957 -1.592936 || H -5.039412 2.242033 0.508757 || H -3.908823 1.244494 1.492381 || H -6.170005 0.364461 1.516944 || H 6.320240 -1.272401 0.436347 ===================================================================== Piromidic Acid Coordinates: Atom XYZ O -5.048182 -1.536879 0.033334 || O -5.412393 0.760612 -0.241278 || O -2.748386 -2.439845 0.177636 || N 1.147290 0.600430 -0.125856 || N 1.564442 -1.920488 0.160007 || N -1.102797 1.403990 -0.241587 || N 3.319483 -0.330921 -0.016895 || C 1.939676 -0.547249 0.003700 || C 0.205283 -2.074890 0.168865 || C -0.750220 -1.023361 0.039145 || C -2.220713 -1.262198 0.048956 || C -3.072938 -0.052543 -0.103735 || C -2.499968 1.184411 -0.234309 || C -0.210716 0.295138 -0.102985 || C -4.630685 -0.219088 -0.113033 || C -0.543921 2.802120 -0.345179 || C -0.691524 3.593006 0.987745 || C 4.328327 -1.434534 0.107430 || C 5.679492 -0.665364 0.269445 || C 5.445482 0.690594 -0.470627 || C 3.939642 1.019804 -0.210847 || H -0.149413 3.081945 1.797301 || H -0.269197 4.601615 0.859323 || H -1.750675 3.687789 1.271682 || H -1.070635 3.318298 -1.170886 || H 0.522986 2.665953 -0.603480 || H -3.118998 2.089254 -0.350999 || H -0.168473 -3.108705 0.284766 || H 4.085086 -2.078890 0.974317 || H 4.320613 -2.065881 -0.805498 || H 5.881472 -0.485154 1.338266 || H 6.522944 -1.231999 -0.156246 || H 6.106616 1.489113 -0.097726 || H 5.619133 0.567658 -1.552447 || H 3.804489 1.638117 0.701251 || H 3.455917 1.543822 -1.058222 || H -4.122409 -2.090195 0.113954 ===================================================================== Rosoxacin Coordinates: Atom XYZ O 5.257064 -1.513979 0.161238 || O 5.632109 0.760518 -0.257338 || O 2.945409 -2.394702 0.334193 || N 1.326574 1.414995 -0.374172 || N -6.258963 0.042515 -0.070832 || C 2.719369 1.187723 -0.325773 || C 3.289213 -0.037700 -0.099710 || C 2.432804 -1.223510 0.122088 || C 0.951428 -0.986789 0.085771 || C 0.050549 -2.067700 0.286344 || C -1.331087 -1.876889 0.256296 || C -1.871018 -0.573129 0.030242 || C -0.994728 0.512522 -0.165176 || C 0.418607 0.323860 -0.147729 || C 4.845861 -0.206781 -0.076457 || C 0.836200 2.829503 -0.575157 || C 0.497709 3.542629 0.768737 || C -3.368692 -0.359954 -0.001396 || C -3.962882 0.848941 0.441340 || C -5.361856 0.999246 0.392400 || C -5.636496 -1.126341 -0.496684 || C -4.248861 -1.364329 -0.478322 || H -0.295134 3.004597 1.308862 || H 1.390707 3.593738 1.409607 || H 0.152967 4.566858 0.558472 || H 1.645469 3.370124 -1.099703 || H -0.045017 2.802183 -1.242840 || H 3.347034 2.078013 -0.496201 || H 4.330202 -2.057663 0.265402 || H 0.485059 -3.061716 0.468519 || H -2.008277 -2.723180 0.425901 || H -1.410226 1.508041 -0.349056 || H -3.856459 -2.319806 -0.849590 || H -6.317704 -1.907110 -0.875087 || H -5.821246 1.938197 0.744758 || H -3.344022 1.662637 0.840355 ===================================================================== Ciprofloxacin Coordinates: Atom XYZ F 2.120935 -2.866293 0.376935 || O -3.022443 -2.594918 0.233385 || C -0.648497 0.277821 -0.071066 || O -5.369068 -1.847784 0.022765 || C 1.711036 -0.457639 0.039084 || C -3.491724 -0.243678 -0.108322 || C -2.995238 1.024488 -0.253728 || C -1.110610 -1.066843 0.081604 || C -2.570003 -1.387274 0.085129 || C -0.144522 -2.100847 0.218454 || N 3.125146 -0.186921 0.116873 || C 3.583630 1.233946 -0.085727 || C 5.074225 1.362406 0.365082 || N 5.934027 0.415622 -0.454695 || C 5.491888 -0.998139 -0.111333 || C 4.021870 -1.181102 -0.589789 || N -1.617002 1.336902 -0.208134 || C 0.744510 0.563000 -0.102205 || O -5.874903 0.413981 -0.316306 || C -5.034208 -0.509594 -0.147865 || C -1.174737 2.741135 -0.423768 || C -0.550765 3.534976 0.736256 || C -1.951472 3.884140 0.238209 || C 1.227955 -1.826254 0.211964 || H -0.497821 -3.134053 0.344132 || H 1.064387 1.595815 -0.249867 || H -0.770095 2.922868 -1.433861 || H -0.475868 3.031183 1.706543 || H 0.279811 4.210174 0.500500 || H -2.794424 3.622142 0.887490 || H -2.093077 4.798762 -0.348902 || H -3.667232 1.883276 -0.409298 || H 3.623050 -2.182354 -0.329365 || H 3.975547 -1.036104 -1.690030 || H 5.556168 -1.221783 0.976087 || H 6.144711 -1.706680 -0.655130 || H 5.133566 1.165971 1.458273 || H 5.420296 2.396251 0.176564 || H 2.962279 1.897934 0.541819 || H 3.485438 1.548571 -1.147256 || H -4.409297 -2.337333 0.136366 || H 6.910212 0.509287 -0.045414 ===================================================================== Enoxacin Coordinates: Atom XYZ F -2.046322 -2.863890 0.173341 || O 3.107722 -2.459862 0.103075 || O 5.766805 0.951499 -0.271919 || O 5.521145 -1.374682 -0.059228 || N 1.507698 1.435073 -0.205338 || N -0.745388 0.650755 -0.072165 || N -3.005442 -0.113943 -0.059272 || N -5.898037 0.581491 -0.163466 || C 2.895403 1.210990 -0.212165 || C 3.486560 -0.026028 -0.121848 || C 2.654177 -1.283203 0.008859 || C 1.152750 -0.994486 0.014500 || C 0.225406 -2.063114 0.113431 || C -1.152600 -1.810952 0.109762 || C -1.614417 -0.427336 0.024532 || C 0.606905 0.316247 -0.083482 || C 0.961178 2.837499 -0.249878 || C 1.071402 3.559998 1.125903 || C 5.008062 -0.047480 -0.162564 || C -4.012447 -1.025984 0.582125 || C -5.393681 -0.851727 -0.138286 || C -4.812242 1.460944 -0.759170 || C -3.412414 1.329470 -0.059073 || H 3.514672 2.118078 -0.308274 || H 0.609621 -3.091727 0.179316 || H 1.513653 3.394935 -1.030649 || H -0.098656 2.727629 -0.544591 || H 2.121796 3.631993 1.446647 || H 0.658779 4.576992 1.038288 || H 0.502321 3.011072 1.890857 || H -3.606856 -2.053494 0.480323 || H -4.120861 -0.784389 1.662553 || H -5.305013 -1.194176 -1.185685 || H -6.152983 -1.472731 0.373091 || H -4.708400 1.186781 -1.825107 || H -5.151453 2.512073 -0.697238 || H -2.636322 1.895220 -0.604454 || H -3.466395 1.724056 0.979402 || H -5.954028 0.869802 0.859367 || H 6.535590 -1.195388 -0.103524 ===================================================================== Nadifloxacin Coordinates: Atom XYZ F -1.659545 -2.892704 0.227181 || O 6.303446 0.503127 -0.113528 || O 5.817636 -1.775364 0.131059 || O 3.471176 -2.559071 0.207783 || O -6.974696 0.285279 -0.090023 || N 2.034082 1.358925 -0.219088 || N -2.699081 -0.132999 -0.187029 || C 3.411391 1.070373 -0.179926 || C 3.924444 -0.194586 -0.042191 || C 3.013793 -1.351983 0.076866 || C 1.544626 -1.049664 0.030810 || C 0.603546 -2.104180 0.125566 || C -0.779625 -1.846414 0.088589 || C -1.264984 -0.489408 -0.070675 || C -0.330880 0.570371 -0.153428 || C 1.073979 0.296165 -0.101530 || C 1.599105 2.810535 -0.312460 || C 0.227336 2.887931 -1.054963 || C -0.837563 2.008732 -0.342332 || C 1.579852 3.469087 1.106034 || C 5.469815 -0.436685 -0.014377 || C -3.531084 -1.198725 -0.881041 || C -4.975084 -0.657762 -1.113930 || C -5.652954 -0.267198 0.240465 || C -4.735183 0.758053 1.005129 || C -3.295329 0.183719 1.177390 || H 4.862775 -2.281524 0.183119 || H 4.078445 1.942823 -0.276836 || H 0.976382 -3.130891 0.246780 || H -1.089101 2.456087 0.637234 || H -0.099713 3.940837 -1.086307 || H 0.863728 2.960858 1.767534 || H 2.580228 3.412769 1.561265 || H 1.292474 4.527752 1.014603 || H -7.355220 0.481090 0.845569 || H -1.775317 1.962369 -0.923553 || H 0.366758 2.540726 -2.092785 || H 2.372304 3.315520 -0.926136 || H -3.562879 -2.144962 -0.299735 || H -3.050356 -1.413964 -1.853401 || H -5.577338 -1.430982 -1.621126 || H -4.937289 0.231414 -1.765298 || H -5.157894 0.977886 2.001733 || H -4.690719 1.699946 0.433083 || H -3.330934 -0.720052 1.826105 || H -2.643601 0.929114 1.669007 || H -5.743545 -1.185898 0.871023 ===================================================================== Fleroxacin Coordinates: Atom XYZ F -1.973049 -2.975476 0.031753 || F -0.901290 1.816503 -0.137894 || F 3.840396 3.472185 0.147685 || N 1.910082 1.155877 -0.168503 || N -2.943552 -0.225821 -0.163555 || N -5.811462 0.379680 -0.127795 || C 5.234009 -0.845660 0.132771 || C 3.710355 -0.502989 0.022488 || C 2.725004 -1.607926 0.025186 || C 1.280902 -1.220671 -0.049132 || C 0.881065 0.150225 -0.137195 || C 3.274115 0.789956 -0.089148 || C 1.615586 2.602418 -0.488151 || C 2.454303 3.575445 0.422453 || C -0.525069 0.472437 -0.160032 || C -1.549119 -0.539851 -0.169519 || C -1.080351 -1.921180 -0.055619 || C 0.283356 -2.225738 -0.000836 || C -3.961773 -1.284755 -0.486924 || C -5.274650 -0.980047 0.297700 || C -4.766978 1.424980 0.235646 || C -3.448951 1.136419 -0.549520 || C -7.073082 0.666675 0.661506 || O 5.490177 -2.211126 0.207746 || O 6.130453 0.039444 0.149500 || O 3.102479 -2.847394 0.099496 || H 3.936405 1.682865 -0.086205 || H 0.524001 2.721179 -0.326953 || H 1.856710 2.793728 -1.553898 || H 2.102968 4.617629 0.226617 || H 2.256462 3.337321 1.495517 || H 0.603728 -3.273129 0.088507 || H -3.510699 -2.256387 -0.203721 || H -4.179006 -1.281642 -1.576032 || H -6.036984 -1.740751 0.044396 || H -5.075207 -1.034873 1.390997 || H -4.548794 1.447595 1.326596 || H -5.159475 2.415860 -0.061386 || H -3.658294 1.170663 -1.639891 || H -2.651433 1.862846 -0.308146 || H -7.827960 -0.097875 0.409840 || H -7.457965 1.657438 0.364751 || H -6.917125 0.661854 1.761130 || H 4.505478 -2.657206 0.168966 ===================================================================== Lomefloxacin Coordinates: Atom XYZ F -1.837138 -2.643572 0.336593 || F -0.738052 2.101547 -0.310861 || O 6.270331 0.238800 -0.419371 || O 5.619851 -1.990849 -0.113112 || O 3.230912 -2.582272 0.134629 || N 2.077278 1.436981 -0.218512 || N -2.782538 0.115873 0.101029 || N -5.670519 0.694360 -0.370477 || C 3.429952 1.034919 -0.267947 || C 3.853426 -0.263743 -0.174899 || C 2.862025 -1.343187 0.017154 || C 1.426562 -0.928106 0.055710 || C 0.421431 -1.917428 0.191293 || C -0.938113 -1.596343 0.223762 || C -1.395574 -0.210577 0.114061 || C -0.363414 0.777883 -0.077100 || C 1.041517 0.445531 -0.071134 || C -3.825011 -0.885783 0.505669 || C -5.097085 -0.718365 -0.407377 || C -6.210074 -1.727787 0.004889 || C -4.561934 1.683550 -0.683012 || C -3.283478 1.525792 0.214443 || C 1.792626 2.922749 -0.154102 || C 2.188836 3.536222 1.221555 || C 5.372723 -0.629586 -0.251460 || H 4.632160 -2.417172 0.011194 || H 4.151692 1.858093 -0.396436 || H 0.734333 -2.967993 0.269341 || H -4.110392 -0.722371 1.567721 || H -3.356699 -1.885027 0.405950 || H -4.795548 -0.908171 -1.456644 || H -7.090852 -1.594142 -0.640381 || H -6.513428 -1.564699 1.050785 || H -5.846889 -2.761793 -0.096784 || H -4.278485 1.547518 -1.743040 || H -4.969979 2.704155 -0.556455 || H -2.459679 2.188837 -0.108526 || H -3.538714 1.751044 1.272981 || H 0.701986 3.009228 -0.327370 || H 2.354145 3.408028 -0.974803 || H 1.959783 4.613225 1.216215 || H 3.264260 3.406773 1.416035 || H 1.622324 3.058685 2.035174 || H -5.908114 0.863630 0.652984 ===================================================================== Sweidan Coordinates: Atom XYZ S 3.054693 -5.247613 -0.540522 || Cl 3.959866 5.388233 -1.126413 || Cl -8.508298 -0.275500 -0.679698 || F 4.681518 2.549186 -1.852431 || O 3.504449 -0.409474 0.864738 || O -0.882659 -2.085821 -0.570021 || O -1.763047 -1.262085 1.777503 || O -2.920503 -0.371585 -0.114987 || N -0.362662 2.967955 0.612800 || N 3.148077 -2.649642 0.251675 || N 1.001450 -3.462145 -0.444552 || C 0.968674 2.846943 0.092227 || C 1.486444 1.538491 -0.210257 || C 0.687830 0.298882 0.073736 || C -0.731314 0.544059 0.379017 || C -1.180591 1.820740 0.641009 || C 1.729682 4.024321 -0.168743 || C 2.980257 3.914221 -0.779164 || C 3.490543 2.634738 -1.188594 || C 2.730804 1.480212 -0.903983 || C 1.248945 -0.999793 0.028175 || C 2.691293 -1.251246 0.389972 || C 2.401786 -3.773089 -0.244907 || C 0.361422 -2.159828 -0.301940 || C 4.592192 -2.867604 0.619641 || C 4.763654 -3.606127 1.980099 || C 0.095977 -4.575929 -0.903371 || C -0.796542 -5.124276 0.249178 || C -0.945018 4.299815 0.930485 || C -1.827665 4.445890 2.175129 || C -0.435762 5.073805 2.156571 || C -1.765496 -0.568036 0.730575 || C -3.985896 -1.333594 0.260372 || C -5.358462 -0.591510 0.304049 || C -5.725049 0.022894 -1.080270 || C -7.062041 0.817541 -1.061316 || H -2.215700 2.012668 0.957617 || H 1.331851 5.009726 0.095705 || H 3.116617 0.516839 -1.253146 || H 5.075063 -3.444982 -0.192302 || H 5.013459 -1.845161 0.681219 || H 5.835167 -3.701176 2.213852 || H 4.323363 -4.612958 1.920316 || H 4.272905 -3.044046 2.788481 || H 0.783281 -5.362769 -1.275453 || H -0.535315 -4.184762 -1.723602 || H -1.433443 -5.936730 -0.133465 || H -1.440198 -4.324410 0.645203 || H -0.172124 -5.519053 1.064592 || H -1.220235 4.884944 0.036553 || H -2.704736 5.098163 2.093314 || H -1.970108 3.561389 2.806446 || H 0.338719 4.594506 2.766363 || H -0.344767 6.162458 2.065695 || H -4.015471 -2.149773 -0.493621 || H -3.731164 -1.769885 1.251275 || H -5.319478 0.206813 1.065463 || H -6.142478 -1.307639 0.606415 || H -5.786797 -0.774262 -1.840921 || H -4.927151 0.722128 -1.392205 || H -7.270114 1.273806 -2.046795 || H -7.054541 1.606247 -0.286362 ===================================================================== Hashimoto Coordinates: Atom XYZ F 1.672356 -3.167083 -0.251926 || O -6.331334 0.131748 0.058009 || O -5.816946 -2.147885 -0.101536 || O -3.462564 -2.903339 -0.175388 || O 5.867418 -1.826270 0.749207 || N -2.072922 1.045608 0.091306 || N 2.675059 -0.360257 -0.187134 || C -3.446285 0.738142 0.086267 || C -3.943750 -0.537605 -0.002877 || C -3.019159 -1.686406 -0.093826 || C -1.554226 -1.362741 -0.093426 || C -0.598680 -2.403430 -0.194005 || C 0.780871 -2.123786 -0.194390 || C 1.248533 -0.752859 -0.115141 || C 0.299094 0.291733 -0.002958 || C -1.100548 -0.009102 0.012295 || C -1.648674 2.491092 0.286056 || C -0.302544 2.730638 -0.489074 || C 0.785287 1.749132 0.045623 || C -1.604860 2.830720 1.812116 || C -5.485905 -0.800286 -0.011900 || C 3.522775 -1.300481 -1.029738 || C 4.948128 -0.693253 -1.201001 || C 5.636786 -0.485147 0.189176 || C 4.703764 0.396494 1.101673 || C 3.283059 -0.235969 1.204272 || C 0.141154 4.231239 -0.410459 || C 1.263598 4.582546 -1.429015 || H -4.855239 -2.643106 -0.143980 || H -4.124019 1.605293 0.151575 || H -0.956206 -3.440857 -0.254548 || H -1.378468 3.897791 1.952624 || H -2.584932 2.618238 2.265501 || H -0.842340 2.231123 2.329314 || H 2.175669 4.000344 -1.231155 || H 0.934052 4.372112 -2.457943 || H 1.515870 5.651667 -1.358371 || H 0.488744 4.460432 0.611316 || H -0.736852 4.870114 -0.611838 || H -2.444847 3.100221 -0.187609 || H 1.055086 2.031001 1.080393 || H 1.710643 1.807879 -0.552959 || H 2.620318 0.404779 1.813884 || H 3.360776 -1.228397 1.701044 || H 3.599594 -2.311269 -0.577274 || H 3.032826 -1.398663 -2.016192 || H 4.880625 0.277441 -1.720232 || H 5.560309 -1.375616 -1.815525 || H 5.137304 0.485989 2.113907 || H 4.630135 1.409269 0.670739 || H 6.355494 -1.602334 1.626160 || H 6.599818 0.060564 0.037657 || H -0.503620 2.484221 -1.548683 ===================================================================== Ofloxacin Coordinates: Atom XYZ F 1.531644 -3.031202 0.080823 || O -3.551453 -2.505355 0.146538 || O -5.867804 -1.647054 0.171470 || O -6.290397 0.652856 0.033944 || O 0.846823 1.864467 -0.233365 || N -1.995149 1.369476 -0.154138 || N 2.703511 -0.375087 -0.254322 || N 5.609145 0.002323 -0.109458 || C -5.484188 -0.315274 0.070335 || C -3.383440 1.133398 -0.082434 || H -4.015406 2.036257 -0.110687 || C -3.932691 -0.118095 0.005819 || C -3.052614 -1.310404 0.049922 || C -0.658343 -2.127536 0.037834 || H -1.041383 -3.151401 0.146410 || C 0.722446 -1.911913 -0.027457 || C 1.292680 -0.571740 -0.199462 || C 0.342885 0.514859 -0.214685 || C -1.068785 0.272058 -0.124911 || C -1.582763 -1.056425 -0.022304 || C -1.473311 2.783221 -0.146839 || H -2.202562 3.402758 -0.707356 || C -0.109639 2.756031 -0.916577 || H -0.278881 2.440108 -1.969577 || H 0.353576 3.762714 -0.906473 || C -1.311310 3.329002 1.307398 || H -2.263920 3.247201 1.852072 || H -1.010132 4.387205 1.271948 || H -0.539253 2.755160 1.841696 || C 6.850936 0.242877 0.725500 || H 7.329174 1.177665 0.385959 || H 7.552336 -0.593871 0.565135 || H 6.642972 0.326747 1.813351 || C 3.644965 -1.528551 -0.454102 || H 3.912416 -1.611743 -1.528560 || H 3.105609 -2.442572 -0.136375 || C 4.942508 -1.277773 0.374835 || H 4.690478 -1.241930 1.458086 || H 5.649370 -2.112794 0.209871 || C 4.637795 1.149613 0.130057 || H 5.123720 2.082488 -0.213098 || H 4.377528 1.267021 1.205510 || C 3.333362 0.914814 -0.695434 || H 2.581944 1.711923 -0.533632 || H 3.590407 0.856027 -1.774167 || H -4.925666 -2.183410 0.174238 ===================================================================== Pefloxacin Coordinates: Atom XYZ F -1.594597 -2.842513 0.072291 || O 5.839051 -1.484750 0.009936 || O 6.259548 0.814060 -0.151755 || O 3.521161 -2.340040 0.063947 || N 1.963061 1.547808 -0.235501 || N -2.716025 -0.209238 -0.180022 || N -5.566192 0.358198 0.280700 || C 3.351979 1.296698 -0.197981 || C 3.901183 0.045230 -0.105351 || C 3.023793 -1.143745 -0.022714 || C 1.553230 -0.880803 -0.042073 || C 0.634160 -1.962048 0.040931 || C -0.748962 -1.752611 0.017648 || C -1.290951 -0.398501 -0.070582 || C -0.371116 0.671422 -0.141623 || C 1.035911 0.450403 -0.140722 || C 1.497149 2.982471 -0.276374 || C 1.150800 3.542298 1.136925 || C 5.453812 -0.152810 -0.086056 || C -3.564759 -1.083989 0.715810 || C -5.042754 -1.068598 0.227483 || C -4.738177 1.172054 -0.699231 || C -3.242250 1.199395 -0.247873 || C -7.006903 0.363833 -0.190901 || H 4.897133 -2.020025 0.044790 || H 3.992841 2.191238 -0.261443 || H 1.035066 -2.983281 0.108766 || H -0.751183 1.692740 -0.183675 || H 0.624824 3.048896 -0.952906 || H 2.321120 3.567960 -0.724230 || H 0.342081 2.959073 1.601196 || H 0.826068 4.590166 1.043797 || H 2.035549 3.502008 1.789832 || H -3.522895 -0.724757 1.766086 || H -3.121809 -2.098616 0.652242 || H -5.104722 -1.506007 -0.793587 || H -5.657168 -1.685905 0.909457 || H -5.129332 2.206875 -0.704257 || H -4.795972 0.772235 -1.736056 || H -2.657467 1.760400 -0.999053 || H -3.156704 1.716893 0.732262 || H -7.381878 1.401464 -0.168164 || H -7.607261 -0.246628 0.505185 || H -7.137784 -0.037839 -1.218011 ===================================================================== Sparfloxacin Coordinates: Atom XYZ F 0.722273 2.064258 -0.373355 || F 1.763743 -2.733779 -0.976645 || O -6.030800 0.395097 1.136294 || O -5.541255 -1.891581 0.904596 || O -3.182787 -2.655084 0.067522 || N -2.020493 1.401312 -0.000863 || N -0.950294 -3.306511 -0.678836 || N 2.758024 0.039005 -0.856754 || N 5.039926 0.234734 1.126405 || C -3.317687 1.007500 0.362187 || C -3.754178 -0.296599 0.429898 || C -2.823428 -1.404728 0.067361 || C -1.439439 -0.979737 -0.269873 || C -1.007698 0.383868 -0.240911 || C 0.364740 0.720997 -0.416083 || C 1.378510 -0.304452 -0.625717 || C 0.913343 -1.659774 -0.721409 || C -0.466482 -2.007707 -0.552261 || C 3.282265 1.373033 -0.399266 || C 3.948319 1.294435 1.028733 || C 4.468180 -1.102334 0.667479 || C 3.801308 -1.041659 -0.761247 || C 5.599664 -2.173694 0.701155 || C 4.546665 2.675705 1.433287 || C -1.721814 2.858875 -0.102106 || C -1.469157 3.494762 -1.477523 || C -2.766267 3.792683 -0.728730 || C -5.200050 -0.507640 0.853618 || H -4.008938 1.831656 0.598787 || H -2.009212 -3.304479 -0.311999 || H -0.249085 -4.065686 -0.528063 || H 2.409760 2.055707 -0.388042 || H 4.034263 1.713678 -1.138177 || H 3.166765 1.006483 1.760154 || H 3.685348 -1.375817 1.403075 || H 4.577889 -0.833751 -1.523481 || H 3.277443 -1.994027 -0.982322 || H 5.194936 -3.167882 0.457354 || H 6.386444 -1.928756 -0.029251 || H 6.051827 -2.209386 1.703448 || H 5.319052 2.988168 0.713362 || H 5.005594 2.607542 2.430799 || H 3.759236 3.444573 1.455132 || H -1.145037 3.252127 0.751442 || H -1.534856 2.837706 -2.352279 || H -0.698436 4.271235 -1.541186 || H -2.897381 4.777492 -0.265940 || H -3.686616 3.348069 -1.123373 || H 5.742185 0.500936 0.371564 || H -6.527497 -1.838342 1.200497 ===================================================================== Moxifloxacin Coordinates: Atom XYZ F 0.962484 -3.330600 -0.302619 || N -2.307951 1.286796 0.184166 || N 2.265622 -0.707565 0.053228 || N 5.416459 0.918364 -1.315375 || O -6.340407 -1.544270 -0.016303 || O -6.636164 0.751839 0.339637 || O -4.071030 -2.500285 -0.243152 || O 0.586853 1.530238 0.496942 || C -3.708155 1.097503 0.229340 || C -4.324344 -0.120260 0.113488 || C -3.513046 -1.338998 -0.084747 || C -2.027434 -1.157819 -0.069521 || C -1.191289 -2.297975 -0.172580 || C 0.207299 -2.190451 -0.164005 || C 0.837635 -0.890362 -0.000366 || C -0.005668 0.250768 0.204861 || C -1.436382 0.137120 0.093467 || C -5.883531 -0.243097 0.161641 || C -1.788651 2.686368 0.158463 || C -1.157253 3.244357 -1.124706 || C -2.531726 3.738255 -0.677805 || C 1.108429 1.483083 1.885609 || C 2.863098 0.446236 -0.739102 || C 4.282186 -0.076199 -1.212249 || C 5.813726 1.465501 0.042073 || C 6.310456 0.288633 0.932809 || C 5.161645 -0.740275 1.144420 || C 4.595982 -1.251675 -0.219673 || C 3.189000 -1.903804 -0.048407 || H -5.430239 -2.118412 -0.138573 || H -4.298591 2.018014 0.359238 || H -1.666944 -3.281857 -0.286351 || H -1.362726 3.019311 1.118200 || H -1.123485 2.580914 -1.996323 || H -0.288066 3.902019 -1.012997 || H -2.621375 4.743262 -0.249919 || H -3.396993 3.414675 -1.267025 || H 0.291014 1.359843 2.627192 || H 1.606757 2.455841 2.058894 || H 1.843748 0.663427 2.020457 || H 2.954364 1.343961 -0.098622 || H 2.220296 0.709046 -1.601579 || H 4.158198 -0.502299 -2.228168 || H 4.989994 2.001450 0.563552 || H 6.631698 2.190567 -0.129214 || H 6.651417 0.678000 1.907576 || H 7.167194 -0.199574 0.438527 || H 4.345695 -0.263875 1.714450 || H 5.523196 -1.600183 1.733886 || H 5.306550 -1.960455 -0.679386 || H 2.948305 -2.544949 -0.921229 || H 3.109555 -2.516733 0.869425 || H 5.033311 1.738624 -1.867633 ===================================================================== Norfloxacin Coordinates: Atom XYZ F -1.978764 -2.795976 0.059685 || N 1.642708 1.542738 -0.236656 || N -3.061279 -0.147926 -0.208217 || N -5.891898 0.462475 0.230436 || O 5.473228 -1.545132 0.032521 || O 5.927733 0.747075 -0.130471 || O 3.142934 -2.366675 0.076762 || C 3.027659 1.271652 -0.191419 || C 3.558331 0.012555 -0.094396 || C 2.663431 -1.163443 -0.014281 || C 0.262139 -1.947148 0.038794 || C -1.117664 -1.718098 0.007099 || C -1.639946 -0.356700 -0.088273 || C -0.704458 0.699915 -0.155469 || C 0.699272 0.458952 -0.145415 || C 1.196953 -0.879337 -0.041536 || C 5.107769 -0.207939 -0.067289 || C 1.198041 2.984068 -0.279742 || C 0.853456 3.548911 1.131988 || C -3.566649 1.268252 -0.295579 || C -5.057775 1.253129 -0.763081 || C -5.400983 -0.975915 0.179890 || C -3.928732 -1.009051 0.684464 || H 4.523545 -2.066662 0.063749 || H 0.648063 -2.973833 0.111051 || H -1.069927 1.726397 -0.201707 || H 1.734553 3.495645 1.788879 || H 0.544493 4.601408 1.037497 || H 0.034198 2.977559 1.592543 || H 2.032637 3.557310 -0.723746 || H 0.329966 3.063347 -0.960315 || H 3.681711 2.156749 -0.252719 || H -3.893670 -0.644264 1.732974 || H -3.495933 -2.028449 0.629678 || H -6.033474 -1.581430 0.856086 || H -5.450804 -1.416960 -0.839709 || H -5.438916 2.291553 -0.787088 || H -5.102410 0.838501 -1.794167 || H -3.486498 1.793614 0.680732 || H -2.964161 1.812825 -1.044705 || H -6.867422 0.438509 -0.190159 ===================================================================== Method RB3PW91 basis 6-311+G(2d,2p) results ===================================================================== Cinoxacin Coordinates: Atom XYZ N -0.777235 1.431947 -0.290892 || N -2.005277 0.971388 -0.238158 || O -3.918975 -1.988462 0.118966 || O -4.587506 0.118248 -0.148095 || O -1.409660 -2.505103 0.206910 || O 3.716867 -1.672134 0.163450 || O 4.003057 0.597385 -0.117142 || C -3.702798 -0.686542 -0.041070 || C -2.238896 -0.302395 -0.075948 || C -1.183400 -1.290050 0.057324 || C 0.158062 -0.752048 0.001882 || C 1.262575 -1.624716 0.119843 || C 2.501263 -1.069967 0.060166 || C 4.691995 -0.655790 -0.040401 || C 2.681452 0.309783 -0.108008 || C 1.642863 1.186772 -0.222157 || C 0.341010 0.633219 -0.169845 || C -0.697861 2.891106 -0.431048 || C -0.526851 3.602767 0.901215 || H 5.217324 -0.833122 -0.981765 || H 5.379936 -0.634618 0.804713 || H 1.085029 -2.682157 0.252333 || H 1.824762 2.242806 -0.338935 || H 0.106776 3.128697 -1.126720 || H -1.635123 3.178278 -0.900571 || H 0.392407 3.309064 1.408644 || H -0.495234 4.680900 0.739580 || H -1.368096 3.382048 1.557943 || H -3.036948 -2.447550 0.183704 ===================================================================== Nalidixic Acid Coordinates: Atom XYZ C -1.104744 3.270447 0.905383 || C -0.755985 2.635068 -0.429832 || N -0.144770 1.305888 -0.284514 || C 1.194651 1.184973 -0.240006 || C 1.863716 0.007203 -0.072017 || C 1.129975 -1.222296 0.076690 || C -0.323882 -1.078351 0.026826 || C -1.169635 -2.181740 0.149704 || C -2.532688 -2.004472 0.096707 || C -3.046333 -0.710600 -0.080771 || N -2.255859 0.351393 -0.197940 || C -0.936635 0.174349 -0.148064 || C -4.521583 -0.459007 -0.144022 || O 1.673531 -2.329967 0.234210 || C 3.356580 0.057036 -0.053765 || O 3.952535 -1.117544 0.112075 || O 3.970228 1.090259 -0.179934 || H -1.533449 4.259705 0.739645 || H -0.040037 3.246128 -0.978312 || H -1.645475 2.518299 -1.043474 || H 1.769013 2.096232 -0.350711 || H -0.719540 -3.157026 0.283780 || H -3.207790 -2.844385 0.188970 || H -5.090582 -1.385066 -0.087028 || H -4.776661 0.055386 -1.071607 || H -4.828128 0.190433 0.677984 || H 3.243134 -1.812265 0.192263 || H -1.837184 2.668140 1.441215 || H -0.219871 3.385793 1.532637 ===================================================================== Oxolinic Acid Coordinates: Atom XYZ N 0.742835 1.507136 -0.289533 || C 1.992006 1.009364 -0.237966 || C 2.287469 -0.310300 -0.071418 || C 1.226593 -1.270759 0.065166 || C -0.126942 -0.726561 0.007588 || C -1.210569 -1.623274 0.126020 || C -2.467376 -1.107833 0.062719 || C -2.685161 0.259887 -0.110655 || C -1.666691 1.163427 -0.223695 || C -0.349922 0.654478 -0.166238 || O -3.668397 -1.744858 0.177370 || C -4.664028 -0.762917 -0.082823 || O -4.016611 0.514491 -0.117238 || C 0.574311 2.958752 -0.416651 || C 0.316050 3.653411 0.911850 || O 4.619046 0.112559 -0.159446 || C 3.729449 -0.698242 -0.042905 || O 3.954173 -1.995261 0.120628 || O 1.434387 -2.490584 0.219638 || H 2.804814 1.716981 -0.339365 || H -1.001589 -2.674666 0.262634 || H -1.883096 2.212421 -0.345913 || H -5.127012 -0.954640 -1.054859 || H -5.401001 -0.768626 0.719463 || H 1.489601 3.337635 -0.868336 || H -0.224202 3.153471 -1.132451 || H 1.151491 3.500909 1.595478 || H -0.587690 3.282614 1.394427 || H 0.200125 4.725957 0.750825 || H 3.066787 -2.449380 0.191266 ===================================================================== Pipemidic Acid Coordinates: Atom XYZ N -0.805871 0.473735 -0.334263 || C -1.626220 -0.584508 -0.253027 || N -1.227542 -1.868893 -0.078989 || C 0.067176 -2.069153 0.027319 || C 1.024225 -1.051262 -0.032940 || C 0.492788 0.229014 -0.224391 || N 1.359738 1.305124 -0.311730 || C 2.688949 1.089953 -0.197144 || C 3.287058 -0.120618 -0.007055 || C 2.462124 -1.332374 0.094600 || C 4.762589 -0.064572 0.074292 || O 5.356285 -1.251499 0.247688 || O 5.401259 0.965169 -0.007652 || N -2.958783 -0.361567 -0.342870 || C -3.934228 -1.442604 -0.356074 || C -5.075516 -1.126944 0.596706 || N -5.655513 0.163304 0.250339 || C -4.669379 1.226656 0.366170 || C -3.517358 0.957111 -0.590185 || O 2.880298 -2.467396 0.266225 || C 0.850666 2.670546 -0.477758 || C 0.494509 3.332050 0.843481 || H 3.316942 1.968704 -0.270279 || H 1.625040 3.233269 -0.998515 || H -0.019310 2.614761 -1.127680 || H 0.131124 4.345030 0.664070 || H -0.287755 2.774283 1.357129 || H 1.363177 3.396004 1.500178 || H 0.408541 -3.089344 0.168778 || H -4.332259 -1.549227 -1.371651 || H -3.433454 -2.364517 -0.079250 || H -4.690725 -1.154417 1.629047 || H -5.840494 -1.899353 0.502666 || H -2.732421 1.696588 -0.469808 || H -3.887099 1.002272 -1.621212 || H -5.135545 2.177696 0.102701 || H -4.263656 1.319204 1.387199 || H -6.457206 0.359198 0.833648 || H 6.303872 -1.062036 0.281516 ===================================================================== Piromidic Acid Coordinates: Atom XYZ O -5.024016 -1.334632 0.033719 || O -5.185958 0.873761 -0.206763 || O -2.680672 -2.399626 0.171680 || N 1.076078 0.516799 -0.130808 || N 1.474693 -1.842843 0.133699 || N -1.083699 1.354862 -0.238609 || N 3.202219 -0.341346 -0.044704 || C 1.878924 -0.552013 -0.014640 || C 0.178471 -2.039794 0.152121 || C -0.769215 -1.012387 0.029095 || C -2.197669 -1.258866 0.048792 || C -3.013311 -0.070461 -0.086990 || C -2.420610 1.146435 -0.218086 || C -0.228693 0.276852 -0.111914 || C -4.506531 -0.119340 -0.093818 || C -0.557719 2.721708 -0.343916 || C -0.300125 3.357495 1.012026 || C 4.195270 -1.404088 0.111252 || C 5.497313 -0.632254 0.311705 || C 5.276510 0.649803 -0.491485 || C 3.804531 0.972789 -0.244194 || H 0.442480 2.789299 1.570940 || H 0.076676 4.372384 0.877588 || H -1.214706 3.412548 1.603977 || H -1.289519 3.295173 -0.911985 || H 0.359344 2.671022 -0.925524 || H -3.047536 2.023486 -0.319554 || H -0.173871 -3.059463 0.267983 || H 3.936192 -2.050860 0.947281 || H 4.226675 -2.027590 -0.787004 || H 5.630686 -0.395597 1.369612 || H 6.367224 -1.200719 -0.013853 || H 5.933430 1.465569 -0.193064 || H 5.441685 0.460651 -1.554317 || H 3.668353 1.591892 0.648072 || H 3.328343 1.490290 -1.076533 || H -4.268184 -1.981693 0.110548 ===================================================================== Rosoxacin Coordinates: Atom XYZ O 5.206603 -1.369150 0.141121 || O 5.394564 0.807519 -0.292966 || O 2.840795 -2.378155 0.369967 || N 1.312062 1.348490 -0.358816 || N -6.075118 0.072540 -0.082386 || C 2.638020 1.120501 -0.324894 || C 3.211586 -0.093031 -0.086672 || C 2.381850 -1.243474 0.149893 || C 0.939297 -0.990820 0.110117 || C 0.047650 -2.049189 0.312683 || C -1.311762 -1.851918 0.275083 || C -1.832623 -0.568032 0.041021 || C -0.960678 0.492235 -0.155970 || C 0.426564 0.298212 -0.132947 || C 4.703755 -0.163625 -0.091956 || C 0.843565 2.721158 -0.582171 || C 0.509559 3.459089 0.705061 || C -3.293733 -0.345779 0.002927 || C -3.879836 0.784841 0.571904 || C -5.256369 0.943509 0.504466 || C -5.514482 -1.007147 -0.624425 || C -4.150745 -1.261955 -0.606532 || H 1.639771 3.236398 -1.117170 || H -0.009886 2.688929 -1.258663 || H -0.273336 2.953997 1.270098 || H 1.389123 3.539618 1.344221 || H 0.165206 4.467649 0.473128 || H -1.372736 1.470713 -0.352283 || H -1.985875 -2.679266 0.452961 || H 0.472278 -3.025810 0.503878 || H 3.283470 1.971284 -0.504232 || H 4.444139 -1.996949 0.274992 || H -3.278292 1.521480 1.088839 || H -5.725015 1.814359 0.951520 || H -6.190611 -1.707285 -1.104243 || H -3.762260 -2.151501 -1.085124 ===================================================================== Ciprofloxacin Coordinates: Atom XYZ F -2.076729 -2.784423 -0.476416 || O 2.907281 -2.572316 -0.263333 || C 0.638239 0.249603 0.064774 || O 5.313075 -1.692857 -0.011663 || C -1.687567 -0.478028 -0.048428 || C 3.395835 -0.290247 0.101308 || C 2.891771 0.965303 0.262037 || C 1.086521 -1.070730 -0.100365 || C 2.505795 -1.403758 -0.104601 || C 0.133895 -2.084009 -0.264162 || N -3.051676 -0.222158 -0.066216 || C -3.484342 1.161136 -0.198092 || C -4.945948 1.210887 -0.614136 || N -5.754314 0.500712 0.362528 || C -5.354279 -0.896398 0.438676 || C -3.900662 -0.977313 0.863911 || N 1.578958 1.269523 0.220295 || C -0.732897 0.526150 0.101124 || O 5.625793 0.486222 0.327343 || C 4.879833 -0.449278 0.152197 || C 1.151393 2.629909 0.445182 || C 0.568028 3.427929 -0.685898 || C 1.929984 3.759726 -0.151872 || C -1.196267 -1.790786 -0.249452 || H 0.473212 -3.098190 -0.425578 || H -1.060863 1.538610 0.267213 || H 0.730393 2.787572 1.431714 || H 0.524764 2.947248 -1.653315 || H -0.259615 4.087498 -0.464098 || H 2.776872 3.522175 -0.779721 || H 2.055286 4.644943 0.455070 || H 3.575157 1.785491 0.430964 || H -3.580513 -2.013738 0.888739 || H -3.798469 -0.558187 1.874836 || H -5.471016 -1.424484 -0.520595 || H -5.969359 -1.405244 1.182596 || H -5.033010 0.786854 -1.627382 || H -5.266078 2.253441 -0.656084 || H -2.878571 1.645837 -0.964158 || H -3.362117 1.714033 0.745633 || H 4.514229 -2.277841 -0.140042 || H -6.735700 0.578291 0.133691 ===================================================================== Enoxacin Coordinates: Atom XYZ F -1.947056 -2.819768 -0.024194 || O 3.047229 -2.396110 0.097939 || O 5.523235 1.067822 -0.189850 || O 5.509691 -1.158188 -0.028984 || N 1.473510 1.384967 -0.186666 || N -0.689011 0.547847 -0.089132 || N -2.904019 -0.152840 -0.071250 || N -5.620005 0.625975 0.014683 || C 2.802688 1.181366 -0.174419 || C 3.421408 -0.035488 -0.088372 || C 2.618755 -1.254130 0.011024 || C 1.167091 -0.987895 -0.004846 || C 0.254813 -2.047715 0.042593 || C -1.080462 -1.787351 0.018895 || C -1.564588 -0.452683 -0.024778 || C 0.617760 0.291664 -0.095519 || C 0.944201 2.752161 -0.230118 || C 0.655985 3.319831 1.149921 || C 4.897131 0.029899 -0.108335 || C -3.856182 -0.834962 0.809096 || C -5.254979 -0.766439 0.224375 || C -4.698366 1.265030 -0.911263 || C -3.288859 1.227452 -0.344415 || H 3.419769 2.067985 -0.242921 || H 0.629296 -3.062898 0.067648 || H 1.685064 3.357022 -0.752294 || H 0.039951 2.733347 -0.833454 || H 1.558617 3.346370 1.761835 || H 0.279055 4.339637 1.058419 || H -0.096144 2.723345 1.664410 || H -3.561932 -1.868763 0.946934 || H -3.855725 -0.339190 1.788890 || H -5.277122 -1.357653 -0.704966 || H -5.954803 -1.218468 0.929178 || H -4.689552 0.780721 -1.901263 || H -4.994434 2.306329 -1.049683 || H -2.586175 1.649450 -1.058075 || H -3.241592 1.829694 0.571524 || H -6.569498 0.697057 -0.324292 || H 6.455792 -0.960336 -0.053456 ===================================================================== Nadifloxacin Coordinates: Atom XYZ F -1.494909 -2.967585 0.345139 || O 6.003603 0.763967 -0.227225 || O 5.813306 -1.443792 0.002689 || O 3.452883 -2.467486 0.161896 || O -6.648845 0.584472 -0.350984 || N 1.919120 1.305042 -0.187588 || N -2.623073 -0.408372 -0.006236 || C 3.242099 1.081678 -0.193664 || C 3.820886 -0.149208 -0.081208 || C 2.993117 -1.315081 0.054051 || C 1.551769 -1.062192 0.049869 || C 0.674651 -2.140238 0.166338 || C -0.672384 -1.915648 0.171899 || C -1.236100 -0.632956 0.033729 || C -0.363385 0.456515 -0.088603 || C 1.028639 0.239620 -0.063541 || C 1.440755 2.700853 -0.244332 || C 0.114178 2.735882 -0.987601 || C -0.911317 1.836317 -0.315285 || C 1.387295 3.313173 1.151582 || C 5.310936 -0.220499 -0.110683 || C -3.483327 -1.351133 -0.716255 || C -4.778347 -0.655708 -1.117608 || C -5.486736 -0.095704 0.102426 || C -4.550330 0.819920 0.882707 || C -3.240762 0.112860 1.210119 || H -7.141225 0.898078 0.411008 || H -5.778573 -0.936722 0.748667 || H -3.716783 -2.232069 -0.104946 || H -5.434748 -1.361827 -1.629461 || H -4.567444 0.162968 -1.809908 || H -5.026850 1.149985 1.810728 || H -4.351780 1.707826 0.277182 || H -3.426342 -0.704115 1.925702 || H -2.548944 0.800576 1.695104 || H -1.227532 2.284848 0.631908 || H -1.817459 1.750789 -0.916586 || H -0.245013 3.764788 -1.030063 || H 2.185030 3.239133 -0.832835 || H 3.882005 1.949407 -0.297433 || H 5.048382 -2.079260 0.085267 || H 1.077599 -3.137387 0.278086 || H -2.955623 -1.703360 -1.602020 || H 0.276933 2.407600 -2.016851 || H 0.695743 2.778030 1.802323 || H 2.371345 3.290423 1.620280 || H 1.065729 4.353873 1.089715 ===================================================================== Fleroxacin Coordinates: Atom XYZ F -1.816768 -2.718857 0.528619 || F -0.810006 1.658257 -0.828024 || F 2.380647 3.371372 1.375065 || N 1.984507 1.161495 -0.523317 || N -2.731141 -0.226364 -0.134977 || N -5.530306 0.221768 -0.138012 || C 5.210937 -0.660603 -0.096698 || C 3.732539 -0.445170 -0.124364 || C 2.792059 -1.489081 0.165434 || C 1.383726 -1.106884 0.063866 || C 0.994924 0.203940 -0.278354 || C 3.282541 0.800980 -0.433977 || C 1.713096 2.585639 -0.760901 || C 1.315338 3.338987 0.488273 || C -0.384611 0.450389 -0.390311 || C -1.375015 -0.492789 -0.114029 || C -0.905654 -1.779155 0.233670 || C 0.417820 -2.087095 0.307918 || C -3.602394 -0.990472 -1.023463 || C -4.994976 -1.097543 -0.430708 || C -4.656434 0.926591 0.783407 || C -3.265289 1.086949 0.190684 || C -6.889576 0.149898 0.359024 || O 5.589101 -1.888962 0.234864 || O 5.996290 0.218947 -0.359006 || O 3.129809 -2.646128 0.472722 || H 4.011405 1.576741 -0.626784 || H 0.951390 2.705638 -1.524529 || H 2.636091 3.014215 -1.146672 || H 1.058344 4.367900 0.227347 || H 0.471622 2.876719 1.000197 || H 0.747318 -3.078516 0.586123 || H -3.189353 -1.983980 -1.175474 || H -3.662092 -0.491423 -2.000484 || H -5.651676 -1.590490 -1.150772 || H -4.954010 -1.728911 0.474085 || H -4.580261 0.402708 1.752936 || H -5.074177 1.917808 0.973663 || H -3.326069 1.733398 -0.692533 || H -2.615678 1.564373 0.922574 || H -7.525799 -0.340366 -0.379197 || H -7.275905 1.156895 0.522908 || H -6.970666 -0.408420 1.306738 || H 4.767467 -2.427873 0.397608 ===================================================================== Lomefloxacin Coordinates: Atom XYZ F -1.808193 -2.548744 -0.140662 || F -0.733891 2.014828 0.009061 || O 6.052605 0.390134 -0.060006 || O 5.605936 -1.792202 -0.028417 || O 3.137976 -2.543745 -0.030646 || N 2.056868 1.410566 -0.111700 || N -2.678367 0.050019 -0.187651 || N -5.435487 0.501319 -0.392017 || C 3.345384 1.017613 -0.087596 || C 3.776572 -0.273778 -0.061642 || C 2.818027 -1.340579 -0.051388 || C 1.417966 -0.921668 -0.064995 || C 0.435241 -1.915894 -0.055413 || C -0.882285 -1.578038 -0.088027 || C -1.329459 -0.237963 -0.106501 || C -0.324513 0.730149 -0.077416 || C 1.051800 0.440699 -0.091593 || C -3.589120 -0.444999 0.841098 || C -4.969702 -0.720189 0.257961 || C -5.947697 -1.147816 1.337299 || C -4.543375 0.920802 -1.461094 || C -3.172765 1.231537 -0.880585 || C 1.820974 2.869032 -0.113891 || C 1.625584 3.444828 1.278349 || C 5.250157 -0.513900 -0.050269 || H 4.772388 -2.339775 -0.024813 || H 4.087096 1.805979 -0.096647 || H 0.748037 -2.950807 -0.057049 || H -3.687631 0.304841 1.639407 || H -3.184598 -1.354193 1.277861 || H -4.853057 -1.539693 -0.470538 || H -6.934453 -1.340323 0.911165 || H -6.054269 -0.368394 2.093555 || H -5.614826 -2.065777 1.824035 || H -4.429237 0.155369 -2.245293 || H -4.944731 1.823688 -1.925180 || H -2.484147 1.486672 -1.684146 || H -3.256021 2.092301 -0.207015 || H 0.980085 3.090417 -0.761294 || H 2.702415 3.306809 -0.579814 || H 1.488136 4.524921 1.210118 || H 2.498464 3.254037 1.903883 || H 0.749108 3.024333 1.768264 || H -6.373971 0.368998 -0.745734 ===================================================================== Sweidan Coordinates: Atom XYZ S -2.288707 5.446019 0.040674 || Cl -4.648833 -4.798339 -0.437254 || Cl 8.106659 -0.249781 0.681069 || F -5.231442 -1.941325 -0.699082 || O -2.735597 0.779241 1.561249 || O 0.433294 1.765048 -1.773485 || O 1.817566 1.181531 0.689323 || O 2.770163 0.007540 -0.984188 || N 0.112903 -2.985506 -0.122767 || N -2.466276 2.890502 0.770975 || N -0.908696 3.378702 -0.908736 || C -1.244895 -2.714803 -0.174552 || C -1.678503 -1.369036 -0.235578 || C -0.732434 -0.270865 -0.208904 || C 0.633386 -0.649646 -0.284624 || C 0.989733 -1.971530 -0.237429 || C -2.164748 -3.770795 -0.218465 || C -3.505061 -3.510358 -0.366979 || C -3.936668 -2.184517 -0.496876 || C -3.052086 -1.147288 -0.437515 || C -1.146159 1.086017 -0.162854 || C -2.168289 1.513518 0.760140 || C -1.869623 3.829465 -0.035414 || C -0.459827 2.051034 -0.980259 || C -3.461616 3.310502 1.770950 || C -2.829185 3.664276 3.106073 || C -0.262370 4.318284 -1.838281 || C 0.981520 4.962588 -1.251010 || C 0.596528 -4.346406 -0.059636 || C 1.773415 -4.670317 0.807842 || C 0.405217 -5.146423 1.195671 || C 1.769555 0.318265 -0.146330 || C 3.905007 0.900389 -0.971771 || C 4.967439 0.480825 0.024311 || C 5.591097 -0.876097 -0.278420 || C 6.644965 -1.311189 0.717276 || H 2.029816 -2.257777 -0.238133 || H -1.833422 -4.794019 -0.151856 || H -3.427885 -0.145522 -0.561264 || H -3.987545 4.163390 1.352901 || H -4.146156 2.474866 1.885138 || H -3.607104 3.964289 3.810346 || H -2.132615 4.495492 2.997507 || H -2.303164 2.807161 3.525817 || H -1.003913 5.070697 -2.090782 || H -0.009906 3.739258 -2.722528 || H 1.430894 5.628380 -1.990068 || H 1.717332 4.206994 -0.978384 || H 0.732931 5.552471 -0.369315 || H 0.513841 -4.871505 -1.004131 || H 2.488941 -5.382468 0.422233 || H 2.200710 -3.876906 1.404672 || H -0.069637 -4.648529 2.029585 || H 0.162003 -6.194505 1.090280 || H 4.283143 0.865679 -1.993224 || H 3.547023 1.904654 -0.756589 || H 4.539386 0.490449 1.029781 || H 5.745649 1.248289 0.012377 || H 6.022384 -0.877468 -1.282989 || H 4.814907 -1.648849 -0.275021 || H 7.007220 -2.314009 0.504950 || H 6.277091 -1.274983 1.741114 ===================================================================== Hashimoto Coordinates: Atom XYZ F 1.479085 -3.249987 -0.122162 || O -6.062152 0.435363 -0.012551 || O -5.846297 -1.777795 -0.150659 || O -3.476894 -2.786854 -0.178166 || O 5.945392 -1.354654 0.804271 || N -1.982826 1.005900 0.112121 || N 2.576637 -0.648632 -0.067178 || C -3.303437 0.773901 0.074655 || C -3.868789 -0.464459 -0.027776 || C -3.028307 -1.627518 -0.094618 || C -1.590311 -1.361913 -0.066038 || C -0.698254 -2.431113 -0.141641 || C 0.645871 -2.192139 -0.111135 || C 1.195264 -0.896146 -0.042133 || C 0.305694 0.186240 0.028066 || C -1.081638 -0.054137 0.038735 || C -1.510369 2.387112 0.326818 || C -0.220027 2.592358 -0.468684 || C 0.830768 1.593645 0.004049 || C -1.413313 2.684568 1.820256 || C -5.357769 -0.546724 -0.062717 || C 3.444372 -1.494013 -0.884571 || C 4.718495 -0.727835 -1.218291 || C 5.443542 -0.259274 0.042256 || C 4.489744 0.504615 0.949953 || C 3.205342 -0.272742 1.201757 || C 0.261720 4.043800 -0.420897 || C 1.340078 4.368429 -1.449049 || H -3.952412 1.639175 0.132199 || H -1.086085 -3.439071 -0.193914 || H -2.280890 3.027492 -0.106307 || H -0.464949 2.356637 -1.510811 || H 1.188578 1.893789 0.995289 || H 1.711035 1.608733 -0.640158 || H -0.683597 2.042837 2.314162 || H -1.129705 3.723105 1.988199 || H -2.378583 2.520974 2.300049 || H 2.914234 -1.755968 -1.799653 || H 3.705408 -2.426194 -0.373462 || H 4.476435 0.143900 -1.832425 || H 5.381020 -1.364157 -1.813144 || H 6.273133 0.400363 -0.239790 || H 4.250513 1.460855 0.478392 || H 4.988872 0.714185 1.897729 || H 3.424444 -1.169086 1.796861 || H 2.507176 0.331676 1.778979 || H -0.595329 4.703894 -0.587646 || H 0.632728 4.275795 0.581590 || H 2.248569 3.786920 -1.286623 || H 0.991768 4.163937 -2.463702 || H 1.616118 5.422519 -1.401077 || H -5.073063 -2.408985 -0.177458 || H 6.533701 -1.872728 0.250448 ===================================================================== Ofloxacin Coordinates: Atom XYZ F -1.667742 -2.748749 -0.235813 || O 3.342155 -2.551029 -0.236323 || O 5.750332 -1.647602 -0.177318 || O 6.062328 0.545865 0.055648 || O -0.716056 1.837633 0.427850 || N 2.016247 1.285569 0.187907 || N -2.626089 -0.225558 0.088183 || N -5.441150 0.112372 0.063140 || C 5.316637 -0.402009 -0.036357 || C 3.328389 1.007179 0.135998 || H 4.011490 1.844619 0.209897 || C 3.831570 -0.253377 -0.001246 || C 2.938461 -1.380427 -0.104639 || C 0.561507 -2.081625 -0.130300 || H 0.887311 -3.103177 -0.265587 || C -0.764868 -1.763653 -0.088643 || C -1.258648 -0.448750 0.081885 || C -0.292255 0.557110 0.205072 || C 1.079986 0.262444 0.106327 || C 1.514065 -1.064015 -0.039403 || C 1.547613 2.674692 0.256275 || H 2.293718 3.230498 0.827571 || C 0.255219 2.663710 1.053092 || H 0.440608 2.305748 2.070706 || H -0.179895 3.659651 1.099321 || C 1.392292 3.288047 -1.129344 || H 2.331511 3.238094 -1.679574 || H 1.102616 4.336256 -1.043292 || H 0.627511 2.767163 -1.704774 || C -6.799338 -0.089381 -0.398124 || H -7.229220 0.864287 -0.708441 || H -7.409140 -0.486714 0.414762 || H -6.865459 -0.788563 -1.249069 || C -3.457132 -0.870487 1.098132 || H -3.529604 -0.225915 1.985791 || H -3.004681 -1.811372 1.399908 || C -4.850199 -1.122973 0.551263 || H -4.791808 -1.886168 -0.244262 || H -5.481148 -1.521421 1.348983 || C -4.602669 0.698510 -0.968728 || H -5.061591 1.631688 -1.303778 || H -4.515417 0.032554 -1.845874 || C -3.214009 1.000026 -0.426812 || H -2.587818 1.387360 -1.228259 || H -3.292172 1.771151 0.348094 || H 4.950007 -2.242741 -0.229972 ===================================================================== Pefloxacin Coordinates: Atom XYZ F 1.436112 -3.074902 -0.769720 || O -5.621177 -1.035492 0.616331 || O -5.648946 1.189700 0.720034 || O -3.383401 -2.225015 0.171552 || N -1.593854 1.454011 0.015685 || N 2.737887 -0.625412 -0.823298 || N 4.924133 0.507760 0.661640 || C -2.915067 1.317929 0.240698 || C -3.571017 0.125588 0.302407 || C -2.842038 -1.103115 0.123859 || C -1.413848 -0.945564 -0.111764 || C -0.613023 -2.079439 -0.296623 || C 0.723869 -1.958006 -0.520404 || C 1.385693 -0.703760 -0.554445 || C 0.575012 0.420598 -0.383584 || C -0.804984 0.320176 -0.172150 || C -1.039834 2.807349 -0.078593 || C -0.888965 3.297646 -1.510804 || C -5.039913 0.156152 0.566049 || C 3.699094 -1.472275 -0.115762 || C 4.297453 -0.737040 1.076953 || C 3.965006 1.368412 -0.009079 || C 3.353592 0.636732 -1.198182 || C 5.569766 1.183200 1.768509 || H -4.913930 -1.724030 0.460768 || H -3.481171 2.229833 0.382888 || H -1.081464 -3.054356 -0.288100 || H 1.042325 1.390898 -0.389268 || H -0.090058 2.832471 0.455420 || H -1.716857 3.458251 0.472575 || H -0.233005 2.650930 -2.092886 || H -0.468510 4.304200 -1.515249 || H -1.857583 3.332294 -2.009938 || H 4.496796 -1.736751 -0.815013 || H 3.224068 -2.389563 0.213044 || H 3.507435 -0.562035 1.830439 || H 5.056025 -1.370798 1.542097 || H 4.482723 2.263956 -0.361205 || H 3.168306 1.698823 0.683024 || H 2.633109 1.261823 -1.722459 || H 4.155804 0.403250 -1.904586 || H 6.074081 2.081303 1.408647 || H 6.320780 0.528077 2.211932 || H 4.862365 1.479990 2.561322 ===================================================================== Sparfloxacin Coordinates: Atom XYZ F 0.794294 1.661261 0.619603 || F 1.510536 -2.754129 -0.873202 || O -5.984284 0.776568 0.774510 || O -5.871855 -1.422182 0.415441 || O -3.501044 -2.351091 -0.560363 || N -1.991828 1.346936 0.306425 || N -1.085442 -3.296599 -0.786953 || N 2.578463 -0.258685 -0.012669 || N 5.308569 0.291382 0.231905 || C -3.298517 1.066106 0.448713 || C -3.864984 -0.158514 0.258126 || C -3.036708 -1.262854 -0.207382 || C -1.592881 -0.987062 -0.221277 || C -1.082173 0.305126 0.067675 || C 0.291352 0.498055 0.143921 || C 1.222267 -0.512567 -0.147574 || C 0.685148 -1.745014 -0.500164 || C -0.678389 -2.036217 -0.507278 || C 3.190118 0.798279 -0.808911 || C 4.395512 1.384096 -0.085494 || C 4.700127 -0.723880 1.084788 || C 3.508942 -1.319364 0.341571 || C 5.720343 -1.794357 1.430727 || C 5.100384 2.422775 -0.940447 || C -1.586569 2.739480 0.341367 || C -1.098228 3.390900 -0.913539 || C -2.438400 3.762352 -0.347481 || C -5.320498 -0.203575 0.499807 || H -3.934159 1.897922 0.715299 || H -2.083448 -3.421122 -0.913503 || H -0.413723 -3.956722 -1.129253 || H 2.458303 1.579281 -0.998306 || H 3.522386 0.395707 -1.777544 || H 4.016985 1.866562 0.831035 || H 4.311610 -0.279982 2.016969 || H 3.879296 -1.852822 -0.543104 || H 3.001101 -2.034970 0.985775 || H 5.282071 -2.558713 2.074403 || H 6.097158 -2.273689 0.525746 || H 6.570782 -1.362995 1.963082 || H 5.451201 1.980058 -1.874129 || H 5.966315 2.833749 -0.417080 || H 4.432967 3.253434 -1.175874 || H -1.111601 3.034933 1.266068 || H -1.097272 2.789413 -1.812138 || H -0.273155 4.083189 -0.827157 || H -2.554302 4.716244 0.147588 || H -3.313326 3.429015 -0.887396 || H 6.144903 0.656576 0.671136 || H -6.809517 -1.289441 0.610233 ===================================================================== Moxifloxacin Coordinates: Atom XYZ F 0.908818 -3.225132 -0.637503 || N -2.238466 1.243981 0.127198 || N 2.202536 -0.746424 -0.203340 || N 5.353909 0.941758 -1.079561 || O -6.243700 -1.356586 0.272088 || O -6.318337 0.840094 0.634102 || O -3.962366 -2.456188 -0.188427 || O 0.575759 1.392055 0.513808 || C -3.568415 1.061614 0.271640 || C -4.199580 -0.143762 0.222016 || C -3.439276 -1.333025 -0.054781 || C -1.996603 -1.141640 -0.143266 || C -1.177730 -2.257650 -0.329717 || C 0.175398 -2.121748 -0.381963 || C 0.837709 -0.885625 -0.179001 || C -0.000572 0.218932 0.092046 || C -1.403680 0.125366 0.010575 || C -5.681551 -0.160534 0.398360 || C -1.761249 2.602328 -0.063513 || C -1.206966 3.001628 -1.391942 || C -2.542748 3.526735 -0.949395 || C 0.907830 1.367081 1.901373 || C 2.867576 0.451630 -0.723594 || C 4.283711 -0.036081 -1.084799 || C 5.715613 1.479935 0.224740 || C 6.103995 0.341751 1.156218 || C 4.950941 -0.649162 1.284683 || C 4.517431 -1.176097 -0.084900 || C 3.157639 -1.859962 -0.073427 || H -5.517375 -2.012406 0.073406 || H -4.160844 1.954621 0.412375 || H -1.638738 -3.226586 -0.462882 || H -1.298166 3.035631 0.810889 || H -1.211447 2.253468 -2.172620 || H -0.348620 3.657655 -1.395239 || H -2.624449 4.556771 -0.631789 || H -3.417940 3.143583 -1.454851 || H 0.012656 1.231528 2.514170 || H 1.362720 2.329677 2.128577 || H 1.616979 0.565548 2.120921 || H 2.912871 1.251677 0.016858 || H 2.332344 0.843804 -1.591125 || H 4.249420 -0.469393 -2.088222 || H 4.908795 2.064879 0.696588 || H 6.557453 2.159976 0.082556 || H 6.376365 0.740569 2.135767 || H 6.986308 -0.162021 0.751454 || H 4.105264 -0.153406 1.773127 || H 5.227775 -1.488734 1.926765 || H 5.283083 -1.853895 -0.466596 || H 3.082529 -2.556925 -0.909648 || H 2.970850 -2.418337 0.845011 || H 5.179255 1.678011 -1.748731 ===================================================================== Norfloxacin Coordinates: Atom XYZ F -1.934700 -2.742368 -0.041139 || N 1.603871 1.472016 -0.190176 || N -2.985458 -0.177036 -0.143991 || N -5.713650 0.527317 0.115836 || O 5.419810 -1.387517 0.007307 || O 5.674669 0.821058 -0.135166 || O 3.034944 -2.354841 0.066984 || C 2.924245 1.210585 -0.164975 || C 3.464892 -0.037711 -0.082336 || C 2.603606 -1.188280 -0.009969 || C 0.253102 -1.947292 0.014960 || C -1.085049 -1.697751 -0.017924 || C -1.615225 -0.385989 -0.076524 || C -0.690337 0.655225 -0.125965 || C 0.691035 0.421553 -0.120415 || C 1.175709 -0.894612 -0.032872 || C 4.953551 -0.147828 -0.073743 || C 1.171001 2.871829 -0.238104 || C 0.837817 3.448019 1.129723 || C -3.457365 1.140565 -0.543297 || C -4.914248 1.064604 -0.972007 || C -5.272751 -0.815795 0.461019 || C -3.824030 -0.766917 0.907129 || H 4.635426 -2.004538 0.045927 || H 0.623530 -2.962966 0.047788 || H -1.062771 1.665740 -0.144715 || H 1.710843 3.421731 1.782335 || H 0.523229 4.487364 1.026116 || H 0.034731 2.896633 1.618026 || H 1.985577 3.432319 -0.694438 || H 0.325792 2.948214 -0.921784 || H 3.590938 2.062045 -0.218496 || H -3.750187 -0.158294 1.819264 || H -3.473224 -1.768210 1.133744 || H -5.883489 -1.193070 1.282794 || H -5.358352 -1.521094 -0.380373 || H -5.264083 2.069881 -1.213092 || H -4.975018 0.454306 -1.887252 || H -3.364197 1.868400 0.277054 || H -2.857093 1.487755 -1.384900 || H -6.693797 0.528180 -0.130623 ===================================================================== Method RHF basis 3-21G* results ===================================================================== Cinoxacin Coordinates: Atom XYZ N -0.777066 1.442761 -0.303173 || N -2.016567 0.945603 -0.239109 || O -3.902365 -2.027485 0.131293 || O -4.574468 0.075465 -0.131367 || O -1.371635 -2.497875 0.195337 || O 3.736432 -1.669348 0.142197 || O 4.011635 0.612848 -0.132813 || C -3.681033 -0.717502 -0.031678 || C -2.234990 -0.309675 -0.079746 || C -1.166345 -1.286764 0.046488 || C 0.161950 -0.726413 -0.013726 || C 1.266812 -1.596589 0.105522 || C 2.495426 -1.055306 0.051473 || C 4.748042 -0.638786 0.027662 || C 2.673413 0.318733 -0.114513 || C 1.640777 1.183632 -0.231767 || C 0.336432 0.644420 -0.183796 || C -0.741330 2.914538 -0.446936 || C -0.623050 3.607288 0.917006 || H 5.346094 -0.809060 -0.846961 || H 5.326666 -0.592612 0.930250 || H 1.095517 -2.642781 0.233634 || H 1.825070 2.225850 -0.350600 || H 0.072321 3.179222 -1.104411 || H -1.670703 3.176263 -0.924133 || H 0.286666 3.319793 1.429164 || H -0.618501 4.682506 0.781925 || H -1.470370 3.339623 1.534663 || H -3.090739 -2.571631 0.199328 ===================================================================== Nalidixic Acid Coordinates: Atom XYZ C -1.165731 3.231329 0.916921 || C -0.763280 2.644654 -0.441438 || N -0.129716 1.309900 -0.287139 || C 1.207033 1.183277 -0.239304 || C 1.858042 0.012023 -0.071446 || C 1.129832 -1.218060 0.073076 || C -0.318747 -1.062531 0.021059 || C -1.158046 -2.167374 0.145495 || C -2.516268 -2.000652 0.095289 || C -3.029810 -0.712003 -0.080709 || N -2.234141 0.337876 -0.198250 || C -0.915059 0.179401 -0.152229 || C -4.516833 -0.475915 -0.144211 || O 1.663697 -2.326946 0.229125 || C 3.338059 0.068109 -0.048789 || O 3.963039 -1.101842 0.117733 || O 3.938962 1.109276 -0.172931 || H -1.595028 4.216777 0.776941 || H -0.043013 3.278529 -0.938452 || H -1.626842 2.524254 -1.071974 || H 1.788591 2.075820 -0.346034 || H -0.706373 -3.128837 0.278937 || H -3.183141 -2.831760 0.188597 || H -4.997923 -0.839117 0.757222 || H -4.945946 -1.000230 -0.991347 || H -4.707742 0.581292 -0.248785 || H 3.351067 -1.863886 0.204479 || H -1.903154 2.595761 1.386780 || H -0.304239 3.319517 1.567662 ===================================================================== Oxolinic Acid Coordinates: Atom XYZ N 0.764126 1.501582 -0.292051 || C 2.003484 0.983623 -0.234032 || C 2.276494 -0.325098 -0.069421 || C 1.214880 -1.279807 0.058559 || C -0.130259 -0.713670 -0.006213 || C -1.215113 -1.603699 0.107288 || C -2.460449 -1.093823 0.047255 || C -2.669626 0.268436 -0.120555 || C -1.653227 1.157009 -0.232482 || C -0.337205 0.654873 -0.176150 || O -3.686852 -1.741523 0.132199 || C -4.721634 -0.735228 0.009116 || O -4.017432 0.534511 -0.148024 || C 0.609603 2.969861 -0.433522 || C 0.371069 3.652256 0.921721 || O 4.589072 0.108868 -0.143383 || C 3.706971 -0.710333 -0.032737 || O 3.955807 -2.012491 0.130345 || O 1.401493 -2.497780 0.211534 || H 2.824470 1.664324 -0.328435 || H -1.018281 -2.645264 0.235735 || H -1.868410 2.192745 -0.354876 || H -5.310100 -0.922107 -0.868948 || H -5.308361 -0.703184 0.907386 || H 1.521696 3.339532 -0.878693 || H -0.191211 3.170776 -1.128024 || H 1.212914 3.477503 1.579912 || H -0.521531 3.272894 1.400926 || H 0.260482 4.720815 0.779078 || H 3.142821 -2.558182 0.205954 ===================================================================== Pipemidic Acid Coordinates: Atom XYZ N -0.803624 0.459076 -0.392954 || C -1.639646 -0.584562 -0.336728 || N -1.216028 -1.856906 -0.146671 || C 0.074612 -2.059292 -0.015531 || C 1.015375 -1.037097 -0.063206 || C 0.492137 0.234083 -0.262432 || N 1.347751 1.309922 -0.330045 || C 2.675418 1.095095 -0.189664 || C 3.257853 -0.104199 0.008928 || C 2.443772 -1.317331 0.091016 || C 4.716161 -0.050941 0.122037 || O 5.307033 -1.238499 0.319156 || O 5.362442 0.975403 0.047316 || N -2.952770 -0.371871 -0.472149 || C -3.941000 -1.457772 -0.421148 || C -4.937618 -1.164367 0.703827 || N -5.526692 0.161150 0.460722 || C -4.528159 1.239222 0.460392 || C -3.529529 0.961959 -0.668090 || O 2.847459 -2.456345 0.266337 || C 0.817274 2.680664 -0.514643 || C 0.372603 3.292171 0.819950 || H 3.302441 1.960473 -0.247849 || H 1.604294 3.268860 -0.965012 || H -0.012269 2.619110 -1.197680 || H 0.008661 4.300923 0.660624 || H -0.423373 2.697753 1.246539 || H 1.199666 3.330175 1.518647 || H 0.413466 -3.063045 0.135534 || H -4.478573 -1.479139 -1.361318 || H -3.424943 -2.387473 -0.264288 || H -4.415322 -1.220972 1.658743 || H -5.725256 -1.906651 0.691414 || H -2.736528 1.687620 -0.681532 || H -4.063523 0.974428 -1.610503 || H -5.027802 2.182165 0.278122 || H -3.982715 1.305822 1.402048 || H -6.317656 0.355714 1.047460 || H 6.267980 -1.145630 0.386023 ===================================================================== Piromidic Acid Coordinates: Atom XYZ O -5.041389 -1.302365 0.055777 || O -5.149869 0.912137 -0.188302 || O -2.681430 -2.391407 0.172377 || N 1.057603 0.495191 -0.142809 || N 1.443381 -1.837050 0.108736 || N -1.088402 1.352951 -0.244463 || N 3.184963 -0.349286 -0.053198 || C 1.876695 -0.556275 -0.030512 || C 0.150057 -2.037210 0.131451 || C -0.781832 -1.004677 0.017866 || C -2.202137 -1.252880 0.046866 || C -3.006606 -0.059239 -0.082598 || C -2.425646 1.146153 -0.216769 || C -0.246080 0.274976 -0.122127 || C -4.488870 -0.093407 -0.078093 || C -0.534462 2.724828 -0.363682 || C -0.197169 3.310549 1.012778 || C 4.180567 -1.430132 0.092527 || C 5.486212 -0.648999 0.336394 || C 5.276053 0.651671 -0.469218 || C 3.790206 0.983070 -0.224325 || H 0.564340 2.708605 1.488643 || H 0.177749 4.321354 0.899606 || H -1.076469 3.337780 1.644846 || H -1.279129 3.323647 -0.868180 || H 0.348803 2.665438 -0.975685 || H -3.052540 2.008563 -0.313048 || H -0.203921 -3.041262 0.241794 || H 3.911858 -2.083247 0.906560 || H 4.232305 -2.013175 -0.817958 || H 5.582158 -0.415684 1.389798 || H 6.357495 -1.203860 0.018439 || H 5.928871 1.453083 -0.153355 || H 5.439052 0.459210 -1.522586 || H 3.658709 1.571115 0.675609 || H 3.330022 1.505005 -1.048988 || H -4.382528 -2.026698 0.134492 ===================================================================== Rosoxacin Coordinates: Atom XYZ O -5.200594 -1.365319 -0.156976 || O -5.351883 0.812323 0.301442 || O -2.809557 -2.374771 -0.392494 || N -1.314936 1.347801 0.374590 || N 6.031833 0.065370 0.078509 || C -2.637195 1.106486 0.336003 || C -3.190971 -0.096667 0.087449 || C -2.363495 -1.241317 -0.159691 || C -0.923382 -0.976095 -0.114596 || C -0.045840 -2.034699 -0.333512 || C 1.309255 -1.846727 -0.298970 || C 1.819498 -0.570327 -0.044800 || C 0.962587 0.486767 0.171686 || C -0.422059 0.300178 0.143499 || C -4.670901 -0.163716 0.089687 || C -0.848569 2.733978 0.620417 || C -0.508035 3.462269 -0.688279 || C 3.290274 -0.347465 -0.004464 || C 3.884638 0.653309 -0.760955 || C 5.254245 0.822675 -0.689659 || C 5.467187 -0.895980 0.804311 || C 4.107073 -1.138384 0.792312 || H 0.268266 2.943560 -1.234802 || H -1.385634 3.525250 -1.319346 || H -0.166503 4.467385 -0.470509 || H -1.648391 3.248438 1.132695 || H -0.004201 2.703671 1.291320 || H -3.291579 1.934071 0.519050 || H -4.529142 -2.064327 -0.310464 || H -0.472855 -2.995419 -0.533312 || H 1.979684 -2.660593 -0.483433 || H 1.377399 1.448379 0.377847 || H 3.689635 -1.913542 1.401081 || H 6.119630 -1.485074 1.414488 || H 5.739910 1.581142 -1.267691 || H 3.295906 1.271299 -1.407015 ===================================================================== Ciprofloxacin Coordinates: Atom XYZ F -2.143368 -2.715366 -0.369606 || O 2.826108 -2.590118 -0.314290 || C 0.653390 0.273011 0.119694 || O 5.283070 -1.762353 -0.106447 || C -1.673375 -0.413362 0.036509 || C 3.381515 -0.328187 0.076148 || C 2.925472 0.923897 0.268435 || C 1.059587 -1.041117 -0.080830 || C 2.466239 -1.417261 -0.126112 || C 0.092161 -2.032682 -0.234969 || N -3.030552 -0.134469 0.067068 || C -3.506691 1.234066 -0.165846 || C -4.916362 1.174177 -0.761292 || N -5.777673 0.423970 0.158827 || C -5.322585 -0.962159 0.332890 || C -3.924741 -0.925862 0.944595 || N 1.622370 1.268023 0.272911 || C -0.708628 0.565797 0.191539 || O 5.609152 0.413410 0.260622 || C 4.851590 -0.512795 0.087799 || C 1.240234 2.647235 0.512918 || C 0.607422 3.424462 -0.616648 || C 2.018121 3.736477 -0.184945 || C -1.222431 -1.725503 -0.190374 || H 0.408634 -3.039084 -0.407835 || H -1.014668 1.566341 0.385914 || H 0.897296 2.836415 1.510703 || H 0.488126 2.907935 -1.547130 || H -0.169973 4.118839 -0.367733 || H 2.805258 3.448086 -0.851207 || H 2.198116 4.634926 0.369547 || H 3.635848 1.706813 0.426946 || H -3.536272 -1.921832 1.042350 || H -3.984085 -0.453902 1.920672 || H -5.273813 -1.507646 -0.607935 || H -5.997510 -1.474605 1.005955 || H -4.851582 0.710686 -1.744708 || H -5.302303 2.179776 -0.869739 || H -2.845251 1.724220 -0.866509 || H -3.541246 1.803302 0.759745 || H 4.556057 -2.409969 -0.234988 || H -6.753492 0.496642 -0.065382 ===================================================================== Enoxacin Coordinates: Atom XYZ F -1.937337 -2.877441 0.603414 || O 2.975944 -2.393437 0.000270 || O 5.392554 1.079823 -0.508098 || O 5.398730 -1.145719 -0.348876 || N 1.382780 1.377960 -0.102412 || N -0.743975 0.502083 0.180561 || N -2.925470 -0.153931 0.449042 || N -5.258538 0.658418 -0.889754 || C 2.708022 1.176592 -0.225619 || C 3.323790 -0.025885 -0.205463 || C 2.548297 -1.249787 -0.036542 || C 1.110007 -0.983963 0.096300 || C 0.216998 -2.038265 0.274417 || C -1.107820 -1.807378 0.400783 || C -1.620284 -0.487139 0.340766 || C 0.555486 0.279738 0.065396 || C 0.822948 2.748223 -0.102504 || C 0.640195 3.278108 1.325700 || C 4.775338 0.042158 -0.367050 || C -4.074213 -1.072960 0.348447 || C -4.852541 -0.752744 -0.933547 || C -4.119086 1.582622 -0.797853 || C -3.350307 1.254963 0.485653 || H 3.311747 2.050962 -0.354164 || H 0.597859 -3.036782 0.321559 || H 1.508463 3.372633 -0.658004 || H -0.120395 2.715544 -0.619444 || H 1.587324 3.293860 1.851284 || H 0.244114 4.286996 1.297931 || H -0.051122 2.646845 1.866628 || H -3.744814 -2.090383 0.355334 || H -4.723884 -0.893209 1.195283 || H -4.221327 -0.982133 -1.792547 || H -5.739121 -1.372364 -0.978072 || H -3.438107 1.498319 -1.644827 || H -4.493448 2.597371 -0.748999 || H -2.487159 1.883182 0.598077 || H -4.019387 1.380027 1.327649 || H -5.911541 0.904521 -1.611390 || H 6.354457 -1.041149 -0.458739 ===================================================================== Nadifloxacin Coordinates: Atom XYZ F -1.684835 -2.748014 0.217944 || O 6.015714 0.538487 -0.192875 || O 5.736439 -1.666852 -0.009325 || O 3.289050 -2.555967 0.126367 || O -6.755365 0.385641 -0.133064 || N 2.019339 1.310830 -0.152671 || N -2.617056 -0.161280 -0.025059 || C 3.321278 0.995640 -0.157308 || C 3.805566 -0.262226 -0.074720 || C 2.914584 -1.376782 0.036149 || C 1.491374 -1.025353 0.031420 || C 0.561520 -2.054095 0.126793 || C -0.759080 -1.753671 0.115531 || C -1.220587 -0.445723 -0.000909 || C -0.310455 0.584953 -0.096926 || C 1.064317 0.295694 -0.069800 || C 1.619291 2.745866 -0.155566 || C 0.284487 2.885873 -0.892511 || C -0.794705 2.011620 -0.242963 || C 1.578801 3.278883 1.283964 || C 5.277730 -0.414609 -0.099216 || C -3.341362 -0.706480 -1.199933 || C -4.731150 -0.068415 -1.275088 || C -5.501787 -0.311006 0.017352 || C -4.705309 0.231317 1.206023 || C -3.314654 -0.409489 1.258913 || H 5.025135 -2.338848 0.063452 || H 4.021428 1.802942 -0.230934 || H 0.905859 -3.062170 0.208841 || H -1.061758 2.406446 0.730862 || H -0.015777 3.926362 -0.880052 || H 0.885749 2.709658 1.888308 || H 2.559264 3.211052 1.739903 || H 1.272997 4.318635 1.283716 || H -7.331478 0.225826 0.626398 || H -1.694279 2.012166 -0.838021 || H 0.421308 2.586091 -1.925133 || H 2.386720 3.269575 -0.709057 || H -3.422467 -1.786380 -1.131925 || H -2.773539 -0.462546 -2.087832 || H -5.288690 -0.476788 -2.108739 || H -4.638361 1.000871 -1.412784 || H -5.230457 0.034654 2.136523 || H -4.607810 1.302299 1.083435 || H -3.394767 -1.475601 1.450034 || H -2.731286 0.036323 2.053294 || H -5.666127 -1.377732 0.146265 ===================================================================== Fleroxacin Coordinates: Atom XYZ F -2.118117 -2.528137 -0.097520 || F -0.680418 1.915673 -0.726735 || F 2.859492 3.236974 1.081863 || N 2.031555 1.106834 -0.508380 || N -2.735351 0.140235 -0.554815 || N -5.403498 0.150091 0.367855 || C 5.026320 -0.903962 0.305510 || C 3.595210 -0.607498 0.057296 || C 2.579975 -1.617815 0.088835 || C 1.222130 -1.126316 -0.141457 || C 0.961474 0.218905 -0.396951 || C 3.277558 0.668353 -0.228389 || C 1.899826 2.520088 -0.941385 || C 1.725800 3.416317 0.266614 || C -0.372984 0.592317 -0.527278 || C -1.435974 -0.284716 -0.433596 || C -1.104567 -1.625903 -0.205180 || C 0.175449 -2.037114 -0.062518 || C -3.768384 -0.625833 -1.268619 || C -4.863818 -1.049245 -0.290523 || C -4.368348 0.889191 1.100962 || C -3.264012 1.326738 0.133633 || C -6.596812 -0.121287 1.173734 || O 5.320204 -2.181428 0.569886 || O 5.871717 -0.042871 0.263186 || O 2.801573 -2.817141 0.308890 || H 4.058287 1.397911 -0.248004 || H 1.083116 2.622689 -1.625879 || H 2.816948 2.779520 -1.447315 || H 1.666073 4.451597 -0.030378 || H 0.844305 3.140990 0.818028 || H 0.401554 -3.061528 0.141121 || H -3.328531 -1.484045 -1.746371 || H -4.205176 0.020226 -2.021119 || H -5.666092 -1.536245 -0.830588 || H -4.438581 -1.751761 0.423434 || H -3.928588 0.284744 1.896436 || H -4.821117 1.767156 1.545787 || H -3.684929 2.007200 -0.596124 || H -2.474049 1.825901 0.667579 || H -7.351148 -0.585484 0.550903 || H -6.995347 0.812420 1.550793 || H -6.395236 -0.779188 2.021123 || H 4.539946 -2.774612 0.559647 ===================================================================== Lomefloxacin Coordinates: Atom XYZ F 1.987238 -2.323209 -0.107165 || F 0.625940 2.180297 -0.071947 || O -5.999097 0.171706 0.217177 || O -5.475168 -1.995366 0.147705 || O -2.941414 -2.610303 0.040428 || N -2.111741 1.393558 0.109030 || N 2.642254 0.370098 -0.127530 || N 5.297646 0.248544 0.703171 || C -3.370979 0.919994 0.138304 || C -3.713654 -0.382496 0.118501 || C -2.703364 -1.392961 0.058197 || C -1.334969 -0.882627 0.015309 || C -0.301427 -1.810410 -0.047907 || C 0.985881 -1.401558 -0.078928 || C 1.335388 -0.046070 -0.079075 || C 0.288096 0.853090 -0.033707 || C -1.054119 0.484832 0.036891 || C 3.654967 -0.274254 -0.979532 || C 4.772915 -0.860090 -0.114585 || C 5.901491 -1.417777 -0.984426 || C 4.298052 0.859899 1.589790 || C 3.177744 1.443725 0.723792 || C -1.940827 2.879390 0.121241 || C -1.746054 3.439008 -1.292491 || C -5.160201 -0.696728 0.165688 || H -4.693867 -2.587202 0.105519 || H -4.158374 1.643424 0.187347 || H -0.546850 -2.850400 -0.047231 || H 4.086312 0.482813 -1.625080 || H 3.195626 -1.040354 -1.580206 || H 4.335077 -1.647245 0.494345 || H 6.689231 -1.835866 -0.366561 || H 6.324272 -0.620515 -1.583562 || H 5.535509 -2.202361 -1.637244 || H 3.862030 0.144110 2.286673 || H 4.770362 1.654019 2.154879 || H 2.394180 1.849349 1.340283 || H 3.585530 2.230067 0.101180 || H -1.113895 3.130221 0.756279 || H -2.842324 3.278353 0.560939 || H -1.701627 4.521253 -1.250183 || H -2.570758 3.152094 -1.932901 || H -0.820699 3.076188 -1.712978 || H 6.146346 0.004765 1.182950 ===================================================================== Sweidan Coordinates: Atom XYZ S -0.285458 5.843370 -0.190987 || Cl -5.791104 -3.379061 0.198842 || Cl 7.265242 -2.217401 1.586426 || F -5.543213 -0.545396 0.844813 || O -2.016962 1.697057 1.797400 || O 0.448305 1.418256 -2.196244 || O 2.068226 0.826541 -0.032877 || O 2.599196 -1.040225 -1.138770 || N -0.815216 -2.853825 -0.734876 || N -1.223986 3.534319 0.753374 || N 0.013053 3.400898 -1.207657 || C -1.993386 -2.255963 -0.313181 || C -2.017103 -0.886650 0.009918 || C -0.821958 -0.058272 -0.200614 || C 0.346921 -0.787054 -0.560100 || C 0.289590 -2.118163 -0.836894 || C -3.166672 -3.016463 -0.254497 || C -4.341892 -2.445280 0.125278 || C -4.374264 -1.099632 0.459466 || C -3.252752 -0.345295 0.405611 || C -0.799025 1.358943 -0.194558 || C -1.396966 2.146733 0.832156 || C -0.507199 4.179626 -0.216061 || C -0.064470 2.004773 -1.250069 || C -1.833058 4.301094 1.880881 || C -0.874156 4.374722 3.073663 || C 0.819323 4.005823 -2.307769 || C 2.304602 4.028429 -1.927041 || C -0.784942 -4.257818 -1.123916 || C 0.403812 -5.092677 -0.713728 || C -0.932191 -5.309150 -0.050257 || C 1.712865 -0.198576 -0.551164 || C 3.990088 -0.606235 -1.285476 || C 4.762649 -0.753408 0.022815 || C 4.685518 -2.184227 0.576236 || C 5.474914 -2.361246 1.874271 || H 1.174390 -2.622680 -1.145469 || H -3.149903 -4.050413 -0.508028 || H -3.309170 0.661576 0.737104 || H -2.074465 5.280032 1.513545 || H -2.727803 3.774142 2.157867 || H -1.333353 4.943865 3.874759 || H 0.047289 4.863124 2.787039 || H -0.663686 3.377228 3.435407 || H 0.444102 4.995648 -2.485858 || H 0.664062 3.383863 -3.170078 || H 2.891360 4.396580 -2.761928 || H 2.631955 3.028065 -1.678452 || H 2.463886 4.677787 -1.077026 || H -1.224250 -4.441070 -2.083710 || H 0.750524 -5.818270 -1.421003 || H 1.169088 -4.633960 -0.121753 || H -1.035225 -4.959691 0.956959 || H -1.490484 -6.190774 -0.293371 || H 4.382759 -1.251057 -2.054936 || H 3.992725 0.419205 -1.619175 || H 4.363310 -0.052126 0.743309 || H 5.796127 -0.490747 -0.168773 || H 5.048670 -2.891683 -0.160573 || H 3.649312 -2.426229 0.786154 || H 5.323913 -3.339474 2.299394 || H 5.222222 -1.605418 2.599717 ===================================================================== Hashimoto Coordinates: Atom XYZ F 1.757979 -2.983954 -0.097346 || O -6.034909 0.103596 -0.107712 || O -5.690636 -2.095463 -0.253359 || O -3.221854 -2.926308 -0.216647 || O 5.689553 -1.836499 -0.030320 || N -2.063899 0.971875 0.106358 || N 2.611731 -0.357984 0.043280 || C -3.355502 0.626188 0.036877 || C -3.802749 -0.643116 -0.080407 || C -2.880261 -1.736947 -0.125129 || C -1.468375 -1.349719 -0.059403 || C -0.506563 -2.351954 -0.108353 || C 0.804464 -2.013325 -0.061843 || C 1.225635 -0.688509 0.017685 || C 0.282546 0.316114 0.066861 || C -1.081085 -0.016990 0.042402 || C -1.698945 2.396188 0.352484 || C -0.384685 2.700656 -0.385888 || C 0.720030 1.764429 0.121395 || C -1.666233 2.653027 1.867320 || C -5.269028 -0.831360 -0.147965 || C 3.357846 -0.717950 -1.192055 || C 4.716401 -0.013003 -1.171064 || C 5.491758 -0.408768 0.083629 || C 4.674831 -0.076174 1.337084 || C 3.316195 -0.779264 1.279866 || C 0.005707 4.187180 -0.257966 || C 1.095909 4.600072 -1.267517 || H -4.959059 -2.749673 -0.271521 || H -4.078475 1.415323 0.080237 || H -0.818226 -3.371332 -0.180807 || H -1.434085 3.689364 2.073805 || H -2.635475 2.432248 2.298391 || H -0.932458 2.023222 2.351602 || H 2.015066 4.051271 -1.103278 || H 0.763894 4.415201 -2.283104 || H 1.317712 5.656720 -1.172090 || H 0.352592 4.389394 0.749136 || H -0.873602 4.802166 -0.427687 || H -2.489310 2.986397 -0.092237 || H 0.986468 2.029280 1.139413 || H 1.613049 1.867036 -0.473232 || H 2.711194 -0.491502 2.129656 || H 3.455604 -1.852427 1.291630 || H 3.504765 -1.786146 -1.256494 || H 2.778460 -0.383076 -2.042513 || H 4.569966 1.060232 -1.178745 || H 5.287636 -0.302704 -2.044034 || H 5.209595 -0.388806 2.229713 || H 4.523016 0.994848 1.387612 || H 6.185106 -2.181488 0.724289 || H 6.446787 0.105464 0.110387 || H -0.561459 2.484082 -1.435250 ===================================================================== Ofloxacin Coordinates: Atom XYZ F 1.882288 -2.549861 -0.154048 || O -3.095926 -2.649729 0.241376 || O -5.583486 -1.887505 0.363119 || O -5.995995 0.298685 0.203959 || O 0.592395 2.011067 -0.521983 || N -2.064082 1.274839 -0.170803 || N 2.606029 0.097827 -0.519818 || N 5.306147 -0.074773 0.293723 || C -5.203609 -0.614344 0.224166 || C -3.345287 0.896958 -0.040393 || H -4.089350 1.667701 -0.046547 || C -3.746015 -0.383563 0.096547 || C -2.787407 -1.455381 0.114069 || C -0.387804 -1.986771 -0.044637 || H -0.639605 -3.017896 0.078298 || C 0.903572 -1.600553 -0.179559 || C 1.290395 -0.262125 -0.351769 || C 0.268737 0.674684 -0.348411 || C -1.062176 0.305878 -0.174154 || C -1.398214 -1.033900 -0.037350 || C -1.695147 2.710042 -0.238302 || H -2.515245 3.231655 -0.711625 || C -0.451440 2.809223 -1.118673 || H -0.662686 2.451654 -2.117615 || H -0.077130 3.818112 -1.153146 || C -1.432809 3.264388 1.165862 || H -2.295157 3.115935 1.803200 || H -1.224359 4.326612 1.109433 || H -0.579285 2.766418 1.602906 || C 6.502547 -0.452379 1.049659 || H 6.969627 0.438353 1.451634 || H 7.208436 -0.935772 0.385668 || H 6.285084 -1.131847 1.876182 || C 3.565594 -0.688645 -1.306237 || H 4.008514 -0.034376 -2.048538 || H 3.063740 -1.501427 -1.801790 || C 4.674628 -1.212287 -0.393028 || H 4.238746 -1.921523 0.307529 || H 5.427761 -1.717649 -0.985022 || C 4.340984 0.695335 1.089686 || H 4.860591 1.529185 1.546917 || H 3.896870 0.087764 1.880652 || C 3.228780 1.228214 0.180391 || H 2.488123 1.759532 0.751120 || H 3.664051 1.903498 -0.545955 || H -4.833848 -2.521207 0.362420 ===================================================================== Pefloxacin Coordinates: Atom XYZ F 1.433591 -3.040435 -0.708197 || O -5.677673 -1.069525 0.519303 || O -5.685494 1.156199 0.671410 || O -3.391648 -2.236822 0.100015 || N -1.661104 1.463508 0.088079 || N 2.687990 -0.550791 -0.700649 || N 5.035968 0.450545 0.542604 || C -2.984727 1.297142 0.274318 || C -3.612913 0.106604 0.287276 || C -2.871729 -1.108880 0.096720 || C -1.443027 -0.919325 -0.100238 || C -0.637116 -2.039806 -0.291554 || C 0.692350 -1.914803 -0.487026 || C 1.335465 -0.661265 -0.485156 || C 0.524472 0.448491 -0.290624 || C -0.854430 0.341963 -0.108159 || C -1.114411 2.839854 0.051345 || C -0.931092 3.343418 -1.388354 || C -5.077156 0.123828 0.509812 || C 3.680972 -1.483869 -0.136787 || C 4.418304 -0.795698 1.017327 || C 4.052205 1.383890 -0.019395 || C 3.320420 0.684116 -1.170597 || C 5.924813 1.069613 1.528529 || H -5.057636 -1.818024 0.375961 || H -3.571840 2.179917 0.424151 || H -1.094758 -3.006015 -0.304830 || H 0.984639 1.406834 -0.258040 || H -0.187323 2.863117 0.603000 || H -1.816181 3.471244 0.576515 || H -0.260587 2.702202 -1.944655 || H -0.523995 4.347802 -1.377435 || H -1.885340 3.363688 -1.899602 || H 4.397334 -1.729144 -0.910217 || H 3.200928 -2.383116 0.196163 || H 3.717516 -0.611049 1.834127 || H 5.201924 -1.449481 1.379908 || H 4.576969 2.253007 -0.396783 || H 3.333170 1.713466 0.734086 || H 2.590129 1.330492 -1.633503 || H 4.058324 0.411835 -1.915176 || H 6.418581 1.923284 1.081015 || H 6.683151 0.355989 1.824862 || H 5.396815 1.404587 2.423559 ===================================================================== Sparfloxacin Coordinates: Atom XYZ F 0.945627 1.619275 0.259279 || F 1.433655 -2.924754 -0.954202 || O -5.806353 0.958812 0.936763 || O -5.832282 -1.234308 0.539664 || O -3.519198 -2.343720 -0.307459 || N -1.855987 1.345383 0.234417 || N -1.159233 -3.346610 -0.762357 || N 2.590516 -0.452976 -0.430671 || N 5.021994 0.423998 0.586402 || C -3.162957 1.115663 0.449369 || C -3.772978 -0.077332 0.329652 || C -3.016314 -1.242076 -0.092043 || C -1.568423 -1.008196 -0.229815 || C -1.002165 0.266657 -0.030279 || C 0.365985 0.415688 -0.066663 || C 1.230311 -0.632135 -0.379826 || C 0.643069 -1.850039 -0.621510 || C -0.718120 -2.094795 -0.534341 || C 3.230469 0.742467 -0.994044 || C 4.071839 1.431716 0.081047 || C 4.402290 -0.774987 1.176087 || C 3.548627 -1.437691 0.089343 || C 5.508161 -1.724359 1.646970 || C 4.860113 2.605119 -0.506331 || C -1.383880 2.725735 0.252656 || C -0.926328 3.332640 -1.038006 || C -2.236895 3.772148 -0.427385 || C -5.205359 -0.051468 0.625596 || H -3.750954 1.963765 0.724739 || H -2.143010 -3.518184 -0.719705 || H -0.500591 -4.061523 -0.973234 || H 2.485084 1.412590 -1.384726 || H 3.892622 0.430100 -1.794676 || H 3.389439 1.777686 0.853478 || H 3.745628 -0.522738 2.008970 || H 4.201988 -1.767261 -0.710498 || H 3.023129 -2.286693 0.489002 || H 5.089253 -2.643218 2.042370 || H 6.159803 -1.957665 0.814022 || H 6.102577 -1.262083 2.428168 || H 5.532057 2.240176 -1.273495 || H 5.451388 3.092544 0.261962 || H 4.192891 3.344397 -0.936022 || H -0.861325 2.997756 1.143290 || H -0.982710 2.714540 -1.911140 || H -0.084791 3.992982 -0.995514 || H -2.289439 4.733888 0.041633 || H -3.133029 3.459915 -0.923624 || H 5.716458 0.827547 1.192545 || H -6.773054 -1.142562 0.747624 ===================================================================== Moxifloxacin Coordinates: Atom XYZ F 0.915988 -3.249590 -0.575517 || N -2.233460 1.237782 0.132128 || N 2.183698 -0.766465 -0.210027 || N 5.357106 0.884646 -1.087572 || O -6.243834 -1.345508 0.276351 || O -6.274235 0.864079 0.578724 || O -3.933774 -2.464554 -0.160220 || O 0.596104 1.408175 0.419068 || C -3.561452 1.047935 0.266345 || C -4.179530 -0.146681 0.208967 || C -3.424425 -1.338859 -0.041965 || C -1.982064 -1.137543 -0.125869 || C -1.175351 -2.253623 -0.303681 || C 0.168373 -2.128829 -0.359251 || C 0.817127 -0.897094 -0.176423 || C -0.001089 0.207598 0.057137 || C -1.396871 0.119918 0.013713 || C -5.650913 -0.151150 0.373478 || C -1.749810 2.608062 -0.019145 || C -1.174993 3.014768 -1.338071 || C -2.533347 3.533727 -0.925403 || C 0.975164 1.482252 1.827925 || C 2.860549 0.408911 -0.813505 || C 4.291370 -0.109186 -1.106917 || C 5.683247 1.496124 0.204836 || C 6.024406 0.384251 1.204437 || C 4.835606 -0.585302 1.325557 || C 4.494934 -1.202038 -0.039540 || C 3.132520 -1.899320 -0.038491 || H -5.616004 -2.078271 0.095837 || H -4.158675 1.922526 0.411026 || H -1.635668 -3.211212 -0.417967 || H -1.314264 3.022963 0.862092 || H -1.153827 2.270758 -2.108226 || H -0.333077 3.675103 -1.317754 || H -2.622883 4.555101 -0.614555 || H -3.383217 3.142470 -1.446678 || H 0.102773 1.365012 2.456662 || H 1.407113 2.460415 1.965889 || H 1.698028 0.715692 2.058346 || H 2.885034 1.244195 -0.137731 || H 2.346856 0.719633 -1.714864 || H 4.296808 -0.583305 -2.080664 || H 4.871466 2.100538 0.611484 || H 6.537806 2.145426 0.061830 || H 6.260606 0.815399 2.171217 || H 6.895871 -0.148324 0.842097 || H 3.971423 -0.050882 1.704353 || H 5.064261 -1.376673 2.032113 || H 5.284684 -1.877516 -0.341314 || H 3.065011 -2.597279 -0.858080 || H 2.928453 -2.425684 0.883035 || H 5.331321 1.527410 -1.856374 ===================================================================== Norfloxacin Coordinates: Atom XYZ F -2.006470 -2.652170 0.080693 || N 1.649137 1.479313 -0.169578 || N -2.966965 -0.063425 -0.033531 || N -5.730763 0.412442 -0.056191 || O 5.385831 -1.479948 -0.066109 || O 5.656814 0.730585 -0.198480 || O 2.950285 -2.387022 0.031992 || C 2.958909 1.168908 -0.172785 || C 3.449270 -0.083830 -0.109903 || C 2.561872 -1.209210 -0.029240 || C 0.208055 -1.892357 0.044489 || C -1.114517 -1.621531 0.038388 || C -1.602957 -0.304358 -0.013599 || C -0.666775 0.712476 -0.073438 || C 0.706049 0.453925 -0.093574 || C 1.146742 -0.863879 -0.024642 || C 4.923353 -0.228121 -0.129744 || C 1.254663 2.907209 -0.204585 || C 0.961098 3.453799 1.200730 || C -3.485906 1.206160 -0.555898 || C -4.890860 0.974014 -1.119512 || C -5.232571 -0.889076 0.409492 || C -3.839227 -0.677374 0.995159 || H 4.674427 -2.155518 -0.014175 || H 0.554974 -2.902962 0.079438 || H -1.015331 1.718152 -0.080830 || H 1.845691 3.380300 1.820883 || H 0.670800 4.495950 1.136130 || H 0.163428 2.900244 1.677795 || H 2.076369 3.450288 -0.648335 || H 0.405098 3.017248 -0.860586 || H 3.653965 1.981180 -0.233063 || H -3.918125 -0.009334 1.847517 || H -3.419252 -1.616052 1.303239 || H -5.893331 -1.266658 1.178861 || H -5.162619 -1.621685 -0.392621 || H -5.308189 1.919817 -1.440656 || H -4.807798 0.311892 -1.980146 || H -3.542164 1.961186 0.224364 || H -2.838460 1.553271 -1.349075 || H -6.707727 0.404457 -0.287144 ===================================================================== Method RHF basis 6-31++G(d,p) results ===================================================================== Cinoxacin Coordinates: Atom XYZ N -0.779602 1.409812 -0.293204 || N -1.987647 0.924970 -0.235871 || O -3.959727 -1.971298 0.113346 || O -4.550884 0.121570 -0.149040 || O -1.373742 -2.505668 0.197014 || O 3.747737 -1.621660 0.197423 || O 3.990109 0.612357 -0.088026 || C -3.696899 -0.691854 -0.043061 || C -2.226986 -0.324186 -0.077592 || C -1.156959 -1.315101 0.054629 || C 0.179052 -0.755042 0.002932 || C 1.298918 -1.621440 0.128981 || C 2.520658 -1.058027 0.078051 || C 4.689248 -0.620859 -0.096972 || C 2.681316 0.324498 -0.089057 || C 1.642576 1.187268 -0.210064 || C 0.341637 0.619131 -0.165023 || C -0.736235 2.871009 -0.441296 || C -0.612931 3.596808 0.892791 || H 5.108945 -0.783674 -1.081656 || H 5.453596 -0.602265 0.662885 || H 1.139495 -2.673330 0.262618 || H 1.818122 2.236239 -0.323756 || H 0.071960 3.125612 -1.112864 || H -1.662134 3.134003 -0.928436 || H 0.298107 3.331732 1.418130 || H -0.605627 4.668702 0.722674 || H -1.457557 3.359778 1.529573 || H -3.162472 -2.495906 0.182713 ===================================================================== Nalidixic Acid Coordinates: Atom XYZ C -1.081047 3.273520 0.898781 || C -0.731685 2.631085 -0.436885 || N -0.138148 1.291236 -0.284903 || C 1.196238 1.158314 -0.237196 || C 1.863085 -0.012754 -0.069250 || C 1.117751 -1.245936 0.074879 || C -0.339515 -1.084109 0.024277 || C -1.192658 -2.181131 0.148080 || C -2.552404 -1.996352 0.098380 || C -3.042544 -0.696555 -0.075949 || N -2.245596 0.347889 -0.193206 || C -0.935581 0.166782 -0.148513 || C -4.519615 -0.417109 -0.139081 || O 1.636366 -2.339295 0.226324 || C 3.354019 0.053043 -0.049906 || O 3.987328 -1.086592 0.110700 || O 3.939580 1.085830 -0.172825 || H -1.496278 4.261969 0.728455 || H -0.005924 3.230496 -0.970572 || H -1.607613 2.534665 -1.057457 || H 1.767967 2.060399 -0.343939 || H -0.757953 -3.154463 0.280749 || H -3.230404 -2.823296 0.191174 || H -5.101971 -1.323675 -0.033693 || H -4.765401 0.049890 -1.086365 || H -4.797871 0.272703 0.650059 || H 3.375894 -1.818494 0.193337 || H -1.816118 2.682832 1.431261 || H -0.200581 3.380769 1.524466 ===================================================================== Oxolinic Acid Coordinates: Atom XYZ N 0.747781 1.489216 -0.288365 || C 1.985088 0.977724 -0.235591 || C 2.278912 -0.335705 -0.069479 || C 1.206132 -1.294981 0.063306 || C -0.147416 -0.728402 0.007839 || C -1.241658 -1.620079 0.130823 || C -2.485243 -1.096920 0.077327 || C -2.686927 0.271483 -0.090766 || C -1.668387 1.163277 -0.209180 || C -0.352711 0.642272 -0.160339 || O -3.695443 -1.701929 0.196290 || C -4.661725 -0.733055 -0.122442 || O -4.006680 0.523510 -0.093091 || C 0.602596 2.944548 -0.430697 || C 0.393643 3.661604 0.898681 || O 4.585635 0.111180 -0.157328 || C 3.724223 -0.707991 -0.042862 || O 3.996989 -1.982414 0.114014 || O 1.392025 -2.493123 0.210619 || H 2.795279 1.674210 -0.334957 || H -1.050302 -2.666306 0.264745 || H -1.880829 2.205107 -0.325521 || H -5.048557 -0.908411 -1.119088 || H -5.447498 -0.742667 0.615456 || H 1.506680 3.301206 -0.904138 || H -0.203016 3.146398 -1.122292 || H 1.241002 3.501957 1.556776 || H -0.498307 3.317414 1.408597 || H 0.295780 4.728595 0.725139 || H 3.195929 -2.502448 0.190096 ===================================================================== Pipemidic Acid Coordinates: Atom XYZ N -0.793471 0.459566 -0.255601 || C -1.613053 -0.583799 -0.154201 || N -1.213497 -1.858529 0.003280 || C 0.072956 -2.066840 0.077010 || C 1.030820 -1.054553 -0.003877 || C 0.501450 0.222018 -0.180902 || N 1.357962 1.294724 -0.289519 || C 2.689588 1.078878 -0.204605 || C 3.293902 -0.119814 -0.029241 || C 2.470773 -1.335617 0.087562 || C 4.774111 -0.068005 0.022075 || O 5.370701 -1.228663 0.189888 || O 5.396731 0.952836 -0.079989 || N -2.941321 -0.352455 -0.196869 || C -3.904547 -1.445469 -0.308215 || C -5.156795 -1.120621 0.491095 || N -5.693978 0.156675 0.061813 || C -4.742925 1.230127 0.271168 || C -3.478878 0.960968 -0.531974 || O 2.886715 -2.454149 0.241507 || C 0.851665 2.665649 -0.449916 || C 0.528479 3.332646 0.880769 || H 3.305109 1.953529 -0.289627 || H 1.615579 3.220658 -0.979097 || H -0.022163 2.620560 -1.079816 || H 0.169493 4.342359 0.706019 || H -0.240049 2.783318 1.410914 || H 1.408793 3.392905 1.513080 || H 0.401961 -3.082356 0.206137 || H -4.171112 -1.581472 -1.355057 || H -3.452233 -2.352715 0.052084 || H -4.908895 -1.128252 1.556200 || H -5.896516 -1.893873 0.314064 || H -2.737454 1.711957 -0.319776 || H -3.712636 0.995016 -1.595113 || H -5.181000 2.163814 -0.065520 || H -4.473116 1.344836 1.325074 || H -6.560480 0.352490 0.519401 || H 6.306401 -1.076248 0.207582 ===================================================================== Piromidic Acid Coordinates: Atom XYZ O -5.066213 -1.284412 0.046528 || O -5.145483 0.892806 -0.191179 || O -2.654115 -2.402081 0.170031 || N 1.072490 0.495213 -0.135969 || N 1.478400 -1.840920 0.115318 || N -1.075056 1.333751 -0.243300 || N 3.192719 -0.339246 -0.044748 || C 1.879059 -0.558828 -0.022462 || C 0.193376 -2.046097 0.135172 || C -0.758351 -1.024411 0.020037 || C -2.188025 -1.280673 0.047862 || C -3.007787 -0.083245 -0.082555 || C -2.410276 1.122067 -0.216016 || C -0.224954 0.260364 -0.119084 || C -4.501645 -0.106050 -0.081828 || C -0.559545 2.707937 -0.357663 || C -0.304445 3.352204 0.998333 || C 4.191416 -1.397978 0.109285 || C 5.487380 -0.616664 0.323951 || C 5.262002 0.671938 -0.470168 || C 3.784010 0.982824 -0.231106 || H 0.439343 2.795696 1.555374 || H 0.060318 4.364950 0.857528 || H -1.214932 3.400974 1.587277 || H -1.296310 3.270286 -0.916366 || H 0.345518 2.669952 -0.941736 || H -3.027657 1.994736 -0.311949 || H -0.145247 -3.060904 0.245361 || H 3.939081 -2.044507 0.937269 || H 4.232857 -2.008757 -0.787689 || H 5.611412 -0.388083 1.378880 || H 6.359467 -1.172240 -0.000475 || H 5.907556 1.485522 -0.160348 || H 5.435617 0.493217 -1.527614 || H 3.638973 1.589454 0.658728 || H 3.318904 1.497029 -1.061354 || H -4.411553 -1.979707 0.122421 ===================================================================== Rosoxacin Coordinates: Atom XYZ O -5.248894 -1.328824 -0.145345 || O -5.361082 0.816195 0.289015 || O -2.811714 -2.378646 -0.378729 || N -1.315353 1.332567 0.365363 || N 6.063772 0.085830 0.077341 || C -2.634204 1.095805 0.325736 || C -3.209715 -0.108712 0.082074 || C -2.373291 -1.263138 -0.157332 || C -0.924537 -0.997768 -0.112684 || C -0.032780 -2.054692 -0.322418 || C 1.323488 -1.856868 -0.286573 || C 1.831024 -0.572298 -0.044918 || C 0.963054 0.481957 0.160047 || C -0.424737 0.283477 0.136042 || C -4.701524 -0.158143 0.086444 || C -0.861580 2.709177 0.608352 || C -0.540986 3.471521 -0.672593 || C 3.303507 -0.341683 -0.006192 || C 3.893268 0.715470 -0.690238 || C 5.267383 0.879782 -0.615408 || C 5.504842 -0.919870 0.726791 || C 4.143736 -1.180194 0.717766 || H 0.241744 2.988040 -1.245136 || H -1.420190 3.549090 -1.303061 || H -0.211247 4.475709 -0.426009 || H -1.656426 3.207624 1.145530 || H -0.013113 2.680887 1.277011 || H -3.275445 1.937566 0.504571 || H -4.584598 -2.003452 -0.287301 || H -0.446828 -3.025800 -0.516629 || H 1.995297 -2.675635 -0.465190 || H 1.372523 1.451677 0.355249 || H 3.752607 -2.007257 1.281003 || H 6.169616 -1.552640 1.288254 || H 5.742439 1.687094 -1.144922 || H 3.306527 1.385570 -1.291209 ===================================================================== Ciprofloxacin Coordinates: Atom XYZ F -2.091036 -2.759791 -0.501667 || O 2.875681 -2.564646 -0.298144 || C 0.636731 0.242230 0.046347 || O 5.355929 -1.658918 0.021438 || C -1.683215 -0.473900 -0.081250 || C 3.391336 -0.305731 0.106569 || C 2.885446 0.942240 0.269341 || C 1.069415 -1.068364 -0.131749 || C 2.495543 -1.418146 -0.128494 || C 0.115933 -2.081595 -0.306913 || N -3.058003 -0.232029 -0.089264 || C -3.503986 1.132054 -0.327118 || C -4.985001 1.130689 -0.677831 || N -5.733192 0.503852 0.393677 || C -5.313363 -0.868664 0.607708 || C -3.836467 -0.892513 0.963922 || N 1.582083 1.259397 0.210026 || C -0.737210 0.522570 0.083676 || O 5.587522 0.490295 0.380556 || C 4.875232 -0.447681 0.183616 || C 1.171394 2.624723 0.450393 || C 0.562111 3.426144 -0.657055 || C 1.939027 3.747259 -0.171346 || C -1.206785 -1.783414 -0.291470 || H 0.445286 -3.089800 -0.469674 || H -1.064706 1.524768 0.252292 || H 0.787870 2.783586 1.444067 || H 0.480019 2.952225 -1.618830 || H -0.247820 4.089322 -0.408760 || H 2.759204 3.509694 -0.824075 || H 2.089213 4.627271 0.427560 || H 3.563659 1.750768 0.453533 || H -3.505388 -1.913452 1.071009 || H -3.686188 -0.378889 1.915277 || H -5.472241 -1.495098 -0.272932 || H -5.883591 -1.288758 1.429164 || H -5.117313 0.619070 -1.634198 || H -5.322822 2.155198 -0.793669 || H -2.940857 1.545053 -1.155624 || H -3.350769 1.766941 0.548549 || H 4.655664 -2.294336 -0.131014 || H -6.716011 0.554777 0.220382 ===================================================================== Enoxacin Coordinates: Atom XYZ F -1.950406 -2.812165 -0.066136 || O 3.037763 -2.375244 0.084145 || O 5.500654 1.072567 -0.137182 || O 5.506605 -1.120059 0.020362 || N 1.461490 1.375926 -0.194559 || N -0.687971 0.522571 -0.131066 || N -2.898274 -0.183651 -0.137247 || N -5.580475 0.649184 0.096350 || C 2.788300 1.177118 -0.163761 || C 3.412907 -0.026549 -0.074362 || C 2.612989 -1.251926 0.003039 || C 1.158225 -0.992997 -0.028635 || C 0.247715 -2.059363 0.007955 || C -1.079969 -1.799807 -0.027686 || C -1.552356 -0.467188 -0.080338 || C 0.616808 0.277624 -0.120494 || C 0.931284 2.746380 -0.244693 || C 0.627601 3.313135 1.136184 || C 4.891471 0.040337 -0.068094 || C -3.779010 -0.766888 0.882024 || C -5.221120 -0.721087 0.406113 || C -4.731045 1.202019 -0.940579 || C -3.279627 1.181524 -0.484650 || H 3.393642 2.061308 -0.217683 || H 0.613286 -3.068496 0.038634 || H 1.676448 3.349094 -0.747635 || H 0.044591 2.735648 -0.857730 || H 1.520787 3.341220 1.752475 || H 0.252267 4.327410 1.039678 || H -0.123285 2.718513 1.641572 || H -3.493423 -1.786296 1.078306 || H -3.689696 -0.196358 1.807002 || H -5.329168 -1.386427 -0.453961 || H -5.865710 -1.086311 1.198377 || H -4.811487 0.649812 -1.880666 || H -5.025839 2.229009 -1.128881 || H -2.642200 1.529384 -1.284094 || H -3.150852 1.849529 0.365904 || H -6.544680 0.717840 -0.156932 || H 6.440386 -0.955719 0.015758 ===================================================================== Nadifloxacin Coordinates: Atom XYZ F -1.639045 -2.787203 0.226114 || O 6.010652 0.597799 -0.197194 || O 5.800771 -1.575453 -0.008229 || O 3.318234 -2.532237 0.134327 || O -6.731267 0.435389 -0.111638 || N 1.994645 1.298396 -0.163666 || N -2.631266 -0.196054 -0.031307 || C 3.296415 1.006431 -0.160626 || C 3.820051 -0.246184 -0.078327 || C 2.934521 -1.378645 0.038710 || C 1.496488 -1.047571 0.030505 || C 0.571133 -2.087902 0.130589 || C -0.755976 -1.792269 0.116479 || C -1.240773 -0.484940 -0.011367 || C -0.330140 0.555546 -0.120401 || C 1.050800 0.269455 -0.080547 || C 1.586941 2.717263 -0.127417 || C 0.272762 2.868345 -0.881235 || C -0.816710 1.978415 -0.295507 || C 1.542802 3.233285 1.311358 || C 5.306449 -0.362031 -0.101070 || C -3.361852 -0.723692 -1.183866 || C -4.738234 -0.071379 -1.273011 || C -5.514659 -0.256478 0.020715 || C -4.694820 0.252791 1.202350 || C -3.319498 -0.407760 1.240748 || H 5.106164 -2.230354 0.064674 || H 3.972400 1.837943 -0.226808 || H 0.915635 -3.099716 0.220431 || H -1.153498 2.369748 0.660523 || H -0.035179 3.908374 -0.855293 || H 0.841877 2.672787 1.919121 || H 2.520416 3.156870 1.775100 || H 1.246766 4.277565 1.321340 || H -7.285442 0.280286 0.635804 || H -1.685068 1.980161 -0.938340 || H 0.438467 2.607220 -1.922839 || H 2.355417 3.258528 -0.665180 || H -3.468031 -1.807367 -1.129340 || H -2.792273 -0.500066 -2.078921 || H -5.297236 -0.501415 -2.098359 || H -4.633476 0.992628 -1.464487 || H -5.215220 0.052349 2.137398 || H -4.584782 1.329544 1.110185 || H -3.423829 -1.470006 1.467322 || H -2.722091 0.033223 2.030717 || H -5.714584 -1.319941 0.160131 ===================================================================== Fleroxacin Coordinates: Atom XYZ F -1.803235 -2.744747 0.574403 || F -0.831882 1.639500 -0.651161 || F 2.453349 3.386152 1.262081 || N 1.957709 1.140935 -0.511806 || N -2.744588 -0.273528 -0.006283 || N -5.506046 0.273743 -0.194926 || C 5.205402 -0.627597 -0.141100 || C 3.722388 -0.449877 -0.141612 || C 2.793090 -1.510688 0.153483 || C 1.370002 -1.126813 0.081446 || C 0.978913 0.173934 -0.241440 || C 3.251955 0.786082 -0.439362 || C 1.676426 2.557352 -0.796218 || C 1.349859 3.360396 0.445270 || C -0.402880 0.421577 -0.297110 || C -1.371811 -0.519797 -0.011657 || C -0.905136 -1.806078 0.303297 || C 0.415673 -2.114030 0.344717 || C -3.531412 -0.855203 -1.089202 || C -4.979044 -0.999240 -0.648923 || C -4.714705 0.803794 0.898791 || C -3.270966 0.999776 0.461832 || C -6.912777 0.195830 0.133843 || O 5.651200 -1.823515 0.169405 || O 5.944169 0.269020 -0.411373 || O 3.125639 -2.646809 0.438375 || H 3.965708 1.560356 -0.639349 || H 0.885004 2.644185 -1.519992 || H 2.571903 2.964869 -1.241994 || H 1.113512 4.380967 0.170983 || H 0.533101 2.938920 1.011946 || H 0.743690 -3.103389 0.596899 || H -3.132773 -1.828820 -1.339851 || H -3.480638 -0.225201 -1.978835 || H -5.570998 -1.342440 -1.491189 || H -5.037892 -1.760501 0.135479 || H -4.744025 0.145238 1.773126 || H -5.125031 1.764944 1.192017 || H -3.237632 1.764673 -0.310141 || H -2.679474 1.336887 1.305025 || H -7.472780 -0.144211 -0.730020 || H -7.281026 1.178791 0.405435 || H -7.116262 -0.487749 0.964269 || H 4.934069 -2.429780 0.351795 ===================================================================== Lomefloxacin Coordinates: Atom XYZ F -1.755005 -2.620418 -0.237765 || F -0.775619 1.926572 -0.131589 || O 5.994473 0.525565 0.079148 || O 5.694461 -1.645290 0.093748 || O 3.171641 -2.505162 -0.015462 || N 2.015564 1.403247 -0.132654 || N -2.687043 -0.077461 -0.312031 || N -5.415690 0.491722 -0.310061 || C 3.302631 1.037999 -0.060632 || C 3.772053 -0.234541 -0.013377 || C 2.840735 -1.332616 -0.043711 || C 1.421209 -0.938547 -0.109007 || C 0.464101 -1.958340 -0.130142 || C -0.854111 -1.646006 -0.195797 || C -1.316318 -0.319982 -0.224130 || C -0.347061 0.661686 -0.172821 || C 1.034692 0.403694 -0.143542 || C -3.491223 -0.367496 0.872246 || C -4.937716 -0.639106 0.471066 || C -5.822412 -0.842214 1.693971 || C -4.627283 0.723623 -1.506325 || C -3.193598 1.034048 -1.105437 || C 1.746860 2.859336 -0.162199 || C 1.479820 3.443266 1.218689 || C 5.252477 -0.409204 0.056899 || H 4.974742 -2.275685 0.066887 || H 4.018782 1.836505 -0.043574 || H 0.789199 -2.980096 -0.113417 || H -3.461356 0.472763 1.568997 || H -3.086050 -1.237164 1.371675 || H -4.938841 -1.555736 -0.125386 || H -6.846675 -1.048839 1.396495 || H -5.827012 0.045441 2.318135 || H -5.477137 -1.684505 2.286061 || H -4.630716 -0.135718 -2.180990 || H -5.041257 1.573789 -2.038689 || H -2.577901 1.142645 -1.990464 || H -3.175357 1.971257 -0.554839 || H 0.936139 3.054841 -0.840670 || H 2.630561 3.312183 -0.589246 || H 1.306824 4.511251 1.130948 || H 2.332047 3.291959 1.873255 || H 0.607611 2.997884 1.679499 || H -6.381535 0.374774 -0.541246 ===================================================================== Sweidan Coordinates: Atom XYZ S -1.646016 5.628529 0.095099 || Cl -5.104132 -4.354281 -0.376554 || Cl 8.035635 -0.849035 0.666882 || F -5.421139 -1.454757 -0.554078 || O -2.533798 1.049132 1.629757 || O 0.442241 1.662970 -1.897506 || O 1.898466 1.022015 0.549384 || O 2.726219 -0.320455 -1.011154 || N -0.195426 -3.000349 -0.167680 || N -2.081265 3.109628 0.835175 || N -0.629879 3.414062 -0.968037 || C -1.519868 -2.601541 -0.181817 || C -1.828983 -1.233851 -0.213915 || C -0.780081 -0.225598 -0.215852 || C 0.538044 -0.730725 -0.309734 || C 0.759030 -2.079429 -0.289847 || C -2.542170 -3.567365 -0.216367 || C -3.845791 -3.177057 -0.319445 || C -4.157407 -1.814983 -0.406930 || C -3.186231 -0.873055 -0.361556 || C -1.066905 1.175493 -0.186188 || C -1.945556 1.713917 0.805835 || C -1.441752 3.960726 -0.017522 || C -0.344172 2.048473 -1.058507 || C -2.952110 3.632056 1.915013 || C -2.188356 3.870340 3.210021 || C 0.050849 4.268638 -1.968458 || C 1.424601 4.733380 -1.506212 || C 0.167132 -4.405330 -0.148563 || C 1.321092 -4.858238 0.688784 || C -0.074563 -5.217850 1.083585 || C 1.769314 0.125306 -0.217398 || C 3.928173 0.451819 -1.122882 || C 4.943526 0.132415 -0.038466 || C 5.403133 -1.325467 -0.039773 || C 6.456554 -1.643620 1.010676 || H 1.759847 -2.455592 -0.332714 || H -2.315438 -4.611055 -0.179621 || H -3.469037 0.152525 -0.448964 || H -3.399971 4.541096 1.557894 || H -3.721144 2.894032 2.065170 || H -2.873527 4.243398 3.966244 || H -1.405747 4.606611 3.071717 || H -1.751168 2.948319 3.575578 || H -0.592217 5.106881 -2.167421 || H 0.138641 3.670769 -2.859830 || H 1.880728 5.333684 -2.288799 || H 2.069862 3.886205 -1.306602 || H 1.351192 5.341103 -0.613077 || H 0.025314 -4.884460 -1.101620 || H 1.958909 -5.616341 0.271579 || H 1.829136 -4.134191 1.299739 || H -0.488135 -4.709761 1.936309 || H -0.411498 -6.230888 0.953812 || H 4.311689 0.200016 -2.102151 || H 3.663387 1.497794 -1.105202 || H 4.530225 0.396092 0.929848 || H 5.797033 0.782932 -0.205374 || H 5.781632 -1.603244 -1.019664 || H 4.555480 -1.976409 0.166101 || H 6.664199 -2.702291 1.046552 || H 6.157511 -1.307921 1.993092 ===================================================================== Hashimoto Coordinates: Atom XYZ F 1.695740 -3.034494 -0.099603 || O -6.041161 0.173729 -0.102994 || O -5.773909 -1.997095 -0.240719 || O -3.270378 -2.902470 -0.206438 || O 5.895158 -1.704876 0.010525 || N -2.045947 0.960802 0.093536 || N 2.615407 -0.404467 0.026605 || C -3.339195 0.640580 0.036399 || C -3.829582 -0.623073 -0.082602 || C -2.915429 -1.738424 -0.124225 || C -1.486960 -1.374454 -0.065379 || C -0.531869 -2.391202 -0.112486 || C 0.786561 -2.059422 -0.070441 || C 1.234121 -0.733832 -0.003024 || C 0.292639 0.284627 0.034358 || C -1.077537 -0.044653 0.025545 || C -1.669450 2.358800 0.383809 || C -0.378264 2.683223 -0.373811 || C 0.737763 1.731758 0.056502 || C -1.626433 2.589057 1.896377 || C -5.311693 -0.771404 -0.142989 || C 3.364003 -0.751977 -1.184445 || C 4.713634 -0.040414 -1.174200 || C 5.507836 -0.351307 0.088428 || C 4.657394 -0.081479 1.329954 || C 3.306300 -0.786902 1.258638 || C 0.012955 4.162409 -0.244281 || C 1.074827 4.610208 -1.250405 || H -5.061923 -2.637322 -0.256920 || H -4.036633 1.454835 0.094044 || H -0.845970 -3.414784 -0.177176 || H -1.412256 3.627488 2.120354 || H -2.587735 2.347012 2.336909 || H -0.876671 1.971721 2.377766 || H 2.019437 4.098067 -1.100388 || H 0.751737 4.424336 -2.270880 || H 1.263333 5.674474 -1.152699 || H 0.368456 4.365572 0.762637 || H -0.876257 4.773766 -0.386042 || H -2.463420 2.966337 -0.033413 || H 1.089746 1.993146 1.051831 || H 1.591916 1.835511 -0.595439 || H 2.693204 -0.484922 2.100979 || H 3.446726 -1.864174 1.320915 || H 3.514032 -1.824530 -1.272896 || H 2.787816 -0.425039 -2.043454 || H 4.556249 1.033643 -1.230348 || H 5.292264 -0.340105 -2.042075 || H 5.189204 -0.404329 2.223362 || H 4.500973 0.990758 1.418927 || H 6.438812 -1.939865 0.744543 || H 6.396363 0.276783 0.115594 || H -0.594681 2.490714 -1.424034 ===================================================================== Ofloxacin Coordinates: Atom XYZ F -1.629166 -2.794238 -0.315285 || O 3.360813 -2.524313 -0.231990 || O 5.827027 -1.533765 -0.086190 || O 6.005837 0.634940 0.171807 || O -0.735627 1.777404 0.312482 || N 1.984857 1.271184 0.197093 || N -2.632403 -0.313185 -0.039084 || N -5.405449 0.178630 0.132054 || C 5.315944 -0.332167 0.049069 || C 3.293235 1.007457 0.176561 || H 3.955128 1.847352 0.276344 || C 3.826828 -0.235468 0.040468 || C 2.954989 -1.382965 -0.102133 || C 0.579645 -2.112525 -0.198853 || H 0.914497 -3.123916 -0.321300 || C -0.746347 -1.809772 -0.182646 || C -1.245999 -0.503909 -0.023765 || C -0.308572 0.503949 0.128091 || C 1.068719 0.228299 0.072554 || C 1.512605 -1.079280 -0.075044 || C 1.498069 2.655909 0.270394 || H 2.200941 3.205879 0.885877 || C 0.162238 2.616704 0.993744 || H 0.294289 2.262419 2.012258 || H -0.292327 3.596346 1.016111 || C 1.411738 3.297260 -1.112823 || H 2.380328 3.286580 -1.600157 || H 1.090210 4.330016 -1.022556 || H 0.704429 2.772580 -1.743907 || C -6.814167 -0.004339 -0.139044 || H -7.225260 0.900561 -0.572751 || H -7.343587 -0.202098 0.786447 || H -7.008991 -0.832831 -0.827808 || C -3.369130 -0.711655 1.152858 || H -3.317532 0.066687 1.917073 || H -2.931725 -1.614218 1.559354 || C -4.822431 -0.974610 0.792006 || H -4.874537 -1.866290 0.159064 || H -5.381954 -1.177358 1.699765 || C -4.657472 0.528690 -1.061230 || H -5.108552 1.409469 -1.507909 || H -4.686246 -0.276381 -1.803071 || C -3.211438 0.841187 -0.707549 || H -2.649455 1.042004 -1.612080 || H -3.183315 1.731306 -0.085243 || H 5.141994 -2.197096 -0.173197 ===================================================================== Pefloxacin Coordinates: Atom XYZ F -1.656934 -2.605210 0.264043 || O 5.788197 -1.380608 0.063688 || O 5.997099 0.782187 -0.220860 || O 3.306192 -2.337384 0.208154 || N 1.980745 1.479978 -0.285417 || N -2.638337 0.029493 -0.056380 || N -5.467399 -0.054779 -0.032431 || C 3.285079 1.185064 -0.253602 || C 3.806038 -0.059679 -0.091531 || C 2.920951 -1.190245 0.061745 || C 1.484880 -0.858998 0.027271 || C 0.551740 -1.892355 0.163003 || C -0.779838 -1.609962 0.134530 || C -1.259539 -0.303538 -0.025444 || C -0.334857 0.709491 -0.158337 || C 1.043926 0.454144 -0.138404 || C 1.582363 2.886983 -0.429470 || C 1.271462 3.563310 0.901254 || C 5.293681 -0.173810 -0.090110 || C -3.372059 -0.480578 -1.212991 || C -4.742649 0.175125 -1.266803 || C -4.730732 0.454435 1.107586 || C -3.360210 -0.198024 1.193907 || C -6.818624 0.456931 -0.085796 || H 5.094161 -2.033980 0.154139 || H 3.964487 2.007982 -0.367947 || H 0.898541 -2.900077 0.287689 || H -0.724739 1.699690 -0.272089 || H 0.741917 2.939931 -1.106853 || H 2.402887 3.393193 -0.918781 || H 0.460196 3.071313 1.424463 || H 0.985924 4.595733 0.726410 || H 2.142986 3.557678 1.547035 || H -3.491817 -1.561829 -1.171229 || H -2.816589 -0.232847 -2.110956 || H -4.623032 1.245883 -1.466832 || H -5.306783 -0.254113 -2.088509 || H -5.286324 0.228442 2.011998 || H -4.610147 1.542229 1.052399 || H -2.796414 0.250383 2.004730 || H -3.479761 -1.259134 1.405386 || H -7.342875 0.205461 0.829370 || H -7.351526 0.000738 -0.912528 || H -6.855325 1.544046 -0.213394 ===================================================================== Sparfloxacin Coordinates: Atom XYZ F 0.760551 1.653259 0.667638 || F 1.528854 -2.714412 -0.829050 || O -5.984183 0.725344 0.783935 || O -5.852623 -1.439611 0.430940 || O -3.490443 -2.294367 -0.678457 || N -2.002755 1.341242 0.326805 || N -1.033598 -3.271177 -0.886534 || N 2.563633 -0.229278 0.075864 || N 5.298630 0.279875 0.202316 || C -3.304391 1.046747 0.471837 || C -3.866096 -0.164296 0.251569 || C -3.037972 -1.249364 -0.270767 || C -1.582597 -0.975450 -0.263049 || C -1.087464 0.305702 0.080577 || C 0.274063 0.495443 0.200287 || C 1.206993 -0.505122 -0.088337 || C 0.693688 -1.718932 -0.487127 || C -0.667209 -2.010981 -0.555175 || C 3.167952 0.724923 -0.847224 || C 4.404866 1.349792 -0.212605 || C 4.699966 -0.646302 1.151849 || C 3.478505 -1.281704 0.495646 || C 5.719218 -1.702567 1.559913 || C 5.119802 2.277487 -1.186706 || C -1.612469 2.739250 0.379178 || C -1.080993 3.395303 -0.848266 || C -2.445978 3.750010 -0.346433 || C -5.321912 -0.236196 0.504606 || H -3.933708 1.861297 0.767611 || H -1.993719 -3.457559 -1.061361 || H -0.334410 -3.904201 -1.189931 || H 2.451050 1.499498 -1.080783 || H 3.451175 0.228137 -1.777593 || H 4.064344 1.932501 0.648167 || H 4.355821 -0.120990 2.047728 || H 3.805805 -1.894805 -0.341234 || H 2.972957 -1.920063 1.209225 || H 5.289248 -2.400573 2.272171 || H 6.066270 -2.257456 0.694415 || H 6.582628 -1.241897 2.032298 || H 5.451827 1.732501 -2.064354 || H 5.992545 2.726219 -0.720254 || H 4.466079 3.085068 -1.503474 || H -1.185626 3.036592 1.318139 || H -1.028614 2.801095 -1.743375 || H -0.274831 4.095673 -0.725278 || H -2.594011 4.698820 0.137732 || H -3.288262 3.411583 -0.922526 || H 6.145634 0.660827 0.575255 || H -6.778053 -1.359901 0.620997 ===================================================================== Moxifloxacin Coordinates: Atom XYZ F 0.911117 -3.212136 -0.680925 || N -2.224530 1.232615 0.125997 || N 2.205302 -0.770709 -0.144307 || N 5.381934 0.744697 -1.172535 || O -6.285571 -1.281167 0.307218 || O -6.259055 0.877789 0.681054 || O -3.948528 -2.434289 -0.237447 || O 0.585117 1.359256 0.489601 || C -3.546290 1.049989 0.283547 || C -4.189023 -0.143155 0.229533 || C -3.437819 -1.338000 -0.082705 || C -1.981571 -1.147144 -0.171523 || C -1.172486 -2.265719 -0.374386 || C 0.178256 -2.129663 -0.408380 || C 0.830135 -0.907147 -0.163191 || C 0.006437 0.192431 0.096693 || C -1.394007 0.107386 0.001217 || C -5.667565 -0.128061 0.427963 || C -1.754343 2.591260 -0.095068 || C -1.183872 2.963026 -1.417991 || C -2.527274 3.487316 -1.014977 || C 0.857490 1.439669 1.874511 || C 2.883581 0.305280 -0.870277 || C 4.316473 -0.228279 -1.055493 || C 5.709930 1.501947 0.023534 || C 6.050391 0.544318 1.159713 || C 4.883952 -0.410636 1.416715 || C 4.501237 -1.171055 0.141108 || C 3.135132 -1.847413 0.215010 || H -5.672569 -1.984017 0.090415 || H -4.126634 1.936945 0.440445 || H -1.627065 -3.224720 -0.530459 || H -1.315380 3.046923 0.771215 || H -1.164305 2.204151 -2.179921 || H -0.335732 3.623131 -1.421435 || H -2.620828 4.519025 -0.726005 || H -3.386835 3.092764 -1.526182 || H -0.062258 1.397071 2.449987 || H 1.343171 2.391554 2.039600 || H 1.513257 0.636249 2.186262 || H 2.874091 1.231827 -0.311927 || H 2.398114 0.495870 -1.824027 || H 4.336662 -0.830303 -1.959201 || H 4.902076 2.165323 0.345534 || H 6.563248 2.131085 -0.206452 || H 6.281500 1.108494 2.059450 || H 6.940010 -0.020136 0.891113 || H 4.029858 0.158539 1.777825 || H 5.136742 -1.121215 2.199515 || H 5.275911 -1.899550 -0.078241 || H 3.095435 -2.675909 -0.480565 || H 2.904906 -2.230900 1.204377 || H 5.249347 1.340004 -1.963805 ===================================================================== Norfloxacin Coordinates: Atom XYZ F -1.953499 -2.722696 -0.050066 || N 1.606284 1.459105 -0.191949 || N -2.992330 -0.192740 -0.169565 || N -5.692321 0.543622 0.140286 || O 5.462154 -1.349130 0.024145 || O 5.637820 0.831640 -0.104482 || O 2.999799 -2.356790 0.058312 || C 2.918096 1.186925 -0.156862 || C 3.459889 -0.054464 -0.074150 || C 2.591659 -1.209204 -0.015048 || C 0.232402 -1.954895 -0.008097 || C -1.098024 -1.699458 -0.046971 || C -1.611867 -0.388566 -0.109999 || C -0.695248 0.646929 -0.150129 || C 0.688710 0.408430 -0.133337 || C 1.156639 -0.900403 -0.049315 || C 4.949323 -0.142815 -0.053809 || C 1.188920 2.866352 -0.244652 || C 0.857854 3.448150 1.125559 || C -3.476294 1.077237 -0.688465 || C -4.953127 0.956676 -1.036083 || C -5.234624 -0.741040 0.636209 || C -3.761277 -0.644710 0.994798 || H 4.777016 -2.017707 0.056573 || H 0.592420 -2.964949 0.031889 || H -1.064425 1.648547 -0.180652 || H 1.725658 3.414453 1.775463 || H 0.555621 4.485108 1.017965 || H 0.053350 2.908067 1.610482 || H 2.005836 3.416096 -0.691181 || H 0.354479 2.954392 -0.925887 || H 3.581689 2.029225 -0.200065 || H -3.636012 0.059367 1.819497 || H -3.400915 -1.610393 1.312589 || H -5.800259 -0.998819 1.525029 || H -5.366213 -1.541228 -0.095550 || H -5.320143 1.923551 -1.363951 || H -5.060617 0.253271 -1.865189 || H -3.351428 1.885414 0.036003 || H -2.917730 1.325596 -1.583174 || H -6.674623 0.527725 -0.042338 ===================================================================== Method RHF basis 6-31+G(d,p) results ===================================================================== Cinoxacin Coordinates: Atom XYZ N -0.779509 1.409806 -0.293459 || N -1.987585 0.924974 -0.236172 || O -3.959872 -1.971185 0.112947 || O -4.550813 0.121853 -0.148522 || O -1.373769 -2.505766 0.196312 || O 3.747735 -1.621382 0.198878 || O 3.990251 0.612123 -0.087109 || C -3.696892 -0.691689 -0.043159 || C -2.226966 -0.324187 -0.077982 || C -1.157017 -1.315162 0.054437 || C 0.179015 -0.754940 0.003572 || C 1.298794 -1.621370 0.130007 || C 2.520545 -1.057950 0.079117 || C 4.688598 -0.621405 -0.099988 || C 2.681286 0.324535 -0.088134 || C 1.642665 1.187314 -0.209912 || C 0.341719 0.619245 -0.164518 || C -0.736162 2.871034 -0.441495 || C -0.612289 3.596690 0.892636 || H 5.103455 -0.784295 -1.086760 || H 5.456783 -0.603677 0.655949 || H 1.139333 -2.673279 0.263746 || H 1.818354 2.236281 -0.323889 || H 0.071635 3.125670 -1.113505 || H -1.662421 3.133979 -0.927903 || H 0.298681 3.331496 1.418061 || H -0.604575 4.668604 0.722629 || H -1.456789 3.360028 1.529652 || H -3.162821 -2.496107 0.181907 ===================================================================== Nalidixic Acid Coordinates: Atom XYZ C -1.083224 3.273524 0.898093 || C -0.732206 2.630915 -0.437068 || N -0.138258 1.291298 -0.284133 || C 1.196161 1.158616 -0.236187 || C 1.863180 -0.012481 -0.069130 || C 1.118129 -1.245809 0.074995 || C -0.339150 -1.084255 0.024003 || C -1.192118 -2.181417 0.147740 || C -2.551903 -1.996797 0.098394 || C -3.042258 -0.697070 -0.075658 || N -2.245467 0.347501 -0.192698 || C -0.935448 0.166609 -0.148153 || C -4.519345 -0.417828 -0.139563 || O 1.636885 -2.339033 0.226660 || C 3.354117 0.053548 -0.050051 || O 3.987736 -1.085963 0.110214 || O 3.939433 1.086463 -0.172997 || H -1.498631 4.261747 0.726914 || H -0.006243 3.230520 -0.970177 || H -1.607624 2.533962 -1.058253 || H 1.767761 2.060849 -0.342403 || H -0.757241 -3.154704 0.280234 || H -3.229772 -2.823867 0.191229 || H -5.101864 -1.323086 -0.024464 || H -4.766260 0.039539 -1.091305 || H -4.796472 0.280252 0.642551 || H 3.376716 -1.818144 0.193169 || H -1.818675 2.682843 1.429970 || H -0.203665 3.381425 1.524857 ===================================================================== Oxolinic Acid Coordinates: Atom XYZ N 0.747674 1.489344 -0.287875 || C 1.985032 0.977904 -0.234997 || C 2.278881 -0.335591 -0.069582 || C 1.206229 -1.294868 0.063900 || C -0.147372 -0.728372 0.008306 || C -1.241473 -1.620158 0.131406 || C -2.485104 -1.097025 0.078085 || C -2.686873 0.271380 -0.089869 || C -1.668489 1.163253 -0.208746 || C -0.352795 0.642337 -0.159858 || O -3.695410 -1.701859 0.197346 || C -4.660830 -0.733715 -0.125833 || O -4.006786 0.523141 -0.092252 || C 0.602409 2.944627 -0.430806 || C 0.392755 3.662044 0.898308 || O 4.585567 0.111181 -0.158204 || C 3.724178 -0.707966 -0.043486 || O 3.996996 -1.982441 0.113049 || O 1.392208 -2.492915 0.211629 || H 2.795230 1.674418 -0.334240 || H -1.050030 -2.666416 0.265352 || H -1.881157 2.205076 -0.325155 || H -5.042313 -0.908822 -1.124622 || H -5.450518 -0.744536 0.607789 || H 1.506678 3.301272 -0.903835 || H -0.202878 3.146287 -1.122794 || H 1.239853 3.503024 1.556834 || H -0.499210 3.317991 1.408196 || H 0.294668 4.728935 0.724332 || H 3.196079 -2.502582 0.189748 ===================================================================== Pipemidic Acid Coordinates: Atom XYZ N -0.793491 0.459477 -0.257365 || C -1.613092 -0.583989 -0.156838 || N -1.213463 -1.858628 0.000987 || C 0.072941 -2.066906 0.075531 || C 1.030782 -1.054545 -0.004852 || C 0.501366 0.222035 -0.181803 || N 1.357804 1.294866 -0.289566 || C 2.689419 1.079158 -0.203615 || C 3.293716 -0.119548 -0.028384 || C 2.470691 -1.335503 0.087451 || C 4.773893 -0.067581 0.023957 || O 5.370469 -1.228228 0.191857 || O 5.396344 0.953402 -0.077404 || N -2.941228 -0.352895 -0.201048 || C -3.905029 -1.445591 -0.310270 || C -5.153987 -1.121232 0.494402 || N -5.692065 0.156737 0.068763 || C -4.740222 1.230136 0.273793 || C -3.479703 0.960489 -0.534746 || O 2.886679 -2.454023 0.241252 || C 0.851346 2.665631 -0.451150 || C 0.524486 3.332438 0.878749 || H 3.304908 1.953912 -0.287718 || H 1.616358 3.220967 -0.978324 || H -0.021004 2.620353 -1.083077 || H 0.166659 4.342402 0.703122 || H -0.246033 2.783613 1.406403 || H 1.402750 3.392083 1.513859 || H 0.401942 -3.082385 0.204807 || H -4.175690 -1.579670 -1.356267 || H -3.451511 -2.353471 0.046860 || H -4.901931 -1.130552 1.558535 || H -5.894936 -1.893730 0.319263 || H -2.737102 1.711385 -0.326487 || H -3.718243 0.993494 -1.596808 || H -5.179918 2.163660 -0.061188 || H -4.465758 1.345282 1.326463 || H -6.557140 0.352552 0.528888 || H 6.306180 -1.075949 0.210283 ===================================================================== Piromidic Acid Coordinates: Atom XYZ O -5.066311 -1.284205 0.046616 || O -5.145489 0.893114 -0.190051 || O -2.654421 -2.402042 0.168957 || N 1.072467 0.494969 -0.136194 || N 1.478176 -1.841147 0.114962 || N -1.074950 1.333824 -0.242935 || N 3.192611 -0.339693 -0.045900 || C 1.878976 -0.559180 -0.023122 || C 0.193152 -2.046237 0.135164 || C -0.758511 -1.024428 0.020199 || C -2.188220 -1.280622 0.047520 || C -3.007798 -0.083020 -0.082206 || C -2.410213 1.122298 -0.215051 || C -0.224979 0.260305 -0.118888 || C -4.501682 -0.105822 -0.081244 || C -0.559199 2.707894 -0.358358 || C -0.303075 3.352663 0.997219 || C 4.191379 -1.398238 0.109246 || C 5.486847 -0.616512 0.325391 || C 5.262051 0.671834 -0.469269 || C 3.783810 0.982540 -0.231632 || H 0.441329 2.796686 1.553888 || H 0.061344 4.365420 0.855644 || H -1.212887 3.401611 1.587084 || H -1.296097 3.270193 -0.916884 || H 0.345677 2.669469 -0.942664 || H -3.027526 1.995092 -0.310345 || H -0.145583 -3.060990 0.245560 || H 3.938222 -2.044667 0.937041 || H 4.233865 -2.009038 -0.787617 || H 5.609572 -0.387838 1.380409 || H 6.359426 -1.171870 0.001946 || H 5.907116 1.485560 -0.158845 || H 5.436761 0.493026 -1.526487 || H 3.637590 1.589044 0.658041 || H 3.319403 1.496552 -1.062378 || H -4.411818 -1.979705 0.122088 ===================================================================== Rosoxacin Coordinates: Atom XYZ O -5.248919 -1.329021 -0.144719 || O -5.361123 0.816155 0.288779 || O -2.811705 -2.378631 -0.378657 || N -1.315413 1.332748 0.364827 || N 6.063643 0.085525 0.077344 || C -2.634289 1.096060 0.324623 || C -3.209745 -0.108550 0.081356 || C -2.373324 -1.263064 -0.157555 || C -0.924571 -0.997655 -0.112825 || C -0.032898 -2.054735 -0.322125 || C 1.323369 -1.856934 -0.286312 || C 1.830920 -0.572335 -0.044990 || C 0.963063 0.482085 0.159664 || C -0.424753 0.283646 0.135681 || C -4.701552 -0.158176 0.086266 || C -0.861560 2.709125 0.609121 || C -0.540036 3.472212 -0.671187 || C 3.303422 -0.341853 -0.006398 || C 3.893472 0.714181 -0.691854 || C 5.267611 0.878304 -0.617101 || C 5.504427 -0.918936 0.728431 || C 4.143335 -1.179269 0.719197 || H 0.242180 2.988533 -1.244194 || H -1.419019 3.551288 -1.301729 || H -0.209311 4.475866 -0.423800 || H -1.656627 3.207386 1.146102 || H -0.013517 2.680256 1.278257 || H -3.275582 1.937878 0.503061 || H -4.584783 -2.003750 -0.286884 || H -0.447028 -3.025867 -0.516114 || H 1.995207 -2.675772 -0.464623 || H 1.372694 1.451799 0.354684 || H 3.751960 -2.005471 1.283532 || H 6.168951 -1.550745 1.291279 || H 5.742934 1.684611 -1.147913 || H 3.306958 1.383412 -1.294020 ===================================================================== Ciprofloxacin Coordinates: Atom XYZ F -2.091353 -2.759317 -0.500844 || O 2.875393 -2.564501 -0.299867 || C 0.636816 0.242477 0.046380 || O 5.355742 -1.659459 0.021584 || C -1.683167 -0.473519 -0.080683 || C 3.391308 -0.305903 0.106285 || C 2.885655 0.942124 0.269142 || C 1.069322 -1.068170 -0.131871 || C 2.495430 -1.418126 -0.129311 || C 0.115765 -2.081340 -0.306785 || N -3.057914 -0.231576 -0.088308 || C -3.504166 1.132275 -0.326992 || C -4.984915 1.130200 -0.678674 || N -5.733321 0.502959 0.392209 || C -5.313166 -0.869074 0.607611 || C -3.836497 -0.892048 0.964736 || N 1.582319 1.259557 0.209750 || C -0.737086 0.522900 0.084168 || O 5.587533 0.489595 0.381297 || C 4.875156 -0.448173 0.183751 || C 1.171831 2.624855 0.450587 || C 0.562122 3.426368 -0.656557 || C 1.939277 3.747213 -0.171652 || C -1.206925 -1.783034 -0.291050 || H 0.445029 -3.089588 -0.469616 || H -1.064567 1.525070 0.253024 || H 0.788764 2.783714 1.444424 || H 0.479369 2.952534 -1.618275 || H -0.247421 4.089790 -0.407729 || H 2.759043 3.509449 -0.824786 || H 2.089893 4.627332 0.426958 || H 3.564057 1.750493 0.453350 || H -3.505001 -1.912787 1.072287 || H -3.686992 -0.378000 1.915963 || H -5.471211 -1.496454 -0.272516 || H -5.883828 -1.288538 1.429076 || H -5.116261 0.618758 -1.635286 || H -5.323348 2.154483 -0.794551 || H -2.940513 1.545221 -1.155154 || H -3.351858 1.767378 0.548647 || H 4.655661 -2.294841 -0.131698 || H -6.716148 0.554028 0.219303 ===================================================================== Enoxacin Coordinates: Atom XYZ F -1.950066 -2.812224 -0.066147 || O 3.037923 -2.375073 0.084891 || O 5.500566 1.072858 -0.137125 || O 5.506698 -1.119956 0.018541 || N 1.461515 1.376115 -0.193585 || N -0.687883 0.522557 -0.130583 || N -2.898160 -0.183806 -0.137383 || N -5.580057 0.648570 0.095484 || C 2.788333 1.177304 -0.163021 || C 3.412994 -0.026394 -0.074174 || C 2.613167 -1.251787 0.003542 || C 1.158393 -0.992863 -0.028065 || C 0.247977 -2.059315 0.008177 || C -1.079696 -1.799788 -0.027615 || C -1.552237 -0.467260 -0.080206 || C 0.616887 0.277734 -0.119736 || C 0.931098 2.746510 -0.244488 || C 0.625225 3.313094 1.135990 || C 4.891559 0.040537 -0.068560 || C -3.778923 -0.767229 0.881795 || C -5.220948 -0.721474 0.405755 || C -4.730748 1.201985 -0.941001 || C -3.279416 1.181413 -0.484950 || H 3.393698 2.061485 -0.216789 || H 0.613671 -3.068428 0.038850 || H 1.676861 3.349372 -0.746293 || H 0.045163 2.735694 -0.858623 || H 1.517096 3.340318 1.754110 || H 0.250968 4.327708 1.038985 || H -0.127158 2.719097 1.639790 || H -3.493390 -1.786697 1.077757 || H -3.689693 -0.196925 1.806900 || H -5.329039 -1.387289 -0.453958 || H -5.865675 -1.086108 1.198158 || H -4.811114 0.650494 -1.881514 || H -5.025763 2.229033 -1.128589 || H -2.641850 1.529124 -1.284351 || H -3.150648 1.849406 0.365567 || H -6.544437 0.718149 -0.156641 || H 6.440531 -0.955896 0.013337 ===================================================================== Nadifloxacin Coordinates: Atom XYZ F -1.638951 -2.787187 0.226775 || O 6.010588 0.597832 -0.196743 || O 5.800654 -1.575532 -0.009230 || O 3.318235 -2.532245 0.134039 || O -6.730800 0.435585 -0.111794 || N 1.994518 1.298464 -0.163404 || N -2.631230 -0.196615 -0.031567 || C 3.296315 1.006545 -0.159756 || C 3.820003 -0.246037 -0.077189 || C 2.934556 -1.378622 0.038988 || C 1.496518 -1.047527 0.030916 || C 0.571274 -2.087948 0.131061 || C -0.755836 -1.792356 0.116799 || C -1.240730 -0.485145 -0.011436 || C -0.330217 0.555416 -0.120602 || C 1.050730 0.269444 -0.080411 || C 1.586689 2.717360 -0.128131 || C 0.272470 2.868018 -0.881990 || C -0.816887 1.978195 -0.295920 || C 1.542426 3.234441 1.310258 || C 5.306379 -0.362009 -0.100941 || C -3.362080 -0.725438 -1.183384 || C -4.738307 -0.072931 -1.273043 || C -5.514415 -0.256165 0.021124 || C -4.694234 0.254176 1.202023 || C -3.319160 -0.406773 1.240826 || H 5.106199 -2.230599 0.063454 || H 3.972329 1.838063 -0.225863 || H 0.915850 -3.099747 0.221080 || H -1.153530 2.369672 0.660089 || H -0.035632 3.907984 -0.856256 || H 0.840933 2.675038 1.918322 || H 2.519759 3.157759 1.774474 || H 1.247105 4.278906 1.319450 || H -7.285140 0.281715 0.635731 || H -1.685399 1.979702 -0.938507 || H 0.438078 2.606708 -1.923555 || H 2.355106 3.258235 -0.666326 || H -3.468589 -1.808992 -1.127507 || H -2.792633 -0.502932 -2.078788 || H -5.297742 -0.503933 -2.097572 || H -4.633406 0.990781 -1.465968 || H -5.214487 0.055005 2.137397 || H -4.583768 1.330765 1.108554 || H -3.423829 -1.468780 1.468400 || H -2.721434 0.034830 2.030181 || H -5.714600 -1.319410 0.161722 ===================================================================== Fleroxacin Coordinates: Atom XYZ F -1.804456 -2.745449 0.569117 || F -0.831550 1.640621 -0.647889 || F 2.454919 3.389398 1.256425 || N 1.958116 1.140532 -0.510624 || N -2.744718 -0.272861 -0.006993 || N -5.506038 0.274244 -0.191495 || C 5.205234 -0.628430 -0.136757 || C 3.722218 -0.450528 -0.138742 || C 2.792468 -1.512006 0.152408 || C 1.369458 -1.127794 0.079502 || C 0.978895 0.173592 -0.241578 || C 3.252262 0.785684 -0.436303 || C 1.677259 2.556108 -0.799654 || C 1.351548 3.363198 0.439409 || C -0.402798 0.421816 -0.296561 || C -1.372046 -0.519773 -0.012950 || C -0.905915 -1.806675 0.300011 || C 0.414807 -2.115145 0.341118 || C -3.531981 -0.850934 -1.091437 || C -4.979193 -0.996950 -0.650504 || C -4.714131 0.801338 0.903180 || C -3.270736 0.998845 0.465787 || C -6.912589 0.195237 0.137607 || O 5.650595 -1.824897 0.172294 || O 5.944422 0.268547 -0.404618 || O 3.124501 -2.648746 0.435353 || H 3.966328 1.560088 -0.634742 || H 0.885502 2.640782 -1.523335 || H 2.572635 2.961818 -1.247290 || H 1.117083 4.383423 0.162232 || H 0.534003 2.944752 1.007098 || H 0.742535 -3.104958 0.591989 || H -3.133142 -1.823522 -1.345713 || H -3.482110 -0.217781 -1.978872 || H -5.571837 -1.336984 -1.493566 || H -5.037267 -1.761177 0.131051 || H -4.742837 0.140504 1.775794 || H -5.124539 1.761610 1.199140 || H -3.238020 1.766226 -0.303739 || H -2.678534 1.333225 1.309556 || H -7.472932 -0.141941 -0.727125 || H -7.280794 1.177284 0.412449 || H -7.115887 -0.490982 0.965868 || H 4.933368 -2.431625 0.352643 ===================================================================== Lomefloxacin Coordinates: Atom XYZ F -1.755202 -2.620327 -0.240726 || F -0.775628 1.926354 -0.129172 || O 5.994238 0.525283 0.081547 || O 5.694406 -1.645573 0.095059 || O 3.171473 -2.505438 -0.016054 || N 2.015527 1.403053 -0.132004 || N -2.687091 -0.077333 -0.311758 || N -5.415513 0.490757 -0.309161 || C 3.302544 1.037787 -0.059022 || C 3.771919 -0.234813 -0.012582 || C 2.840643 -1.332893 -0.043909 || C 1.421084 -0.938758 -0.109722 || C 0.464001 -1.958541 -0.132020 || C -0.854216 -1.646091 -0.197850 || C -1.316327 -0.320067 -0.224608 || C -0.347081 0.661534 -0.172325 || C 1.034647 0.403526 -0.143683 || C -3.490620 -0.367127 0.872966 || C -4.937030 -0.639528 0.472222 || C -5.821428 -0.842477 1.695398 || C -4.627721 0.723666 -1.505423 || C -3.193955 1.034183 -1.104981 || C 1.746818 2.859097 -0.165247 || C 1.479654 3.446519 1.214146 || C 5.252316 -0.409509 0.058538 || H 4.974938 -2.276191 0.067574 || H 4.018701 1.836293 -0.041060 || H 0.789108 -2.980329 -0.115864 || H -3.460942 0.473533 1.569227 || H -3.084805 -1.236373 1.372605 || H -4.937851 -1.556409 -0.123852 || H -6.845646 -1.049901 1.398422 || H -5.826413 0.045504 2.319038 || H -5.475521 -1.684096 2.288044 || H -4.631228 -0.135151 -2.180768 || H -5.042290 1.574076 -2.036935 || H -2.578560 1.142995 -1.990177 || H -3.175568 1.971287 -0.554259 || H 0.935959 3.052806 -0.844070 || H 2.630396 3.310987 -0.593506 || H 1.305604 4.514081 1.123444 || H 2.332154 3.298070 1.868956 || H 0.608094 3.001709 1.676569 || H -6.381539 0.374311 -0.539656 ===================================================================== Sweidan Coordinates: Atom XYZ S -1.663446 5.624620 0.092959 || Cl -5.093483 -4.365402 -0.378561 || Cl 8.039103 -0.831407 0.668585 || F -5.417174 -1.466581 -0.554061 || O -2.535248 1.043331 1.631065 || O 0.439949 1.664889 -1.895434 || O 1.896748 1.026059 0.551592 || O 2.727912 -0.313774 -1.009361 || N -0.188034 -3.000456 -0.167234 || N -2.089944 3.104757 0.834940 || N -0.637493 3.413110 -0.966775 || C -1.513338 -2.604590 -0.181915 || C -1.825528 -1.237587 -0.213632 || C -0.778871 -0.227031 -0.214961 || C 0.540401 -0.729190 -0.308745 || C 0.764403 -2.077375 -0.288823 || C -2.533412 -3.572732 -0.217332 || C -3.837883 -3.185348 -0.320285 || C -4.152601 -1.823934 -0.407001 || C -3.183584 -0.879805 -0.361378 || C -1.068837 1.173405 -0.184969 || C -1.949314 1.709511 0.806660 || C -1.452912 3.957532 -0.017987 || C -0.348121 2.048286 -1.057020 || C -2.963928 3.624768 1.913468 || C -2.202301 3.866647 3.209060 || C 0.040185 4.269208 -1.968044 || C 1.411885 4.739808 -1.505660 || C 0.177757 -4.404606 -0.148459 || C 1.331577 -4.854942 0.690441 || C -0.063658 -5.218195 1.082986 || C 1.769766 0.129480 -0.215684 || C 3.928214 0.461335 -1.120077 || C 4.944386 0.140763 -0.036827 || C 5.410233 -1.315147 -0.045706 || C 6.463212 -1.634739 1.004820 || H 1.766086 -2.451290 -0.331460 || H -2.304343 -4.615932 -0.181293 || H -3.468809 0.145108 -0.448776 || H -3.414759 4.531889 1.555284 || H -3.730258 2.883930 2.063495 || H -2.889412 4.238662 3.964021 || H -1.421535 4.604862 3.070987 || H -1.763035 2.946291 3.576171 || H -0.606024 5.104709 -2.168247 || H 0.130982 3.670598 -2.858576 || H 1.866273 5.340304 -2.289101 || H 2.060174 3.895452 -1.304093 || H 1.335786 5.348786 -0.613648 || H 0.038552 -4.883582 -1.101961 || H 1.971777 -5.611429 0.274006 || H 1.836903 -4.129897 1.302399 || H -0.479784 -4.711625 1.935334 || H -0.397601 -6.232086 0.952269 || H 4.311617 0.212782 -2.100196 || H 3.661242 1.506659 -1.099375 || H 4.529305 0.397755 0.932491 || H 5.795226 0.795750 -0.199753 || H 5.791762 -1.585532 -1.026447 || H 4.565155 -1.971187 0.154416 || H 6.675071 -2.692732 1.035221 || H 6.160843 -1.306242 1.988641 ===================================================================== Hashimoto Coordinates: Atom XYZ F 1.694976 -3.035320 -0.098989 || O -6.041036 0.174789 -0.101475 || O -5.774322 -1.996077 -0.239186 || O -3.271060 -2.901857 -0.207448 || O 5.893838 -1.704979 0.015318 || N -2.045500 0.961044 0.093128 || N 2.615261 -0.405758 0.025361 || C -3.338893 0.641135 0.036708 || C -3.829616 -0.622387 -0.082095 || C -2.915803 -1.737972 -0.124711 || C -1.487243 -1.374411 -0.066039 || C -0.532530 -2.391546 -0.112848 || C 0.786000 -2.060110 -0.070699 || C 1.233947 -0.734650 -0.003821 || C 0.292832 0.284148 0.033528 || C -1.077407 -0.044729 0.024965 || C -1.668462 2.358913 0.383282 || C -0.377271 2.683005 -0.374496 || C 0.738479 1.731093 0.055491 || C -1.624875 2.589440 1.895803 || C -5.311773 -0.770476 -0.141844 || C 3.364606 -0.756466 -1.184274 || C 4.713824 -0.044162 -1.175310 || C 5.507151 -0.351226 0.088779 || C 4.655962 -0.077268 1.328885 || C 3.305389 -0.783793 1.259101 || C 0.014682 4.161965 -0.244206 || C 1.075057 4.610382 -1.251634 || H -5.062620 -2.636587 -0.256086 || H -4.036135 1.455528 0.094817 || H -0.846999 -3.415052 -0.177251 || H -1.409970 3.627753 2.119493 || H -2.586090 2.348222 2.336891 || H -0.875343 1.971786 2.377041 || H 2.019213 4.096532 -1.104890 || H 0.749806 4.427336 -2.271873 || H 1.265442 5.674112 -1.151874 || H 0.372147 4.363816 0.762238 || H -0.874424 4.773956 -0.383610 || H -2.462232 2.966673 -0.033932 || H 1.090621 1.992372 1.050777 || H 1.592622 1.834459 -0.596479 || H 2.691483 -0.479291 2.099905 || H 3.446350 -1.860770 1.324907 || H 3.515427 -1.829111 -1.269472 || H 2.788567 -0.432307 -2.044410 || H 4.556115 1.029652 -1.234846 || H 5.293254 -0.346406 -2.041738 || H 5.187437 -0.396414 2.223785 || H 4.498676 0.995158 1.413742 || H 6.437775 -1.938440 0.749548 || H 6.395901 0.276626 0.114492 || H -0.593826 2.490959 -1.424763 ===================================================================== Ofloxacin Coordinates: Atom XYZ F -1.629674 -2.793922 -0.314022 || O 3.360474 -2.524430 -0.232973 || O 5.826877 -1.534189 -0.086469 || O 6.005744 0.634397 0.172208 || O -0.735430 1.777565 0.312201 || N 1.984920 1.271211 0.196887 || N -2.632341 -0.312609 -0.038111 || N -5.405244 0.178225 0.130840 || C 5.315798 -0.332605 0.049020 || C 3.293280 1.007332 0.176029 || H 3.955357 1.847141 0.275490 || C 3.826688 -0.235714 0.040214 || C 2.954806 -1.383122 -0.102668 || C 0.579363 -2.112530 -0.198484 || H 0.914145 -3.123966 -0.320956 || C -0.746636 -1.809641 -0.182011 || C -1.246007 -0.503744 -0.023037 || C -0.308479 0.504028 0.128418 || C 1.068725 0.228305 0.072602 || C 1.512420 -1.079340 -0.075041 || C 1.498240 2.656013 0.270556 || H 2.201149 3.205673 0.886217 || C 0.162306 2.616769 0.993751 || H 0.294072 2.262331 2.012227 || H -0.292325 3.596367 1.016096 || C 1.411795 3.297769 -1.112482 || H 2.379906 3.285746 -1.600689 || H 1.092017 4.331004 -1.021778 || H 0.703126 2.774478 -1.743143 || C -6.813866 -0.005464 -0.140065 || H -7.225080 0.898541 -0.575458 || H -7.343341 -0.201434 0.785747 || H -7.008653 -0.835259 -0.827234 || C -3.369086 -0.708907 1.154470 || H -3.318133 0.071034 1.917074 || H -2.931288 -1.610419 1.562860 || C -4.822084 -0.973309 0.793532 || H -4.873519 -1.866463 0.162636 || H -5.382034 -1.174131 1.701454 || C -4.657101 0.526904 -1.062680 || H -5.108433 1.406984 -1.510467 || H -4.685473 -0.279030 -1.803577 || C -3.211284 0.840364 -0.709026 || H -2.648918 1.039554 -1.613672 || H -3.183494 1.731617 -0.088348 || H 5.142059 -2.197642 -0.173911 ===================================================================== Pefloxacin Coordinates: Atom XYZ F -1.655935 -2.606863 0.263218 || O 5.788998 -1.378872 0.063616 || O 5.996555 0.784028 -0.220507 || O 3.306932 -2.336977 0.208203 || N 1.980016 1.479990 -0.284843 || N -2.638325 0.027425 -0.056303 || N -5.467138 -0.053166 -0.032259 || C 3.284471 1.185614 -0.252772 || C 3.805955 -0.059023 -0.091479 || C 2.921375 -1.190016 0.061681 || C 1.485136 -0.859299 0.027174 || C 0.552497 -1.893109 0.162642 || C -0.779225 -1.611276 0.134093 || C -1.259500 -0.305070 -0.025495 || C -0.335261 0.708480 -0.157921 || C 1.043581 0.453710 -0.138189 || C 1.580972 2.886707 -0.429998 || C 1.269199 3.563775 0.900171 || C 5.293648 -0.172363 -0.089957 || C -3.372501 -0.482232 -1.212780 || C -4.742312 0.175071 -1.266828 || C -4.729847 0.454479 1.108013 || C -3.360191 -0.199789 1.193987 || C -6.817792 0.459913 -0.085530 || H 5.095741 -2.032861 0.154099 || H 3.963567 2.008857 -0.366542 || H 0.899708 -2.900733 0.287132 || H -0.725851 1.698432 -0.271392 || H 0.740719 2.938789 -1.107648 || H 2.401387 3.393053 -0.919298 || H 0.457920 3.072042 1.423519 || H 0.983365 4.595963 0.724494 || H 2.140316 3.559097 1.546456 || H -3.493513 -1.563324 -1.170543 || H -2.816748 -0.235388 -2.110753 || H -4.621371 1.245529 -1.467612 || H -5.307231 -0.253943 -2.088110 || H -5.285873 0.228717 2.012213 || H -4.607822 1.542142 1.053504 || H -2.795640 0.247428 2.004891 || H -3.481103 -1.260881 1.404739 || H -7.342214 0.209112 0.829695 || H -7.351351 0.004108 -0.912029 || H -6.853576 1.547012 -0.213308 ===================================================================== Sparfloxacin Coordinates: Atom XYZ F 0.760794 1.652848 0.667515 || F 1.528351 -2.714604 -0.829933 || O -5.983648 0.725362 0.785806 || O -5.851651 -1.439718 0.433319 || O -3.490983 -2.293182 -0.680159 || N -2.002383 1.341553 0.326336 || N -1.034219 -3.271245 -0.886110 || N 2.563583 -0.229831 0.074902 || N 5.297635 0.280666 0.205022 || C -3.304024 1.047146 0.472061 || C -3.865826 -0.163824 0.251855 || C -3.038167 -1.248775 -0.271464 || C -1.582730 -0.975183 -0.263702 || C -1.087366 0.305832 0.079928 || C 0.274206 0.495304 0.199639 || C 1.206913 -0.505318 -0.089306 || C 0.693311 -1.718935 -0.488234 || C -0.667581 -2.010932 -0.555721 || C 3.168384 0.724534 -0.847647 || C 4.404236 1.350004 -0.211587 || C 4.698694 -0.646851 1.152850 || C 3.478342 -1.282316 0.494684 || C 5.718350 -1.702987 1.560371 || C 5.120306 2.277223 -1.185375 || C -1.611866 2.739478 0.378357 || C -1.080233 3.395062 -0.849237 || C -2.445161 3.750054 -0.347686 || C -5.321397 -0.236040 0.506057 || H -3.933169 1.861722 0.768191 || H -1.994178 -3.456926 -1.062739 || H -0.335240 -3.903861 -1.190911 || H 2.451302 1.498638 -1.082171 || H 3.453033 0.227649 -1.777515 || H 4.062404 1.933235 0.648314 || H 4.353385 -0.122920 2.049083 || H 3.806752 -1.894340 -0.342527 || H 2.972310 -1.921712 1.206960 || H 5.288114 -2.402586 2.270878 || H 6.066694 -2.256184 0.694352 || H 6.580966 -1.242668 2.034500 || H 5.453932 1.731618 -2.061982 || H 5.992128 2.726879 -0.718157 || H 4.466677 3.084123 -1.504010 || H -1.184938 3.037101 1.317186 || H -1.027809 2.800604 -1.744139 || H -0.274051 4.095381 -0.726247 || H -2.593068 4.699127 0.135969 || H -3.287375 3.411529 -0.923770 || H 6.144386 0.661512 0.578497 || H -6.776977 -1.360649 0.624153 ===================================================================== Moxifloxacin Coordinates: Atom XYZ F 0.911009 -3.212074 -0.681261 || N -2.224385 1.232697 0.125891 || N 2.205230 -0.770621 -0.144353 || N 5.382025 0.744612 -1.172105 || O -6.285547 -1.280882 0.307125 || O -6.258628 0.877674 0.683185 || O -3.948807 -2.434024 -0.238154 || O 0.584960 1.359157 0.489799 || C -3.546137 1.050102 0.283782 || C -4.188929 -0.142973 0.229576 || C -3.437961 -1.337914 -0.082898 || C -1.981666 -1.147138 -0.171583 || C -1.172617 -2.265655 -0.374727 || C 0.178168 -2.129606 -0.408501 || C 0.830103 -0.907209 -0.163177 || C 0.006363 0.192338 0.096827 || C -1.394018 0.107369 0.001092 || C -5.667348 -0.127955 0.428741 || C -1.754095 2.591162 -0.095867 || C -1.184539 2.962412 -1.419349 || C -2.527459 3.487076 -1.015455 || C 0.857841 1.439332 1.874672 || C 2.883545 0.305647 -0.869963 || C 4.316376 -0.228039 -1.055420 || C 5.710481 1.501775 0.023764 || C 6.050402 0.544056 1.159998 || C 4.883634 -0.410480 1.416889 || C 4.501065 -1.170813 0.141156 || C 3.135093 -1.847383 0.214848 || H -5.672846 -1.983723 0.089565 || H -4.126482 1.937083 0.440760 || H -1.627144 -3.224680 -0.530989 || H -1.314302 3.046995 0.769873 || H -1.165869 2.203404 -2.181130 || H -0.336263 3.622314 -1.423623 || H -2.620585 4.518873 -0.726687 || H -3.387422 3.092565 -1.525969 || H -0.061918 1.399578 2.450300 || H 1.346158 2.389933 2.039175 || H 1.511378 0.634240 2.186629 || H 2.874094 1.231810 -0.311019 || H 2.398066 0.496875 -1.823538 || H 4.336568 -0.829875 -1.959250 || H 4.903085 2.165735 0.345635 || H 6.564184 2.130294 -0.206220 || H 6.281803 1.108113 2.059747 || H 6.939696 -0.020819 0.891313 || H 4.029597 0.158758 1.777995 || H 5.136259 -1.121189 2.199600 || H 5.275941 -1.899056 -0.078164 || H 3.095496 -2.675720 -0.480865 || H 2.904681 -2.230997 1.204108 || H 5.251016 1.339311 -1.964018 ===================================================================== Norfloxacin Coordinates: Atom XYZ F -1.953634 -2.722234 -0.051098 || N 1.606562 1.459228 -0.191409 || N -2.992248 -0.192410 -0.169164 || N -5.692151 0.542336 0.140616 || O 5.462196 -1.349495 0.024608 || O 5.637923 0.831284 -0.103362 || O 2.999557 -2.356950 0.057840 || C 2.918350 1.186874 -0.155725 || C 3.459956 -0.054643 -0.073767 || C 2.591627 -1.209303 -0.015190 || C 0.232354 -1.954701 -0.008910 || C -1.098048 -1.699115 -0.047823 || C -1.611772 -0.388204 -0.110390 || C -0.695118 0.647288 -0.150275 || C 0.688816 0.408647 -0.133456 || C 1.156623 -0.900255 -0.049567 || C 4.949385 -0.143149 -0.053091 || C 1.189313 2.866472 -0.245730 || C 0.856361 3.449344 1.123610 || C -3.476675 1.077459 -0.687887 || C -4.953431 0.956387 -1.035489 || C -5.233979 -0.741906 0.636787 || C -3.760700 -0.644880 0.995330 || H 4.777237 -2.018235 0.056736 || H 0.592306 -2.964810 0.030943 || H -1.064279 1.648938 -0.180377 || H 1.723013 3.415876 1.774979 || H 0.554763 4.486345 1.014773 || H 0.050832 2.910240 1.607802 || H 2.006832 3.415906 -0.691504 || H 0.355800 2.954070 -0.928128 || H 3.582111 2.029087 -0.198224 || H -3.635655 0.059155 1.820061 || H -3.399850 -1.610449 1.312849 || H -5.799613 -0.999566 1.525628 || H -5.365169 -1.542432 -0.094691 || H -5.321064 1.923240 -1.362648 || H -5.060595 0.253566 -1.865144 || H -3.352251 1.885425 0.036854 || H -2.918070 1.326304 -1.582424 || H -6.674574 0.526776 -0.041147 ===================================================================== Method RHF basis 6-311+G(2d,2p) results ===================================================================== Cinoxacin Coordinates: Atom XYZ N -0.777645 1.405780 -0.294318 || N -1.983298 0.922728 -0.232294 || O -3.950821 -1.964869 0.121444 || O -4.541639 0.121342 -0.131981 || O -1.372678 -2.496299 0.194472 || O 3.735508 -1.628969 0.144842 || O 3.976728 0.609211 -0.120960 || C -3.692161 -0.687500 -0.032926 || C -2.223190 -0.320590 -0.074096 || C -1.155700 -1.311328 0.052102 || C 0.176761 -0.754391 -0.006225 || C 1.296263 -1.619325 0.110742 || C 2.512570 -1.059694 0.055743 || C 4.687163 -0.607919 0.002497 || C 2.672490 0.320172 -0.107430 || C 1.637651 1.179250 -0.221684 || C 0.337981 0.614065 -0.173177 || C -0.731030 2.863491 -0.440455 || C -0.605196 3.590893 0.889475 || H 5.270335 -0.770124 -0.890214 || H 5.313874 -0.565536 0.878287 || H 1.137833 -2.669125 0.237897 || H 1.811515 2.225476 -0.334117 || H 0.074504 3.117802 -1.110938 || H -1.653222 3.130141 -0.926533 || H 0.303999 3.324687 1.412297 || H -0.596228 4.659891 0.717985 || H -1.447016 3.356337 1.526675 || H -3.147382 -2.475176 0.185026 ===================================================================== Nalidixic Acid Coordinates: Atom XYZ C -1.076381 3.270823 0.895770 || C -0.724363 2.625956 -0.435054 || N -0.137343 1.286897 -0.284994 || C 1.193020 1.151371 -0.236380 || C 1.858706 -0.013699 -0.069566 || C 1.114384 -1.243831 0.075326 || C -0.340668 -1.081331 0.024587 || C -1.192630 -2.173938 0.148242 || C -2.547126 -1.989482 0.098611 || C -3.034982 -0.693234 -0.075628 || N -2.240317 0.347223 -0.192733 || C -0.933584 0.165752 -0.148006 || C -4.510333 -0.416580 -0.139470 || O 1.628794 -2.332126 0.226920 || C 3.348150 0.052685 -0.050256 || O 3.976814 -1.086581 0.110270 || O 3.932958 1.077740 -0.172483 || H -1.487698 4.257442 0.722337 || H 0.002633 3.223106 -0.964043 || H -1.595833 2.536894 -1.058226 || H 1.764064 2.050397 -0.342754 || H -0.760882 -3.145282 0.280974 || H -3.223788 -2.813460 0.191346 || H -5.090190 -1.320272 -0.023913 || H -4.756874 0.038892 -1.089452 || H -4.787269 0.280472 0.640283 || H 3.357017 -1.807046 0.191956 || H -1.811969 2.684148 1.426757 || H -0.199270 3.376650 1.522114 ===================================================================== Oxolinic Acid Coordinates: Atom XYZ N 0.745453 1.484049 -0.288755 || C 1.978742 0.973724 -0.234885 || C 2.274162 -0.333568 -0.069645 || C 1.204314 -1.291414 0.064027 || C -0.146898 -0.726650 0.007858 || C -1.240198 -1.615432 0.128351 || C -2.478467 -1.095047 0.072964 || C -2.679378 0.269890 -0.095532 || C -1.664151 1.157137 -0.211499 || C -0.351095 0.637701 -0.161006 || O -3.685313 -1.700908 0.185909 || C -4.653367 -0.728776 -0.103971 || O -3.995448 0.523117 -0.100828 || C 0.601067 2.936075 -0.428110 || C 0.389840 3.654249 0.897270 || O 4.576660 0.108436 -0.155635 || C 3.718422 -0.703879 -0.042176 || O 3.987262 -1.976459 0.115072 || O 1.389434 -2.483538 0.211951 || H 2.786343 1.668756 -0.333755 || H -1.050169 -2.659020 0.261595 || H -1.873531 2.196426 -0.328276 || H -5.074329 -0.906002 -1.083465 || H -5.414548 -0.732608 0.656842 || H 1.503268 3.293170 -0.898450 || H -0.200896 3.140488 -1.119011 || H 1.232680 3.493075 1.556735 || H -0.502455 3.312919 1.403179 || H 0.295236 4.718655 0.722571 || H 3.181515 -2.483457 0.189686 ===================================================================== Pipemidic Acid Coordinates: Atom XYZ N -0.789802 0.458245 -0.231969 || C -1.606580 -0.580764 -0.123794 || N -1.208925 -1.852969 0.030154 || C 0.073747 -2.060478 0.094311 || C 1.029169 -1.052371 0.006116 || C 0.502348 0.220393 -0.166769 || N 1.357148 1.289580 -0.283517 || C 2.685491 1.071548 -0.207641 || C 3.289707 -0.121208 -0.037097 || C 2.467124 -1.333926 0.085657 || C 4.769801 -0.068387 0.003621 || O 5.364881 -1.228343 0.169780 || O 5.388432 0.945417 -0.104191 || N -2.934103 -0.347907 -0.150183 || C -3.890026 -1.440726 -0.290209 || C -5.172625 -1.116851 0.453374 || N -5.700243 0.153842 -0.001665 || C -4.758973 1.227276 0.239621 || C -3.464550 0.959687 -0.507687 || O 2.882491 -2.446298 0.234789 || C 0.856584 2.659821 -0.437515 || C 0.545830 3.330392 0.891362 || H 3.299869 1.942779 -0.297298 || H 1.616557 3.211379 -0.970270 || H -0.018947 2.622328 -1.060728 || H 0.191020 4.338734 0.716931 || H -0.218822 2.786996 1.427962 || H 1.429255 3.387711 1.515237 || H 0.403882 -3.073270 0.220708 || H -4.114013 -1.589783 -1.342563 || H -3.455884 -2.342734 0.095224 || H -4.968539 -1.118235 1.524868 || H -5.896501 -1.895056 0.252107 || H -2.741166 1.714884 -0.265924 || H -3.652919 0.995523 -1.577112 || H -5.180452 2.157721 -0.117216 || H -4.533103 1.347116 1.300299 || H -6.573842 0.348265 0.434994 || H 6.296363 -1.072532 0.179889 ===================================================================== Piromidic Acid Coordinates: Atom XYZ O -5.052996 -1.283530 0.045652 || O -5.136415 0.885474 -0.189803 || O -2.645225 -2.394535 0.168304 || N 1.069674 0.493139 -0.134821 || N 1.474923 -1.836985 0.115727 || N -1.072806 1.329189 -0.243435 || N 3.184965 -0.338432 -0.044334 || C 1.873850 -0.557455 -0.021920 || C 0.194134 -2.040229 0.135143 || C -0.755308 -1.021925 0.020278 || C -2.182418 -1.278385 0.047326 || C -3.001070 -0.083426 -0.082667 || C -2.404385 1.115472 -0.214953 || C -0.224589 0.258886 -0.118143 || C -4.493433 -0.105589 -0.081857 || C -0.563711 2.702209 -0.355678 || C -0.308399 3.349336 0.995976 || C 4.183569 -1.393296 0.113030 || C 5.477527 -0.612805 0.325634 || C 5.252386 0.670014 -0.473021 || C 3.776684 0.980213 -0.234574 || H 0.435707 2.797658 1.552441 || H 0.051704 4.360516 0.852564 || H -1.216321 3.395655 1.584461 || H -1.300996 3.261941 -0.910988 || H 0.337510 2.671617 -0.941007 || H -3.020796 1.985199 -0.310359 || H -0.145262 -3.052165 0.244897 || H 3.935572 -2.036944 0.940442 || H 4.228684 -2.005673 -0.779029 || H 5.598439 -0.379900 1.376897 || H 6.347226 -1.168854 0.006968 || H 5.895425 1.483532 -0.169708 || H 5.423570 0.486146 -1.526915 || H 3.635040 1.589263 0.650445 || H 3.315349 1.492738 -1.063812 || H -4.390067 -1.966510 0.120080 ===================================================================== Rosoxacin Coordinates: Atom XYZ O -5.236588 -1.324486 -0.144613 || O -5.349428 0.812078 0.289866 || O -2.804108 -2.370324 -0.378924 || N -1.311123 1.326931 0.365729 || N 6.048457 0.086071 0.078213 || C -2.625793 1.089973 0.325399 || C -3.201933 -0.108146 0.082595 || C -2.368466 -1.260685 -0.157775 || C -0.921403 -0.996016 -0.113690 || C -0.030869 -2.048931 -0.323422 || C 1.319859 -1.851579 -0.286576 || C 1.826082 -0.570622 -0.045116 || C 0.960416 0.478255 0.158895 || C -0.423733 0.280047 0.135123 || C -4.692395 -0.155283 0.087691 || C -0.859479 2.701098 0.605462 || C -0.540463 3.465067 -0.671699 || C 3.296538 -0.340269 -0.006057 || C 3.884816 0.712527 -0.688271 || C 5.254226 0.876372 -0.613723 || C 5.490157 -0.915647 0.726449 || C 4.133719 -1.175132 0.716400 || H 0.241534 2.984828 -1.243196 || H -1.417839 3.540929 -1.300740 || H -0.213896 4.467115 -0.423847 || H -1.651609 3.198521 1.142048 || H -0.012303 2.676161 1.271506 || H -3.264872 1.929627 0.504381 || H -4.565743 -1.988009 -0.285332 || H -0.441888 -3.017852 -0.517857 || H 1.989742 -2.668281 -0.463225 || H 1.366609 1.446110 0.352495 || H 3.744133 -2.000357 1.277429 || H 6.151410 -1.547582 1.288547 || H 5.726473 1.682084 -1.143454 || H 3.300223 1.381364 -1.287107 ===================================================================== Ciprofloxacin Coordinates: Atom XYZ F -2.076527 -2.759467 -0.515559 || O 2.872742 -2.554120 -0.291072 || C 0.633569 0.236399 0.038458 || O 5.344650 -1.646723 0.034739 || C -1.677480 -0.480850 -0.096725 || C 3.381802 -0.300861 0.110626 || C 2.872298 0.940303 0.267378 || C 1.067201 -1.068072 -0.134261 || C 2.492061 -1.413883 -0.125218 || C 0.118197 -2.080025 -0.312348 || N -3.052838 -0.244124 -0.110050 || C -3.495320 1.120534 -0.337814 || C -4.979037 1.131393 -0.661451 || N -5.716294 0.514151 0.421605 || C -5.298403 -0.858170 0.632110 || C -3.817853 -0.892297 0.957754 || N 1.572783 1.254885 0.202820 || C -0.737862 0.513130 0.068442 || O 5.571563 0.495215 0.390187 || C 4.864444 -0.437606 0.193309 || C 1.158181 2.615365 0.441129 || C 0.560701 3.420588 -0.667309 || C 1.929687 3.741863 -0.162340 || C -1.200479 -1.787695 -0.302669 || H 0.448986 -3.084994 -0.472271 || H -1.066534 1.512519 0.230272 || H 0.761824 2.771661 1.426330 || H 0.492822 2.954225 -1.629957 || H -0.250844 4.078284 -0.425758 || H 2.756007 3.510373 -0.803452 || H 2.068758 4.615460 0.442071 || H 3.546670 1.748073 0.450814 || H -3.495964 -1.913270 1.064005 || H -3.645502 -0.379418 1.902646 || H -5.478908 -1.485597 -0.240136 || H -5.851556 -1.272990 1.464144 || H -5.131728 0.621451 -1.612437 || H -5.307036 2.156300 -0.774866 || H -2.946366 1.531932 -1.172827 || H -3.323146 1.752396 0.532872 || H 4.639981 -2.272176 -0.117647 || H -6.696165 0.560915 0.250340 ===================================================================== Enoxacin Coordinates: Atom XYZ F -1.940676 -2.808644 -0.081813 || O 3.030694 -2.362905 0.094488 || O 5.484861 1.075052 -0.119033 || O 5.495859 -1.110594 0.037453 || N 1.454857 1.370402 -0.201261 || N -0.689517 0.514618 -0.147187 || N -2.895483 -0.201207 -0.166949 || N -5.645126 0.609412 0.033948 || C 2.777685 1.173018 -0.162660 || C 3.403352 -0.023243 -0.067622 || C 2.606006 -1.246940 0.008398 || C 1.153075 -0.991665 -0.032024 || C 0.247188 -2.057265 0.001318 || C -1.075992 -1.803055 -0.042914 || C -1.546413 -0.473689 -0.101161 || C 0.613471 0.272938 -0.127988 || C 0.928044 2.738204 -0.255171 || C 0.616368 3.310710 1.118717 || C 4.881324 0.048103 -0.053696 || C -3.751540 -0.751312 0.887139 || C -5.208740 -0.708454 0.451060 || C -4.744552 1.177288 -0.950237 || C -3.280056 1.155819 -0.530643 || H 3.380580 2.055235 -0.215514 || H 0.614339 -3.062547 0.036138 || H 1.674548 3.338787 -0.752545 || H 0.048163 2.731381 -0.873246 || H 1.503924 3.340005 1.738562 || H 0.243905 4.322535 1.015568 || H -0.135598 2.720118 1.621896 || H -3.466445 -1.763984 1.106457 || H -3.625289 -0.163821 1.797566 || H -5.347569 -1.392029 -0.377755 || H -5.837035 -1.049979 1.262941 || H -4.854145 0.616049 -1.870623 || H -5.043349 2.196740 -1.156052 || H -2.661934 1.488731 -1.348623 || H -3.117858 1.840159 0.301017 || H -5.714867 1.213854 0.825026 || H 6.424962 -0.941178 0.037304 ===================================================================== Nadifloxacin Coordinates: Atom XYZ F -1.639574 -2.766617 0.220834 || O 6.001760 0.577657 -0.192908 || O 5.782165 -1.586466 -0.005845 || O 3.300332 -2.529462 0.131343 || O -6.730313 0.413144 -0.103556 || N 1.995834 1.292920 -0.165100 || N -2.626257 -0.179570 -0.031299 || C 3.292035 0.995600 -0.158831 || C 3.811533 -0.252734 -0.076838 || C 2.924090 -1.379898 0.037168 || C 1.489318 -1.043539 0.028374 || C 0.562078 -2.076587 0.127252 || C -0.759510 -1.779681 0.113294 || C -1.237590 -0.472960 -0.013193 || C -0.326189 0.559615 -0.122232 || C 1.050168 0.269745 -0.082211 || C 1.596700 2.710351 -0.125354 || C 0.285381 2.870152 -0.875927 || C -0.805429 1.983146 -0.295457 || C 1.557378 3.228084 1.310133 || C 5.296179 -0.372424 -0.098406 || C -3.354090 -0.699265 -1.186436 || C -4.733506 -0.059974 -1.269176 || C -5.506646 -0.263671 0.020164 || C -4.692267 0.239410 1.203799 || C -3.314507 -0.408926 1.235248 || H 5.078611 -2.226993 0.064598 || H 3.969232 1.822470 -0.223034 || H 0.901170 -3.087004 0.216417 || H -1.140705 2.372748 0.658441 || H -0.017857 3.908054 -0.846691 || H 0.851297 2.677842 1.916871 || H 2.531454 3.140868 1.773327 || H 1.273901 4.273064 1.318288 || H -7.269618 0.253569 0.648580 || H -1.669947 1.992007 -0.938108 || H 0.449320 2.612338 -1.915647 || H 2.364352 3.247674 -0.661862 || H -3.452480 -1.781261 -1.144714 || H -2.789343 -0.463514 -2.077983 || H -5.285858 -0.485943 -2.097090 || H -4.638113 1.003883 -1.450896 || H -5.209314 0.026184 2.134176 || H -4.591255 1.315126 1.123049 || H -3.412203 -1.470703 1.451749 || H -2.723328 0.026306 2.029174 || H -5.692497 -1.328244 0.148125 ===================================================================== Fleroxacin Coordinates: Atom XYZ F -1.782210 -2.735170 0.614443 || F -0.835385 1.618498 -0.664258 || F 2.426666 3.353036 1.295465 || N 1.947735 1.139897 -0.518920 || N -2.738624 -0.287671 0.014042 || N -5.494201 0.277199 -0.223232 || C 5.197144 -0.612846 -0.170471 || C 3.715122 -0.439991 -0.157096 || C 2.793534 -1.497752 0.156310 || C 1.370775 -1.118376 0.093199 || C 0.975402 0.172549 -0.237424 || C 3.238683 0.787439 -0.455187 || C 1.665956 2.558030 -0.776222 || C 1.336219 3.339431 0.474933 || C -0.404478 0.415740 -0.293177 || C -1.363648 -0.523856 0.004937 || C -0.893621 -1.802436 0.331209 || C 0.423462 -2.103039 0.369422 || C -3.511268 -0.865395 -1.078031 || C -4.965040 -0.996835 -0.664898 || C -4.714749 0.806685 0.876692 || C -3.266356 0.989996 0.461173 || C -6.900372 0.195866 0.097613 || O 5.645065 -1.804226 0.143492 || O 5.928606 0.276904 -0.451948 || O 3.128850 -2.624683 0.447698 || H 3.947311 1.559829 -0.664649 || H 0.878627 2.661068 -1.498078 || H 2.559791 2.973826 -1.210878 || H 1.098395 4.360516 0.212599 || H 0.514593 2.910888 1.025126 || H 0.754425 -3.086381 0.627888 || H -3.118791 -1.841000 -1.318373 || H -3.440165 -0.242768 -1.968178 || H -5.541170 -1.338939 -1.514873 || H -5.042813 -1.754798 0.117178 || H -4.761138 0.155430 1.752150 || H -5.120458 1.769717 1.159134 || H -3.219878 1.746689 -0.314003 || H -2.688036 1.333315 1.307381 || H -7.454138 -0.147775 -0.765657 || H -7.272962 1.175424 0.365360 || H -7.105285 -0.484929 0.926443 || H 4.924939 -2.398581 0.335523 ===================================================================== Lomefloxacin Coordinates: Atom XYZ F -1.736066 -2.625154 -0.236405 || F -0.780068 1.907600 -0.153275 || O 5.979690 0.538935 0.075637 || O 5.686870 -1.624510 0.098936 || O 3.172253 -2.489751 -0.003845 || N 2.005027 1.400275 -0.135544 || N -2.682181 -0.101301 -0.330553 || N -5.406584 0.499334 -0.302949 || C 3.288937 1.039620 -0.062502 || C 3.763975 -0.224874 -0.013358 || C 2.839448 -1.324340 -0.037523 || C 1.420244 -0.936644 -0.105267 || C 0.469872 -1.957155 -0.125740 || C -0.844481 -1.653112 -0.195734 || C -1.309587 -0.331870 -0.233290 || C -0.349773 0.651663 -0.183605 || C 1.029955 0.398010 -0.145476 || C -3.476187 -0.365373 0.863582 || C -4.927745 -0.624585 0.484892 || C -5.795352 -0.809346 1.719071 || C -4.626478 0.708341 -1.507296 || C -3.188348 1.006298 -1.125374 || C 1.733894 2.852401 -0.155083 || C 1.452878 3.427725 1.223875 || C 5.243775 -0.391695 0.057380 || H 4.963342 -2.245535 0.075154 || H 4.000009 1.838649 -0.046370 || H 0.797624 -2.974671 -0.104054 || H -3.428967 0.479647 1.549360 || H -3.078236 -1.231183 1.369387 || H -4.945039 -1.545492 -0.099158 || H -6.823900 -1.003942 1.438231 || H -5.779597 0.079474 2.337012 || H -5.452027 -1.650037 2.309669 || H -4.646276 -0.155917 -2.170621 || H -5.032814 1.554672 -2.045650 || H -2.583813 1.104408 -2.015819 || H -3.157563 1.945994 -0.585507 || H 0.932361 3.053626 -0.838479 || H 2.617826 3.310377 -0.568760 || H 1.275361 4.492631 1.140301 || H 2.299251 3.277567 1.882222 || H 0.582363 2.975681 1.675440 || H -6.369196 0.376098 -0.529049 ===================================================================== Sweidan Coordinates: Atom XYZ S -1.858964 5.560439 0.078183 || Cl -4.944015 -4.496419 -0.445480 || Cl 8.075619 -0.632892 0.624479 || F -5.339518 -1.616310 -0.637671 || O -2.589009 0.969471 1.606496 || O 0.429526 1.689280 -1.839746 || O 1.874727 1.052928 0.630843 || O 2.729704 -0.202899 -0.976122 || N -0.097416 -2.989877 -0.121269 || N -2.210376 3.036137 0.814179 || N -0.725316 3.393932 -0.943992 || C -1.428868 -2.632880 -0.169970 || C -1.778250 -1.281118 -0.216006 || C -0.764026 -0.243478 -0.198833 || C 0.566179 -0.706485 -0.268839 || C 0.825945 -2.042312 -0.230664 || C -2.417078 -3.627536 -0.224953 || C -3.722477 -3.279982 -0.361180 || C -4.076464 -1.932591 -0.461366 || C -3.139535 -0.965328 -0.394178 || C -1.094596 1.144506 -0.171410 || C -2.015259 1.650499 0.795031 || C -1.584358 3.905261 -0.022437 || C -0.387636 2.042694 -1.025550 || C -3.133527 3.524931 1.861002 || C -2.428735 3.793127 3.180340 || C -0.055503 4.272117 -1.925987 || C 1.287861 4.787315 -1.437126 || C 0.307665 -4.378698 -0.077954 || C 1.457845 -4.787213 0.782815 || C 0.067479 -5.185513 1.155454 || C 1.770816 0.184427 -0.160926 || C 3.903951 0.607840 -1.060534 || C 4.947331 0.251830 -0.018966 || C 5.472968 -1.175163 -0.141875 || C 6.532846 -1.536759 0.881063 || H 1.836281 -2.385712 -0.245897 || H -2.159259 -4.660111 -0.178437 || H -3.450095 0.048088 -0.492259 || H -3.601195 4.414093 1.488858 || H -3.878785 2.762264 1.986259 || H -3.153054 4.139369 3.908399 || H -1.672385 4.557016 3.068045 || H -1.969997 2.891659 3.562469 || H -0.721602 5.084736 -2.137983 || H 0.072995 3.682757 -2.814730 || H 1.736089 5.402658 -2.208727 || H 1.958942 3.967639 -1.222805 || H 1.172474 5.390452 -0.548389 || H 0.199856 -4.873500 -1.023391 || H 2.123079 -5.527306 0.385942 || H 1.930307 -4.043703 1.392666 || H -0.375624 -4.684022 1.992666 || H -0.234205 -6.206219 1.029671 || H 4.276804 0.432279 -2.057638 || H 3.613623 1.640148 -0.972633 || H 4.536683 0.416926 0.969338 || H 5.765640 0.950918 -0.139485 || H 5.865744 -1.347971 -1.136894 || H 4.656975 -1.878037 -0.002200 || H 6.797866 -2.577885 0.820781 || H 6.219399 -1.307024 1.885629 ===================================================================== Hashimoto Coordinates: Atom XYZ F 1.698153 -3.014256 -0.099770 || O -6.029898 0.150933 -0.101685 || O -5.752485 -2.010375 -0.238412 || O -3.250080 -2.900550 -0.209333 || O 5.889215 -1.709525 0.001443 || N -2.045133 0.954208 0.089833 || N 2.611802 -0.389201 0.029391 || C -3.332654 0.628000 0.035974 || C -3.818780 -0.631357 -0.082375 || C -2.902686 -1.740805 -0.126357 || C -1.477748 -1.371286 -0.067367 || C -0.520863 -2.380626 -0.113727 || C 0.791872 -2.047513 -0.070943 || C 1.232498 -0.722703 -0.002887 || C 0.290468 0.287815 0.032572 || C -1.075001 -0.045344 0.023118 || C -1.677389 2.350458 0.381687 || C -0.389133 2.682204 -0.371174 || C 0.727859 1.735317 0.056625 || C -1.639718 2.584351 1.891311 || C -5.299022 -0.784085 -0.141525 || C 3.358058 -0.729546 -1.182365 || C 4.711731 -0.031874 -1.167163 || C 5.503597 -0.358157 0.089525 || C 4.656855 -0.093036 1.330551 || C 3.302545 -0.785547 1.254540 || C -0.005427 4.159897 -0.240164 || C 1.053589 4.615051 -1.241821 || H -5.031733 -2.635608 -0.254990 || H -4.031381 1.437116 0.094929 || H -0.829552 -3.402601 -0.178388 || H -1.434174 3.622146 2.112601 || H -2.597850 2.336256 2.328837 || H -0.888263 1.975161 2.374779 || H 1.996954 4.105485 -1.094147 || H 0.732078 4.432944 -2.260763 || H 1.238601 5.676783 -1.139342 || H 0.346405 4.362454 0.765021 || H -0.895346 4.765308 -0.380734 || H -2.470461 2.953219 -0.035743 || H 1.076393 1.996074 1.050075 || H 1.579004 1.846325 -0.592708 || H 2.695402 -0.487785 2.098902 || H 3.435656 -1.861086 1.309522 || H 3.499191 -1.799391 -1.282643 || H 2.786999 -0.391729 -2.036898 || H 4.564727 1.041071 -1.214192 || H 5.284227 -0.327870 -2.036584 || H 5.184856 -0.426559 2.218418 || H 4.509901 0.976823 1.428150 || H 6.412366 -1.949768 0.743286 || H 6.390525 0.266624 0.120690 || H -0.602521 2.490714 -1.419019 ===================================================================== Ofloxacin Coordinates: Atom XYZ F -1.609982 -2.797904 -0.323016 || O 3.360608 -2.509702 -0.227702 || O 5.818239 -1.516038 -0.073773 || O 5.990708 0.644862 0.184731 || O -0.744172 1.762906 0.297464 || N 1.974823 1.266704 0.196750 || N -2.627698 -0.335648 -0.061171 || N -5.391943 0.196106 0.144390 || C 5.306600 -0.317289 0.060050 || C 3.279706 1.007647 0.179571 || H 3.936316 1.847712 0.281218 || C 3.818577 -0.227240 0.046290 || C 2.953524 -1.375325 -0.099127 || C 0.586093 -2.111304 -0.202849 || H 0.924316 -3.118611 -0.322153 || C -0.736361 -1.816486 -0.191297 || C -1.238715 -0.514586 -0.038589 || C -0.311006 0.494121 0.116276 || C 1.064719 0.223261 0.069267 || C 1.511710 -1.077203 -0.076659 || C 1.485171 2.646422 0.268880 || H 2.177516 3.196340 0.890624 || C 0.146839 2.603397 0.980066 || H 0.274098 2.253443 1.997689 || H -0.306284 3.580601 0.999368 || C 1.408250 3.294270 -1.108802 || H 2.377574 3.285047 -1.588857 || H 1.087716 4.324193 -1.015245 || H 0.706439 2.774289 -1.745751 || C -6.801888 0.007563 -0.104316 || H -7.215637 0.894845 -0.564658 || H -7.321024 -0.156898 0.830480 || H -7.005065 -0.842088 -0.759836 || C -3.347197 -0.684287 1.153720 || H -3.270468 0.112509 1.892479 || H -2.916642 -1.578337 1.579062 || C -4.808099 -0.938067 0.831313 || H -4.883859 -1.848373 0.232995 || H -5.348937 -1.103584 1.754390 || C -4.660591 0.496134 -1.070205 || H -5.106407 1.364691 -1.538371 || H -4.712112 -0.330236 -1.782521 || C -3.207689 0.801108 -0.753646 || H -2.663146 0.967344 -1.672585 || H -3.160680 1.708964 -0.164301 || H 5.128936 -2.169894 -0.162092 ===================================================================== Pefloxacin Coordinates: Atom XYZ F -1.653079 -2.588991 0.265144 || O 5.773119 -1.383720 0.063837 || O 5.987245 0.769898 -0.223354 || O 3.294323 -2.331145 0.210882 || N 1.979824 1.474738 -0.286351 || N -2.631439 0.041964 -0.058428 || N -5.461130 -0.066109 -0.031303 || C 3.279139 1.177066 -0.254260 || C 3.798346 -0.062499 -0.092283 || C 2.913839 -1.189182 0.063214 || C 1.480411 -0.855780 0.028964 || C 0.546396 -1.882876 0.164947 || C -0.780113 -1.600972 0.135830 || C -1.254724 -0.295944 -0.025913 || C -0.330387 0.709630 -0.158790 || C 1.044095 0.452494 -0.137772 || C 1.586444 2.879693 -0.427488 || C 1.276812 3.558170 0.899401 || C 5.284415 -0.177498 -0.091521 || C -3.363835 -0.474432 -1.210336 || C -4.738020 0.166302 -1.263725 || C -4.726019 0.449402 1.104255 || C -3.351835 -0.187914 1.189786 || C -6.808383 0.450007 -0.086139 || H 5.071588 -2.023907 0.154599 || H 3.958017 1.996445 -0.369328 || H 0.889022 -2.888660 0.290487 || H -0.713581 1.698814 -0.274087 || H 0.748349 2.937677 -1.103055 || H 2.405821 3.383503 -0.915064 || H 0.465426 3.070253 1.420994 || H 0.995715 4.588760 0.723037 || H 2.145787 3.549946 1.544460 || H -3.473745 -1.553911 -1.169175 || H -2.815446 -0.224302 -2.108462 || H -4.628769 1.234745 -1.466457 || H -5.295562 -0.268195 -2.083350 || H -5.274953 0.221264 2.008721 || H -4.615767 1.535366 1.048145 || H -2.794979 0.266042 1.998399 || H -3.461323 -1.246390 1.405407 || H -7.333309 0.204099 0.827105 || H -7.342061 -0.003400 -0.910538 || H -6.840283 1.534352 -0.215493 ===================================================================== Sparfloxacin Coordinates: Atom XYZ F 0.748209 1.646277 0.687349 || F 1.531104 -2.694549 -0.812505 || O -5.978048 0.707074 0.769916 || O -5.835530 -1.450923 0.421268 || O -3.479792 -2.267352 -0.728473 || N -2.003151 1.334730 0.339384 || N -1.023819 -3.274440 -0.854724 || N 2.556358 -0.215156 0.098986 || N 5.298630 0.273714 0.178295 || C -3.300691 1.036391 0.476484 || C -3.858482 -0.168060 0.245437 || C -3.029318 -1.242438 -0.289562 || C -1.574055 -0.972687 -0.259270 || C -1.087029 0.302951 0.091885 || C 0.270042 0.495874 0.217064 || C 1.201527 -0.497930 -0.071381 || C 0.695552 -1.710684 -0.473032 || C -0.658847 -2.002275 -0.543773 || C 3.155866 0.719779 -0.842950 || C 4.405457 1.341366 -0.237773 || C 4.703634 -0.632943 1.146484 || C 3.471338 -1.265418 0.515798 || C 5.714315 -1.690663 1.560188 || C 5.106694 2.253106 -1.231934 || C -1.619792 2.730907 0.389561 || C -1.088669 3.388432 -0.835232 || C -2.453938 3.738633 -0.334508 || C -5.314262 -0.244955 0.494443 || H -3.932028 1.844702 0.773779 || H -1.969790 -3.421480 -1.109847 || H -0.330938 -3.854678 -1.255776 || H 2.445532 1.496751 -1.075825 || H 3.419588 0.212215 -1.770098 || H 4.082885 1.936105 0.617906 || H 4.375500 -0.093430 2.036159 || H 3.785479 -1.887314 -0.315729 || H 2.974950 -1.894366 1.239936 || H 5.287219 -2.367726 2.290045 || H 6.041364 -2.265857 0.703368 || H 6.587798 -1.231939 2.009347 || H 5.416010 1.699552 -2.109397 || H 5.990010 2.697546 -0.787886 || H 4.454193 3.060477 -1.542414 || H -1.195418 3.032447 1.324258 || H -1.034252 2.797241 -1.727979 || H -0.288215 4.089514 -0.710954 || H -2.603458 4.683423 0.148917 || H -3.292242 3.398604 -0.908744 || H 6.143937 0.657552 0.542374 || H -6.757161 -1.373526 0.612105 ===================================================================== Moxifloxacin Coordinates: Atom XYZ F 0.910569 -3.195733 -0.677926 || N -2.220519 1.229634 0.131588 || N 2.202925 -0.764563 -0.120172 || N 5.378745 0.710958 -1.194939 || O -6.269187 -1.282835 0.293194 || O -6.248493 0.866708 0.673451 || O -3.932465 -2.426676 -0.243685 || O 0.585599 1.357124 0.498364 || C -3.538717 1.043367 0.281873 || C -4.179255 -0.144155 0.223774 || C -3.427545 -1.335368 -0.086010 || C -1.972749 -1.142419 -0.170734 || C -1.165177 -2.256023 -0.374960 || C 0.181092 -2.121920 -0.403867 || C 0.827603 -0.902994 -0.149657 || C 0.006942 0.192591 0.107184 || C -1.389723 0.107264 0.007187 || C -5.656742 -0.130255 0.419576 || C -1.756868 2.585706 -0.095694 || C -1.185872 2.955179 -1.417355 || C -2.529924 3.476096 -1.017126 || C 0.832109 1.444713 1.884697 || C 2.880882 0.277742 -0.890317 || C 4.314071 -0.257567 -1.051423 || C 5.700523 1.496720 -0.017087 || C 6.037594 0.572499 1.143346 || C 4.873636 -0.374291 1.422464 || C 4.493705 -1.165658 0.168801 || C 3.128449 -1.835843 0.254498 || H -5.647130 -1.973455 0.077918 || H -4.120208 1.926297 0.435976 || H -1.617555 -3.211707 -0.536397 || H -1.321469 3.047836 0.764609 || H -1.163997 2.196983 -2.174875 || H -0.343576 3.616804 -1.421905 || H -2.625367 4.504783 -0.731579 || H -3.385238 3.078324 -1.525371 || H -0.095482 1.417977 2.443487 || H 1.325271 2.389241 2.054030 || H 1.470250 0.638396 2.215887 || H 2.868090 1.224558 -0.373706 || H 2.402043 0.426363 -1.851468 || H 4.336205 -0.884394 -1.934183 || H 4.892191 2.164443 0.283980 || H 6.551103 2.120824 -0.257241 || H 6.265792 1.159911 2.025053 || H 6.926229 0.002985 0.893917 || H 4.021402 0.202704 1.766184 || H 5.123931 -1.062312 2.221722 || H 5.264504 -1.899452 -0.027936 || H 3.090360 -2.673921 -0.424760 || H 2.899638 -2.202402 1.247196 || H 5.232020 1.291737 -1.990165 ===================================================================== Norfloxacin Coordinates: Atom XYZ F -1.937211 -2.725889 -0.064386 || N 1.596748 1.453173 -0.196382 || N -2.986309 -0.210225 -0.188304 || N -5.675877 0.558330 0.165341 || O 5.452282 -1.332341 0.035997 || O 5.622598 0.840427 -0.095307 || O 2.998566 -2.343793 0.064690 || C 2.904959 1.185573 -0.155963 || C 3.451141 -0.047700 -0.070357 || C 2.589403 -1.203326 -0.011595 || C 0.235989 -1.954542 -0.013307 || C -1.090308 -1.706386 -0.057244 || C -1.605299 -0.399201 -0.124064 || C -0.695460 0.634092 -0.162897 || C 0.685881 0.400989 -0.138801 || C 1.155408 -0.900453 -0.051028 || C 4.939371 -0.129090 -0.045303 || C 1.176287 2.855826 -0.248156 || C 0.837227 3.438134 1.116889 || C -3.467019 1.062841 -0.696389 || C -4.947209 0.959996 -1.020093 || C -5.219850 -0.727121 0.657092 || C -3.742197 -0.647171 0.987802 || H 4.762462 -1.991412 0.066727 || H 0.597672 -2.960702 0.028830 || H -1.065056 1.631786 -0.200174 || H 1.699389 3.405103 1.770209 || H 0.535761 4.472255 1.006571 || H 0.032169 2.898849 1.596134 || H 1.990717 3.407803 -0.689739 || H 0.346462 2.943948 -0.930750 || H 3.563703 2.027989 -0.198008 || H -3.594639 0.055220 1.806681 || H -3.391012 -1.613469 1.304341 || H -5.768536 -0.977541 1.555169 || H -5.373167 -1.526825 -0.066739 || H -5.304442 1.928273 -1.345064 || H -5.075236 0.259215 -1.844772 || H -3.323077 1.867085 0.024560 || H -2.922614 1.308666 -1.597022 || H -6.655106 0.538700 -0.014620 ===================================================================== Method RHF basis 6-311+G(2d,p) results ===================================================================== Cinoxacin Coordinates: Atom XYZ N -0.777113 1.405950 -0.294321 || N -1.982724 0.922260 -0.235123 || O -3.948156 -1.967068 0.115430 || O -4.540978 0.118244 -0.141582 || O -1.371665 -2.495852 0.195877 || O 3.736478 -1.622806 0.178892 || O 3.977522 0.610866 -0.099667 || C -3.691043 -0.689671 -0.039247 || C -2.222319 -0.320953 -0.076299 || C -1.154628 -1.310731 0.053863 || C 0.177568 -0.753171 0.000089 || C 1.296775 -1.617650 0.122471 || C 2.512929 -1.057559 0.070580 || C 4.681717 -0.615101 -0.061219 || C 2.672820 0.322152 -0.095637 || C 1.638267 1.180810 -0.214246 || C 0.338595 0.615294 -0.168013 || C -0.731395 2.863779 -0.440061 || C -0.610150 3.590785 0.890536 || H 5.163715 -0.778422 -1.015632 || H 5.400122 -0.587613 0.742396 || H 1.137705 -2.668818 0.253968 || H 1.813148 2.228754 -0.327910 || H 0.077082 3.119281 -1.109374 || H -1.654095 3.129808 -0.929427 || H 0.299167 3.325228 1.416997 || H -0.601837 4.661554 0.718828 || H -1.455112 3.354996 1.526057 || H -3.141465 -2.477214 0.181694 ===================================================================== Nalidixic Acid Coordinates: Atom XYZ C -1.076957 3.270051 0.896494 || C -0.724916 2.626048 -0.434783 || N -0.137460 1.287176 -0.285307 || C 1.192878 1.151821 -0.236648 || C 1.858674 -0.013121 -0.069636 || C 1.114449 -1.243119 0.075400 || C -0.340401 -1.081015 0.024640 || C -1.192075 -2.173826 0.148294 || C -2.546543 -1.989658 0.098604 || C -3.034574 -0.693541 -0.075778 || N -2.240232 0.347079 -0.192828 || C -0.933514 0.165910 -0.148074 || C -4.509942 -0.417145 -0.139778 || O 1.629405 -2.331297 0.227170 || C 3.348201 0.052607 -0.050378 || O 3.975886 -1.086909 0.110526 || O 3.933298 1.077408 -0.172970 || H -1.488964 4.258321 0.723045 || H 0.003149 3.224436 -0.964546 || H -1.597794 2.536331 -1.058897 || H 1.764874 2.052343 -0.343276 || H -0.759050 -3.146624 0.281356 || H -3.224180 -2.815313 0.191543 || H -5.090798 -1.321908 -0.020786 || H -4.757526 0.035697 -1.092740 || H -4.787143 0.283538 0.638961 || H 3.353229 -1.808616 0.192457 || H -1.813847 2.682288 1.427954 || H -0.198495 3.376010 1.523935 ===================================================================== Oxolinic Acid Coordinates: Atom XYZ N 0.745674 1.484342 -0.289211 || C 1.978909 0.973974 -0.234814 || C 2.274237 -0.333248 -0.069451 || C 1.204302 -1.290811 0.063845 || C -0.146722 -0.726302 0.007233 || C -1.239883 -1.615327 0.127338 || C -2.478139 -1.095136 0.071672 || C -2.679117 0.269667 -0.096912 || C -1.664137 1.157099 -0.212764 || C -0.350926 0.638013 -0.161779 || O -3.684634 -1.701597 0.182358 || C -4.654388 -0.728139 -0.096944 || O -3.995010 0.522826 -0.103747 || C 0.601495 2.936402 -0.427798 || C 0.389756 3.653624 0.898053 || O 4.576906 0.107604 -0.154847 || C 3.718351 -0.704363 -0.041606 || O 3.986012 -1.976962 0.115669 || O 1.389792 -2.483029 0.211880 || H 2.788009 1.670054 -0.333494 || H -1.049385 -2.660781 0.260629 || H -1.874847 2.198095 -0.330098 || H -5.088948 -0.906559 -1.072116 || H -5.407530 -0.729720 0.674468 || H 1.505459 3.294173 -0.898279 || H -0.201260 3.141396 -1.120315 || H 1.233930 3.492384 1.558634 || H -0.503934 3.311507 1.404584 || H 0.294763 4.719805 0.723322 || H 3.177064 -2.484194 0.190201 ===================================================================== Pipemidic Acid Coordinates: Atom XYZ N -0.789668 0.458324 -0.230328 || C -1.606322 -0.580596 -0.121975 || N -1.208630 -1.852756 0.031596 || C 0.073982 -2.060264 0.095089 || C 1.029451 -1.052228 0.006672 || C 0.502505 0.220464 -0.165946 || N 1.357290 1.289694 -0.283115 || C 2.685603 1.071570 -0.207864 || C 3.289972 -0.121126 -0.037591 || C 2.467456 -1.333865 0.085811 || C 4.770035 -0.068391 0.001956 || O 5.364768 -1.228264 0.168314 || O 5.388996 0.945180 -0.106818 || N -2.934043 -0.347727 -0.147696 || C -3.889549 -1.440713 -0.288421 || C -5.173988 -1.116279 0.451842 || N -5.701134 0.153505 -0.005871 || C -4.760601 1.227171 0.236537 || C -3.464330 0.959237 -0.507521 || O 2.882681 -2.446179 0.235232 || C 0.856500 2.659883 -0.435978 || C 0.546371 3.329301 0.893660 || H 3.300991 1.944235 -0.297995 || H 1.617502 3.212601 -0.969720 || H -0.020759 2.622214 -1.059761 || H 0.191085 4.339460 0.719640 || H -0.219523 2.784862 1.430866 || H 1.431415 3.386300 1.518317 || H 0.404729 -3.074835 0.221470 || H -4.111339 -1.592095 -1.342857 || H -3.455526 -2.343472 0.100302 || H -4.972285 -1.116623 1.525696 || H -5.898170 -1.896454 0.249226 || H -2.740721 1.716199 -0.263956 || H -3.650259 0.994503 -1.579302 || H -5.181963 2.158789 -0.123064 || H -4.536971 1.348695 1.299430 || H -6.577534 0.348647 0.430421 || H 6.298547 -1.071179 0.177734 ===================================================================== Piromidic Acid Coordinates: Atom XYZ O -5.051847 -1.284034 0.046052 || O -5.136731 0.884877 -0.190699 || O -2.645760 -2.393748 0.168771 || N 1.069616 0.493145 -0.134851 || N 1.474443 -1.837042 0.115455 || N -1.072725 1.329493 -0.243660 || N 3.184747 -0.338659 -0.044610 || C 1.873561 -0.557523 -0.022092 || C 0.193776 -2.040052 0.135165 || C -0.755556 -1.021556 0.020603 || C -2.182457 -1.277633 0.047587 || C -3.001043 -0.082912 -0.082726 || C -2.404257 1.115904 -0.215201 || C -0.224639 0.259118 -0.118042 || C -4.493408 -0.105852 -0.082121 || C -0.563217 2.702381 -0.355447 || C -0.307783 3.348894 0.996581 || C 4.183206 -1.393497 0.112661 || C 5.477351 -0.613150 0.325517 || C 5.252309 0.669838 -0.472937 || C 3.776473 0.979905 -0.234379 || H 0.437312 2.796015 1.553848 || H 0.053369 4.361597 0.853086 || H -1.217183 3.395747 1.585974 || H -1.301498 3.263236 -0.911805 || H 0.339547 2.671060 -0.941541 || H -3.021697 1.987067 -0.310970 || H -0.146508 -3.053657 0.244985 || H 3.934558 -2.038502 0.941167 || H 4.228513 -2.006912 -0.780963 || H 5.598478 -0.380176 1.378644 || H 6.348433 -1.170299 0.006339 || H 5.896291 1.484799 -0.168975 || H 5.423802 0.486047 -1.528686 || H 3.634557 1.589864 0.652286 || H 3.314185 1.493677 -1.064672 || H -4.385921 -1.968054 0.120944 ===================================================================== Rosoxacin Coordinates: Atom XYZ O -5.235389 -1.325048 -0.145496 || O -5.349733 0.810924 0.291669 || O -2.804136 -2.369294 -0.380749 || N -1.311074 1.327325 0.366242 || N 6.047739 0.085349 0.078407 || C -2.625667 1.090231 0.326009 || C -3.201758 -0.107764 0.082741 || C -2.368189 -1.259849 -0.158608 || C -0.921260 -0.995328 -0.114206 || C -0.030973 -2.048426 -0.324179 || C 1.319696 -1.851318 -0.287084 || C 1.825938 -0.570497 -0.045184 || C 0.960623 0.478500 0.159051 || C -0.423620 0.280562 0.135137 || C -4.692229 -0.155752 0.088145 || C -0.859596 2.701414 0.605976 || C -0.539782 3.464987 -0.671304 || C 3.296141 -0.340489 -0.006031 || C 3.885592 0.706407 -0.696067 || C 5.255001 0.870167 -0.621123 || C 5.488351 -0.910717 0.734137 || C 4.131862 -1.169818 0.724337 || H -1.653398 3.199630 1.142906 || H -0.011611 2.676292 1.273814 || H 0.243589 2.983890 -1.243427 || H -1.418224 3.541555 -1.301734 || H -0.212367 4.468499 -0.422748 || H 1.368199 1.447751 0.353411 || H 1.990902 -2.669396 -0.464116 || H -0.443205 -3.018773 -0.519313 || H -3.266018 1.931030 0.505763 || H -4.561519 -1.989327 -0.287187 || H 3.300755 1.371700 -1.302073 || H 5.729342 1.672762 -1.157528 || H 6.149985 -1.539177 1.303260 || H 3.740204 -1.991673 1.292550 ===================================================================== Ciprofloxacin Coordinates: Atom XYZ F -2.075119 -2.760153 -0.515780 || O 2.873889 -2.552780 -0.292126 || C 0.633630 0.236750 0.038606 || O 5.343888 -1.646364 0.034359 || C -1.677081 -0.481529 -0.096467 || C 3.382023 -0.299861 0.110839 || C 2.872156 0.941065 0.267932 || C 1.067680 -1.067541 -0.134597 || C 2.492491 -1.412717 -0.125702 || C 0.119171 -2.079850 -0.312775 || N -3.052576 -0.245294 -0.109860 || C -3.495784 1.118068 -0.342864 || C -4.979925 1.127163 -0.664949 || N -5.715845 0.514501 0.421491 || C -5.297436 -0.856796 0.636918 || C -3.816400 -0.889602 0.960853 || N 1.572573 1.255329 0.203369 || C -0.737931 0.512767 0.069018 || O 5.571993 0.495342 0.390880 || C 4.864661 -0.437168 0.193528 || C 1.158591 2.615678 0.442298 || C 0.556472 3.419976 -0.664397 || C 1.927562 3.741675 -0.165683 || C -1.199635 -1.788033 -0.302897 || H 0.450893 -3.086477 -0.473472 || H -1.067547 1.513715 0.232096 || H 0.765982 2.773028 1.430922 || H 0.483809 2.951841 -1.627996 || H -0.255631 4.078958 -0.419511 || H 2.752776 3.509050 -0.811020 || H 2.069856 4.617386 0.438366 || H 3.547374 1.750374 0.452248 || H -3.493955 -1.912020 1.070009 || H -3.642359 -0.373206 1.905662 || H -5.479566 -1.489151 -0.233752 || H -5.850230 -1.268938 1.472943 || H -5.134040 0.612773 -1.615438 || H -5.308537 2.153426 -0.782281 || H -2.946846 1.526453 -1.181736 || H -3.322543 1.755191 0.526121 || H 4.636138 -2.272492 -0.118878 || H -6.698196 0.559867 0.249866 ===================================================================== Enoxacin Coordinates: Atom XYZ F -1.939874 -2.809509 -0.082314 || O 3.031002 -2.362473 0.094540 || O 5.484866 1.075882 -0.119377 || O 5.495595 -1.109474 0.038506 || N 1.454395 1.370492 -0.201360 || N -0.689773 0.513959 -0.147852 || N -2.895708 -0.202700 -0.168429 || N -5.644594 0.610523 0.035250 || C 2.777233 1.173354 -0.162489 || C 3.403279 -0.022680 -0.067475 || C 2.606205 -1.246636 0.008455 || C 1.153190 -0.991666 -0.032128 || C 0.247703 -2.057501 0.000915 || C -1.075625 -1.803715 -0.043708 || C -1.546192 -0.474620 -0.102162 || C 0.613256 0.272780 -0.128170 || C 0.927085 2.738033 -0.254615 || C 0.614798 3.309384 1.119648 || C 4.881214 0.048984 -0.053485 || C -3.749896 -0.748334 0.889282 || C -5.208106 -0.705891 0.456296 || C -4.745567 1.174122 -0.952616 || C -3.280257 1.153258 -0.535598 || H 3.380940 2.057179 -0.215293 || H 0.615760 -3.064532 0.035856 || H 1.674854 3.340017 -0.752322 || H 0.045958 2.730825 -0.873963 || H 1.503589 3.339188 1.740779 || H 0.241064 4.322657 1.016592 || H -0.138234 2.717218 1.623047 || H -3.464939 -1.762360 1.111613 || H -3.620791 -0.157307 1.799358 || H -5.349718 -1.393707 -0.370861 || H -5.835721 -1.044407 1.272405 || H -4.857604 0.608945 -1.872381 || H -5.044426 2.194878 -1.161651 || H -2.662468 1.483944 -1.357131 || H -3.115896 1.841602 0.294823 || H -5.712304 1.219372 0.826169 || H 6.426940 -0.938560 0.038269 ===================================================================== Nadifloxacin Coordinates: Atom XYZ F -1.640557 -2.764466 0.221052 || O 6.002474 0.574765 -0.194055 || O 5.779992 -1.589116 -0.005910 || O 3.299662 -2.529304 0.131721 || O -6.730695 0.409991 -0.104325 || N 1.996565 1.293341 -0.165317 || N -2.626144 -0.177735 -0.031318 || C 3.292624 0.995427 -0.159103 || C 3.811432 -0.253141 -0.077150 || C 2.923414 -1.379585 0.037323 || C 1.488997 -1.042852 0.028599 || C 0.561396 -2.075577 0.127577 || C -0.760011 -1.778079 0.113475 || C -1.237543 -0.471207 -0.013228 || C -0.325840 0.561006 -0.122654 || C 1.050428 0.270587 -0.082347 || C 1.597787 2.710696 -0.123964 || C 0.287136 2.871773 -0.875321 || C -0.804676 1.984618 -0.296836 || C 1.557698 3.226210 1.312351 || C 5.295993 -0.374554 -0.099121 || C -3.353266 -0.697538 -1.186734 || C -4.733631 -0.060207 -1.269247 || C -5.506697 -0.265043 0.019812 || C -4.692881 0.238168 1.203802 || C -3.314256 -0.408456 1.234929 || H -7.269874 0.251389 0.651315 || H -5.692269 -1.331671 0.147758 || H -3.449677 -1.781652 -1.146075 || H -5.286265 -0.487580 -2.098648 || H -4.639602 1.005541 -1.451430 || H -5.210214 0.022798 2.135782 || H -4.592977 1.315941 1.124311 || H -3.410238 -1.472206 1.451708 || H -2.722721 0.028379 2.030225 || H -1.142853 2.374914 0.657844 || H -1.669395 1.993806 -0.942325 || H -0.016141 3.911540 -0.845352 || H 2.367337 3.249423 -0.660082 || H 3.971457 1.823288 -0.223471 || H 5.072894 -2.229964 0.064867 || H 0.900674 -3.087998 0.216961 || H -2.787880 -0.459638 -2.079565 || H 0.452351 2.614862 -1.917006 || H 0.851038 2.673650 1.919442 || H 2.533423 3.139281 1.776290 || H 1.272919 4.272686 1.322010 ===================================================================== Fleroxacin Coordinates: Atom XYZ F -1.778322 -2.736758 0.619759 || F -0.837298 1.615859 -0.664629 || F 2.416118 3.350106 1.302159 || N 1.946678 1.141104 -0.520109 || N -2.737953 -0.291341 0.018669 || N -5.492008 0.278060 -0.228161 || C 5.197806 -0.609765 -0.176019 || C 3.715731 -0.437231 -0.159857 || C 2.795566 -1.494951 0.157026 || C 1.372424 -1.117054 0.095760 || C 0.975514 0.173136 -0.236124 || C 3.237880 0.789515 -0.458464 || C 1.663107 2.559383 -0.774515 || C 1.329144 3.337587 0.477669 || C -0.404631 0.414592 -0.291494 || C -1.362260 -0.525591 0.009479 || C -0.890918 -1.803187 0.336594 || C 0.426621 -2.102494 0.373842 || C -3.506233 -0.861845 -1.079943 || C -4.962284 -0.993810 -0.674919 || C -4.717744 0.798267 0.879693 || C -3.266845 0.983010 0.473398 || C -6.899915 0.196555 0.084653 || O 5.646270 -1.800339 0.139354 || O 5.928288 0.279685 -0.460833 || O 3.132690 -2.621124 0.449688 || H 3.947090 1.563173 -0.670379 || H 0.875827 2.663008 -1.499001 || H 2.558527 2.978285 -1.207258 || H 1.091445 4.360846 0.216419 || H 0.504521 2.907195 1.025181 || H 0.759403 -3.087154 0.633037 || H -3.113093 -1.838669 -1.322913 || H -3.429427 -0.234470 -1.968610 || H -5.535111 -1.330655 -1.531559 || H -5.045336 -1.758028 0.103137 || H -4.769762 0.139760 1.751732 || H -5.124000 1.761498 1.167747 || H -3.214660 1.747888 -0.295944 || H -2.692160 1.318292 1.327711 || H -7.450609 -0.141069 -0.785075 || H -7.273346 1.176263 0.357543 || H -7.110633 -0.490621 0.909118 || H 4.924052 -2.395639 0.334370 ===================================================================== Lomefloxacin Coordinates: Atom XYZ F -1.733169 -2.629270 -0.242803 || F -0.782706 1.903985 -0.150219 || O 5.978327 0.542612 0.086071 || O 5.686633 -1.621101 0.106235 || O 3.175125 -2.488149 -0.005257 || N 2.003039 1.400280 -0.136369 || N -2.682493 -0.107249 -0.334306 || N -5.405403 0.500980 -0.296773 || C 3.287137 1.041214 -0.060163 || C 3.763503 -0.222712 -0.009732 || C 2.840443 -1.323120 -0.037988 || C 1.420973 -0.937395 -0.108311 || C 0.472011 -1.959128 -0.130766 || C -0.842680 -1.656503 -0.201803 || C -1.309156 -0.335878 -0.237753 || C -0.350878 0.648864 -0.185276 || C 1.029157 0.396845 -0.147395 || C -3.471850 -0.364438 0.864194 || C -4.926045 -0.620718 0.493683 || C -5.787977 -0.797919 1.733008 || C -4.630795 0.700857 -1.506018 || C -3.189778 0.996715 -1.133251 || C 1.730271 2.851943 -0.164684 || C 1.447581 3.435361 1.210524 || C 5.243285 -0.388593 0.064790 || H 4.960882 -2.243725 0.079212 || H 3.998629 1.842253 -0.042715 || H 0.801496 -2.978141 -0.109352 || H -3.417915 0.483509 1.548879 || H -3.073335 -1.231868 1.370869 || H -4.948980 -1.545774 -0.087223 || H -6.819996 -0.991986 1.457738 || H -5.767410 0.094942 2.348066 || H -5.443061 -1.638225 2.326479 || H -4.656957 -0.168156 -2.165946 || H -5.037714 1.547131 -2.047755 || H -2.588947 1.086521 -2.029396 || H -3.152905 1.941603 -0.599200 || H 0.927859 3.047963 -0.851378 || H 2.615377 3.309159 -0.581336 || H 1.270507 4.501575 1.119905 || H 2.294390 3.288831 1.871992 || H 0.574734 2.985975 1.664173 || H -6.371676 0.378624 -0.518419 ===================================================================== Sweidan Coordinates: Atom XYZ S -1.869927 5.557163 0.080884 || Cl -4.934203 -4.505155 -0.449986 || Cl 8.077563 -0.624066 0.620348 || F -5.335091 -1.625825 -0.643144 || O -2.590855 0.963819 1.606776 || O 0.427053 1.691664 -1.838011 || O 1.873383 1.056434 0.633342 || O 2.730822 -0.195726 -0.975064 || N -0.090950 -2.989094 -0.119417 || N -2.216492 3.031815 0.815652 || N -0.733112 3.393286 -0.943245 || C -1.423066 -2.634848 -0.169413 || C -1.775014 -1.283807 -0.216067 || C -0.762864 -0.244137 -0.198203 || C 0.568338 -0.704459 -0.267991 || C 0.830579 -2.039733 -0.228872 || C -2.409366 -3.631477 -0.225634 || C -3.715311 -3.286411 -0.363825 || C -4.071799 -1.939779 -0.464689 || C -3.136724 -0.970837 -0.396155 || C -1.096269 1.143022 -0.170367 || C -2.018491 1.646556 0.795930 || C -1.592454 3.902792 -0.020751 || C -0.391316 2.043011 -1.024256 || C -3.140410 3.517907 1.863057 || C -2.436015 3.786169 3.182634 || C -0.067639 4.272561 -1.927252 || C 1.275281 4.792474 -1.442071 || C 0.317584 -4.376640 -0.074625 || C 1.464554 -4.782032 0.792161 || C 0.073532 -5.184752 1.157282 || C 1.771136 0.188713 -0.159405 || C 3.903262 0.617332 -1.058393 || C 4.948777 0.260902 -0.018962 || C 5.473646 -1.166248 -0.143266 || C 6.535254 -1.528984 0.877524 || H 1.843272 -2.382016 -0.243606 || H -2.149148 -4.665523 -0.178481 || H -3.450198 0.043625 -0.495812 || H -3.610937 4.407662 1.490912 || H -3.885053 2.752069 1.987799 || H -3.162551 4.130179 3.912227 || H -1.680468 4.553416 3.071452 || H -1.974446 2.883921 3.564383 || H -0.738002 5.083975 -2.139366 || H 0.061171 3.681401 -2.816903 || H 1.719901 5.409592 -2.216876 || H 1.950890 3.973927 -1.228953 || H 1.160510 5.397066 -0.552189 || H 0.216170 -4.872126 -1.022574 || H 2.135617 -5.521006 0.397791 || H 1.932460 -4.035888 1.405677 || H -0.376619 -4.684288 1.993828 || H -0.225105 -6.208121 1.029169 || H 4.275609 0.445166 -2.058213 || H 3.610412 1.650454 -0.966946 || H 4.540024 0.426603 0.972019 || H 5.768018 0.961240 -0.141971 || H 5.864999 -1.339438 -1.140783 || H 4.656341 -1.870080 -0.001729 || H 6.801093 -2.571652 0.814776 || H 6.222978 -1.300932 1.884785 ===================================================================== Hashimoto Coordinates: Atom XYZ F 1.696890 -3.015306 -0.094678 || O -6.030064 0.151545 -0.100697 || O -5.752090 -2.010070 -0.232857 || O -3.251507 -2.899801 -0.204861 || O 5.884354 -1.710422 0.190815 || N -2.044646 0.954768 0.087488 || N 2.611556 -0.390196 0.017620 || C -3.332336 0.628858 0.035870 || C -3.818936 -0.630466 -0.080372 || C -2.903192 -1.740066 -0.123509 || C -1.478242 -1.371186 -0.066505 || C -0.521834 -2.380993 -0.111063 || C 0.791037 -2.048099 -0.070906 || C 1.232276 -0.723185 -0.010404 || C 0.290600 0.287733 0.025095 || C -1.074915 -0.045183 0.020582 || C -1.675787 2.350763 0.378458 || C -0.389888 2.682301 -0.378454 || C 0.728547 1.735095 0.044639 || C -1.633649 2.584341 1.887978 || C -5.299239 -0.783545 -0.138605 || C 3.364376 -0.769233 -1.175939 || C 4.718887 -0.072595 -1.172153 || C 5.502771 -0.358213 0.105210 || C 4.648654 -0.052624 1.325664 || C 3.295107 -0.747273 1.260808 || C -0.005481 4.159798 -0.248215 || C 1.053196 4.614348 -1.250514 || H -4.032029 1.439543 0.094861 || H -0.831487 -3.405041 -0.170774 || H -2.471365 2.954706 -0.037330 || H -0.607607 2.491253 -1.427525 || H 1.083812 1.997502 1.037302 || H 1.577862 1.844463 -0.610449 || H -0.878232 1.975858 2.370084 || H -1.429457 3.624277 2.109102 || H -2.591442 2.333950 2.329308 || H 2.799001 -0.459530 -2.047215 || H 3.504932 -1.844235 -1.240985 || H 4.575967 1.000575 -1.259410 || H 5.292149 -0.390873 -2.039606 || H 6.391436 0.267826 0.128879 || H 4.498633 1.021152 1.383942 || H 5.177323 -0.365119 2.219039 || H 3.427439 -1.821840 1.351815 || H 2.680878 -0.420011 2.091292 || H -0.896943 4.766225 -0.389008 || H 0.347392 4.363345 0.758336 || H 1.999053 4.106262 -1.100933 || H 0.732046 4.429438 -2.270936 || H 1.236615 5.678345 -1.150070 || H -5.028627 -2.636453 -0.248363 || H 6.445011 -1.939328 -0.530203 ===================================================================== Ofloxacin Coordinates: Atom XYZ F -1.608803 -2.798685 -0.323802 || O 3.361702 -2.508641 -0.227374 || O 5.817515 -1.515684 -0.071478 || O 5.990750 0.645223 0.187055 || O -0.744999 1.762236 0.295932 || N 1.974373 1.267084 0.196745 || N -2.627613 -0.336943 -0.062376 || N -5.391387 0.197328 0.145529 || C 5.306605 -0.316790 0.061866 || C 3.279307 1.008415 0.180270 || H 3.936795 1.850011 0.282620 || C 3.818540 -0.226292 0.046996 || C 2.953842 -1.374378 -0.099014 || C 0.586946 -2.111370 -0.204005 || H 0.926185 -3.120437 -0.323177 || C -0.735671 -1.816951 -0.192890 || C -1.238382 -0.515302 -0.040293 || C -0.311179 0.493779 0.114763 || C 1.064642 0.223390 0.068419 || C 1.512043 -1.076924 -0.077544 || C 1.484147 2.646512 0.268033 || H 2.176941 3.197839 0.891206 || C 0.145240 2.603370 0.978302 || H 0.272048 2.253404 1.997938 || H -0.309184 3.581929 0.996986 || C 1.408019 3.293586 -1.110050 || H 2.379481 3.285424 -1.589822 || H 1.085793 4.324917 -1.016975 || H 0.706290 2.772017 -1.748736 || C -6.801843 0.008303 -0.099501 || H -7.216827 0.894726 -0.564406 || H -7.320286 -0.151404 0.838486 || H -7.007228 -0.845975 -0.751315 || C -3.345133 -0.679581 1.155097 || H -3.265830 0.121166 1.892124 || H -2.913836 -1.573971 1.583718 || C -4.806945 -0.933760 0.836776 || H -4.884838 -1.848739 0.242441 || H -5.346639 -1.094682 1.763513 || C -4.662214 0.490058 -1.072045 || H -5.108802 1.357906 -1.545101 || H -4.715674 -0.341358 -1.781201 || C -3.208514 0.796071 -0.759901 || H -2.664768 0.956787 -1.682461 || H -3.159846 1.708989 -0.175029 || H 5.125403 -2.170565 -0.160626 ===================================================================== Pefloxacin Coordinates: Atom XYZ F -1.654184 -2.586722 0.265548 || O 5.771661 -1.386116 0.064134 || O 5.987979 0.767186 -0.223687 || O 3.293314 -2.331285 0.211485 || N 1.980715 1.475035 -0.286925 || N -2.631288 0.043363 -0.058701 || N -5.461254 -0.067639 -0.030926 || C 3.279827 1.176586 -0.254565 || C 3.798378 -0.063163 -0.092265 || C 2.913191 -1.189113 0.063592 || C 1.480093 -0.855115 0.029060 || C 0.545713 -1.881815 0.165192 || C -0.780651 -1.599320 0.135928 || C -1.254708 -0.294244 -0.026077 || C -0.329997 0.710952 -0.159159 || C 1.044407 0.453362 -0.138028 || C 1.588270 2.880238 -0.427718 || C 1.278667 3.558266 0.899434 || C 5.284406 -0.179561 -0.091556 || C -3.363541 -0.474346 -1.209994 || C -4.738592 0.164623 -1.263504 || C -4.726348 0.450012 1.103655 || C -3.351384 -0.185657 1.189667 || C -6.808824 0.447413 -0.086049 || H 5.066972 -2.026874 0.155274 || H 3.960429 1.996840 -0.369938 || H 0.888438 -2.889591 0.291325 || H -0.714002 1.701866 -0.275025 || H 0.749219 2.938825 -1.104849 || H 2.409522 3.384422 -0.915691 || H 0.465160 3.070482 1.421418 || H 0.998300 4.590888 0.722788 || H 2.148729 3.549137 1.545943 || H -3.471794 -1.555873 -1.168626 || H -2.814940 -0.223134 -2.109919 || H -4.630608 1.234798 -1.467934 || H -5.296390 -0.272074 -2.084260 || H -5.275352 0.221804 2.010306 || H -4.617319 1.537960 1.046659 || H -2.794086 0.271029 1.998950 || H -3.459403 -1.245753 1.407342 || H -7.334413 0.201883 0.828962 || H -7.343358 -0.007815 -0.911157 || H -6.841729 1.533369 -0.216764 ===================================================================== Sparfloxacin Coordinates: Atom XYZ F 0.747263 1.646552 0.690246 || F 1.531619 -2.692010 -0.815334 || O -5.980342 0.705671 0.764958 || O -5.831759 -1.454291 0.431878 || O -3.480148 -2.265082 -0.732669 || N -2.003610 1.335082 0.340715 || N -1.023964 -3.271349 -0.861427 || N 2.555880 -0.214036 0.101717 || N 5.299124 0.271328 0.177450 || C -3.301206 1.036468 0.477295 || C -3.858587 -0.167977 0.245785 || C -3.029351 -1.241304 -0.291406 || C -1.574158 -0.971477 -0.260775 || C -1.087433 0.303681 0.092412 || C 0.269466 0.496414 0.219131 || C 1.201059 -0.496956 -0.070052 || C 0.695680 -1.708910 -0.474637 || C -0.658726 -2.000481 -0.546797 || C 3.155481 0.719097 -0.841638 || C 4.406937 1.339478 -0.239047 || C 4.703734 -0.632355 1.148027 || C 3.469840 -1.264393 0.519983 || C 5.713054 -1.690835 1.563290 || C 5.107835 2.249032 -1.235503 || C -1.620949 2.731250 0.389825 || C -1.086204 3.387004 -0.834370 || C -2.453358 3.737285 -0.338931 || C -5.314071 -0.246423 0.495820 || H -3.933564 1.845886 0.776113 || H -1.972994 -3.419632 -1.113698 || H -0.329367 -3.855134 -1.260015 || H 2.444540 1.498475 -1.073178 || H 3.416538 0.210191 -1.771026 || H 4.085859 1.937054 0.617672 || H 4.376734 -0.089454 2.038453 || H 3.782211 -1.890427 -0.311488 || H 2.972210 -1.891281 1.247809 || H 5.284583 -2.366733 2.296067 || H 6.039537 -2.269357 0.706251 || H 6.588887 -1.231825 2.011937 || H 5.416205 1.693240 -2.114076 || H 5.993518 2.694169 -0.792518 || H 4.454638 3.057974 -1.546695 || H -1.199012 3.034898 1.327121 || H -1.027637 2.793046 -1.727328 || H -0.285142 4.090063 -0.708385 || H -2.605490 4.684584 0.143092 || H -3.291236 3.395086 -0.916087 || H 6.146963 0.655986 0.541488 || H -6.756209 -1.376830 0.621290 ===================================================================== Moxifloxacin Coordinates: Atom XYZ F 0.910156 -3.195198 -0.677620 || N -2.220070 1.230427 0.132280 || N 2.202454 -0.766190 -0.112571 || N 5.381751 0.685688 -1.207461 || O -6.268921 -1.281416 0.288937 || O -6.248868 0.867888 0.670882 || O -3.933565 -2.424460 -0.247662 || O 0.586537 1.356343 0.499647 || C -3.538384 1.044721 0.281020 || C -4.179363 -0.142585 0.222056 || C -3.427979 -1.333637 -0.088213 || C -1.972858 -1.141734 -0.171122 || C -1.166215 -2.255878 -0.375561 || C 0.180341 -2.122292 -0.402521 || C 0.826463 -0.904362 -0.145038 || C 0.006928 0.191955 0.110141 || C -1.389687 0.107714 0.008225 || C -5.657057 -0.128909 0.416723 || C -1.755755 2.586086 -0.094952 || C -1.181588 2.954643 -1.415568 || C -2.526644 3.475770 -1.019064 || C 0.832599 1.446712 1.885534 || C 2.882220 0.259844 -0.901848 || C 4.315951 -0.278791 -1.047738 || C 5.701280 1.494149 -0.044649 || C 6.034486 0.592622 1.134622 || C 4.869148 -0.347703 1.429192 || C 4.491601 -1.163149 0.190407 || C 3.125252 -1.830158 0.286705 || H -5.644193 -1.973203 0.072803 || H -4.120543 1.929332 0.435736 || H -1.620000 -3.212748 -0.538896 || H -1.321719 3.049472 0.767756 || H -1.157274 2.194481 -2.173788 || H -0.337780 3.617491 -1.418636 || H -2.623305 4.506482 -0.733953 || H -3.382368 3.076974 -1.529881 || H -0.096812 1.423660 2.444939 || H 1.328992 2.391871 2.053014 || H 1.469376 0.638184 2.219453 || H 2.866961 1.219019 -0.403984 || H 2.405510 0.388483 -1.869163 || H 4.340302 -0.923784 -1.919635 || H 4.891848 2.170180 0.241488 || H 6.554751 2.113453 -0.295270 || H 6.260898 1.198276 2.006672 || H 6.925083 0.016985 0.898729 || H 4.014957 0.237315 1.760060 || H 5.117330 -1.021268 2.243867 || H 5.263529 -1.902578 0.009655 || H 3.087951 -2.684658 -0.375050 || H 2.893468 -2.175431 1.288518 || H 5.236786 1.252357 -2.016123 ===================================================================== Norfloxacin Coordinates: Atom XYZ F -1.936902 -2.725664 -0.062816 || N 1.596808 1.453622 -0.196358 || N -2.986276 -0.210748 -0.188116 || N -5.675817 0.558749 0.164270 || O 5.451125 -1.333150 0.035837 || O 5.622927 0.839537 -0.096334 || O 2.998641 -2.343272 0.064439 || C 2.904943 1.185826 -0.156118 || C 3.451053 -0.047444 -0.070666 || C 2.589190 -1.202770 -0.011909 || C 0.236207 -1.954221 -0.013010 || C -1.090125 -1.706210 -0.056890 || C -1.605125 -0.399206 -0.123816 || C -0.695630 0.634286 -0.162510 || C 0.685813 0.401523 -0.138580 || C 1.155351 -0.899973 -0.050988 || C 4.939320 -0.129638 -0.045894 || C 1.176704 2.856374 -0.247306 || C 0.837564 3.437735 1.118185 || C -3.467804 1.059571 -0.701764 || C -4.948301 0.954805 -1.023683 || C -5.219024 -0.724227 0.661510 || C -3.740944 -0.642758 0.990233 || H 4.758324 -1.993122 0.067045 || H 0.598626 -2.962190 0.029336 || H -1.066372 1.633638 -0.199172 || H 1.701118 3.404813 1.772552 || H 0.535431 4.473529 1.007885 || H 0.031266 2.897511 1.598126 || H 1.992820 3.409187 -0.689031 || H 0.345913 2.945121 -0.931396 || H 3.564995 2.029485 -0.198228 || H -3.591952 0.063554 1.807961 || H -3.388904 -1.609625 1.310397 || H -5.767389 -0.970617 1.563142 || H -5.373690 -1.529042 -0.059156 || H -5.306333 1.923371 -1.353172 || H -5.077461 0.249351 -1.846642 || H -3.323300 1.868988 0.016117 || H -2.923190 1.301397 -1.605538 || H -6.657479 0.537285 -0.015750 ===================================================================== Method RHF basis 6-311+G(d,p) results ===================================================================== Cinoxacin Coordinates: Atom XYZ N -0.778652 1.406680 -0.293967 || N -1.985123 0.921675 -0.236312 || O -3.960191 -1.968904 0.109898 || O -4.543176 0.120306 -0.150061 || O -1.371318 -2.501450 0.196416 || O 3.746717 -1.616036 0.209808 || O 3.986554 0.612418 -0.078555 || C -3.695942 -0.690589 -0.044747 || C -2.223595 -0.324472 -0.078128 || C -1.153985 -1.316950 0.055250 || C 0.180877 -0.755376 0.005199 || C 1.301081 -1.619678 0.133587 || C 2.520379 -1.056732 0.085710 || C 4.678319 -0.621394 -0.121807 || C 2.679875 0.325496 -0.082446 || C 1.641915 1.185039 -0.206647 || C 0.341963 0.616584 -0.163058 || C -0.734866 2.867605 -0.441996 || C -0.616648 3.596413 0.890903 || H 5.052822 -0.783004 -1.125600 || H 5.476292 -0.609437 0.602656 || H 1.142785 -2.671419 0.268064 || H 1.816113 2.233831 -0.321243 || H 0.075247 3.122453 -1.111385 || H -1.658498 3.130674 -0.933497 || H 0.293967 3.333964 1.418809 || H -0.611678 4.668113 0.717806 || H -1.462663 3.358379 1.525930 || H -3.162874 -2.488400 0.179458 ===================================================================== Nalidixic Acid Coordinates: Atom XYZ C -1.082171 3.272474 0.898998 || C -0.729565 2.629620 -0.435733 || N -0.138067 1.289070 -0.286587 || C 1.195511 1.154749 -0.237342 || C 1.862362 -0.013591 -0.069534 || C 1.117124 -1.247127 0.075560 || C -0.340125 -1.083745 0.023871 || C -1.193254 -2.179030 0.147992 || C -2.551149 -1.994242 0.098426 || C -3.039867 -0.695354 -0.075982 || N -2.243756 0.347280 -0.193498 || C -0.935488 0.165417 -0.148773 || C -4.516877 -0.416880 -0.139240 || O 1.632895 -2.334921 0.227560 || C 3.354498 0.054560 -0.050262 || O 3.987432 -1.084019 0.111217 || O 3.936420 1.081809 -0.173177 || H -1.496154 4.261275 0.726118 || H -0.002114 3.229638 -0.966847 || H -1.603978 2.536637 -1.058962 || H 1.766753 2.057089 -0.344001 || H -0.759307 -3.152525 0.281087 || H -3.229440 -2.820548 0.191563 || H -5.098808 -1.323010 -0.025882 || H -4.763222 0.042509 -1.090431 || H -4.793477 0.279680 0.644842 || H 3.374487 -1.811000 0.193641 || H -1.819102 2.682333 1.429876 || H -0.202844 3.379420 1.526898 ===================================================================== Oxolinic Acid Coordinates: Atom XYZ N 0.745593 1.487280 -0.289916 || C 1.981979 0.975258 -0.237249 || C 2.277081 -0.335317 -0.070386 || C 1.204739 -1.295093 0.066141 || C -0.148570 -0.727626 0.011234 || C -1.242350 -1.617794 0.136295 || C -2.484110 -1.096063 0.084046 || C -2.685879 0.271315 -0.086493 || C -1.668404 1.160585 -0.207930 || C -0.353730 0.640281 -0.158669 || O -3.693076 -1.698197 0.206501 || C -4.650324 -0.735805 -0.145581 || O -4.003719 0.521378 -0.087500 || C 0.601240 2.942592 -0.428578 || C 0.391559 3.660067 0.900605 || O 4.580470 0.108630 -0.163771 || C 3.724217 -0.705956 -0.046547 || O 3.996846 -1.979172 0.111937 || O 1.390450 -2.486881 0.214893 || H 2.791376 1.672294 -0.338706 || H -1.051491 -2.663790 0.272224 || H -1.879862 2.202070 -0.326662 || H -4.996544 -0.910042 -1.157998 || H -5.464878 -0.752441 0.560181 || H 1.505706 3.299624 -0.901155 || H -0.203585 3.146936 -1.120499 || H 1.237485 3.498119 1.560421 || H -0.502689 3.318130 1.408447 || H 0.297082 4.727366 0.725721 || H 3.195799 -2.493959 0.189638 ===================================================================== Pipemidic Acid Coordinates: Atom XYZ N -0.791630 0.458838 -0.244501 || C -1.609449 -0.582907 -0.138707 || N -1.211548 -1.856581 0.016692 || C 0.073321 -2.064306 0.085336 || C 1.031108 -1.054119 0.000546 || C 0.501951 0.220969 -0.174717 || N 1.358137 1.292540 -0.288822 || C 2.689293 1.075041 -0.206817 || C 3.294251 -0.120809 -0.033417 || C 2.471673 -1.337506 0.086574 || C 4.775569 -0.066253 0.013114 || O 5.369206 -1.227348 0.180681 || O 5.394863 0.948676 -0.091478 || N -2.938369 -0.350379 -0.172556 || C -3.898184 -1.444727 -0.297374 || C -5.168455 -1.119228 0.472196 || N -5.700472 0.155372 0.029156 || C -4.754409 1.229885 0.254068 || C -3.472239 0.961236 -0.519476 || O 2.885033 -2.450559 0.237795 || C 0.853814 2.664397 -0.443584 || C 0.536247 3.332542 0.887994 || H 3.304363 1.949704 -0.293944 || H 1.616603 3.219232 -0.974924 || H -0.022129 2.623196 -1.070776 || H 0.179572 4.343266 0.712868 || H -0.232289 2.785578 1.420920 || H 1.419086 3.390731 1.517489 || H 0.403090 -3.080045 0.212967 || H -4.141490 -1.590441 -1.348954 || H -3.453728 -2.349159 0.078852 || H -4.944043 -1.123472 1.542798 || H -5.900740 -1.896447 0.281758 || H -2.738749 1.714822 -0.290192 || H -3.680841 0.996949 -1.588145 || H -5.184227 2.162940 -0.095006 || H -4.507835 1.348780 1.313471 || H -6.572070 0.350907 0.475269 || H 6.302831 -1.076493 0.195375 ===================================================================== Piromidic Acid Coordinates: Atom XYZ O -5.065798 -1.281534 0.047609 || O -5.141175 0.889385 -0.190325 || O -2.650651 -2.397698 0.169161 || N 1.071589 0.493682 -0.136996 || N 1.477675 -1.839991 0.115782 || N -1.073938 1.331423 -0.246131 || N 3.190178 -0.339226 -0.045427 || C 1.876684 -0.559093 -0.022946 || C 0.194614 -2.044206 0.135536 || C -0.757042 -1.024255 0.019702 || C -2.186508 -1.282068 0.047546 || C -3.006146 -0.083960 -0.082793 || C -2.408498 1.118496 -0.216516 || C -0.224151 0.258833 -0.119953 || C -4.501383 -0.104296 -0.081536 || C -0.560648 2.706296 -0.356379 || C -0.305700 3.350853 0.999633 || C 4.190009 -1.396515 0.110839 || C 5.484845 -0.614075 0.327072 || C 5.259947 0.671495 -0.471489 || C 3.782013 0.982387 -0.233242 || H 0.439146 2.795397 1.556667 || H 0.057552 4.364225 0.857558 || H -1.216463 3.398456 1.588816 || H -1.298053 3.269101 -0.914151 || H 0.344177 2.672075 -0.941003 || H -3.025281 1.991534 -0.312114 || H -0.144900 -3.058931 0.246497 || H 3.938398 -2.043634 0.938441 || H 4.234525 -2.008124 -0.785660 || H 5.603910 -0.381701 1.381843 || H 6.358255 -1.170314 0.008251 || H 5.905124 1.486668 -0.166017 || H 5.432093 0.488022 -1.528465 || H 3.637593 1.590703 0.655749 || H 3.318246 1.496822 -1.063994 || H -4.410068 -1.972074 0.122584 ===================================================================== Rosoxacin Coordinates: Atom XYZ O -5.248458 -1.325395 -0.144581 || O -5.356262 0.813065 0.291170 || O -2.808256 -2.373480 -0.380729 || N -1.313762 1.330172 0.366722 || N 6.058646 0.085541 0.078351 || C -2.631776 1.092578 0.326257 || C -3.207814 -0.108979 0.082162 || C -2.371890 -1.263947 -0.159042 || C -0.923015 -0.997372 -0.113985 || C -0.031391 -2.052672 -0.324414 || C 1.322812 -1.855269 -0.287761 || C 1.829500 -0.572042 -0.045247 || C 0.962563 0.480194 0.159608 || C -0.424028 0.281641 0.135386 || C -4.701068 -0.156036 0.088040 || C -0.860857 2.707027 0.607100 || C -0.538938 3.470502 -0.672934 || C 3.301616 -0.341433 -0.005887 || C 3.891577 0.709996 -0.695000 || C 5.264180 0.873659 -0.619494 || C 5.499050 -0.914126 0.732610 || C 4.139572 -1.174593 0.723557 || H 0.245681 2.988227 -1.244312 || H -1.417600 3.547366 -1.304803 || H -0.211174 4.475016 -0.423964 || H -1.656217 3.205814 1.143423 || H -0.012917 2.680712 1.276699 || H -3.272192 1.934730 0.506110 || H -4.583264 -1.995086 -0.286814 || H -0.444625 -3.023710 -0.519652 || H 1.994671 -2.673777 -0.465814 || H 1.370826 1.450041 0.355023 || H 3.747954 -1.998408 1.290657 || H 6.162477 -1.544010 1.299657 || H 5.739496 1.677917 -1.154222 || H 3.305955 1.376888 -1.300114 ===================================================================== Ciprofloxacin Coordinates: Atom XYZ F -2.084336 -2.758619 -0.508253 || O 2.873875 -2.558603 -0.298863 || C 0.635471 0.239884 0.042568 || O 5.355782 -1.653882 0.028817 || C -1.681111 -0.477105 -0.087039 || C 3.388922 -0.304800 0.107903 || C 2.881661 0.940293 0.268605 || C 1.068270 -1.068136 -0.133941 || C 2.494448 -1.418300 -0.129566 || C 0.116055 -2.080653 -0.310259 || N -3.056383 -0.236634 -0.095113 || C -3.502174 1.126911 -0.333615 || C -4.985422 1.129285 -0.673065 || N -5.729814 0.507462 0.404002 || C -5.309821 -0.864485 0.621059 || C -3.830204 -0.892180 0.964280 || N 1.579177 1.257964 0.206011 || C -0.737643 0.518470 0.078024 || O 5.581102 0.489722 0.386829 || C 4.874217 -0.443828 0.189178 || C 1.168350 2.622288 0.447816 || C 0.559741 3.426791 -0.659238 || C 1.937304 3.746696 -0.170487 || C -1.205117 -1.785875 -0.296568 || H 0.446332 -3.088425 -0.473257 || H -1.066136 1.520323 0.244861 || H 0.783436 2.781312 1.440616 || H 0.479676 2.954879 -1.621796 || H -0.250094 4.089033 -0.409948 || H 2.757678 3.509766 -0.822566 || H 2.086551 4.624640 0.430951 || H 3.558627 1.749601 0.453453 || H -3.503401 -1.914456 1.072075 || H -3.670046 -0.378128 1.914079 || H -5.478299 -1.494949 -0.255199 || H -5.872639 -1.281062 1.449519 || H -5.126021 0.616256 -1.627762 || H -5.319356 2.155011 -0.790118 || H -2.944797 1.537757 -1.167100 || H -3.340784 1.764456 0.538967 || H 4.655582 -2.284744 -0.125165 || H -6.711885 0.555319 0.230172 ===================================================================== Enoxacin Coordinates: Atom XYZ F -1.944494 -2.809882 -0.071050 || O 3.034834 -2.369552 0.087864 || O 5.495903 1.072585 -0.133628 || O 5.503099 -1.114953 0.023395 || N 1.459326 1.373917 -0.197796 || N -0.687804 0.519264 -0.135966 || N -2.896118 -0.189020 -0.144994 || N -5.577197 0.653604 0.105442 || C 2.785337 1.174944 -0.163932 || C 3.411143 -0.025338 -0.073483 || C 2.612553 -1.252133 0.004643 || C 1.157328 -0.992593 -0.030090 || C 0.247668 -2.058382 0.005484 || C -1.078223 -1.801780 -0.032219 || C -1.549079 -0.469603 -0.085875 || C 0.615889 0.275267 -0.122815 || C 0.929835 2.744293 -0.243626 || C 0.622503 3.309866 1.137051 || C 4.890482 0.045648 -0.065624 || C -3.770262 -0.761653 0.885603 || C -5.216936 -0.714203 0.424811 || C -4.733641 1.195779 -0.941928 || C -3.278356 1.173605 -0.499705 || H 3.389711 2.059734 -0.217214 || H 0.613496 -3.067375 0.036784 || H 1.676139 3.348622 -0.743303 || H 0.044724 2.736978 -0.858995 || H 1.514435 3.336941 1.755727 || H 0.248107 4.324627 1.039323 || H -0.130217 2.715262 1.640098 || H -3.488478 -1.781195 1.087117 || H -3.669558 -0.186430 1.806800 || H -5.336512 -1.387626 -0.427724 || H -5.852954 -1.071583 1.227625 || H -4.824442 0.637343 -1.877611 || H -5.025021 2.222720 -1.136057 || H -2.648425 1.514529 -1.308127 || H -3.139489 1.848977 0.343640 || H -6.541325 0.717676 -0.146213 || H 6.434658 -0.951551 0.019965 ===================================================================== Nadifloxacin Coordinates: Atom XYZ F -1.639595 -2.776800 0.224526 || O 6.007207 0.587026 -0.196531 || O 5.797582 -1.579820 -0.007376 || O 3.309967 -2.530180 0.134519 || O -6.734433 0.422913 -0.107799 || N 1.996000 1.296128 -0.165459 || N -2.630019 -0.189058 -0.031896 || C 3.296162 1.000620 -0.160340 || C 3.817952 -0.250204 -0.077625 || C 2.930470 -1.381640 0.038942 || C 1.493159 -1.046291 0.030049 || C 0.566335 -2.083323 0.129869 || C -0.758414 -1.787465 0.115537 || C -1.239856 -0.480041 -0.012445 || C -0.328640 0.557264 -0.121717 || C 1.050621 0.269217 -0.081644 || C 1.592443 2.715476 -0.126243 || C 0.278808 2.870708 -0.879300 || C -0.811774 1.981281 -0.295629 || C 1.550518 3.232120 1.312340 || C 5.305573 -0.366547 -0.100557 || C -3.359667 -0.712497 -1.186660 || C -4.739053 -0.067239 -1.272670 || C -5.513705 -0.260109 0.020249 || C -4.696050 0.247901 1.203176 || C -3.318299 -0.406453 1.238794 || H 5.101067 -2.228602 0.065057 || H 3.973125 1.831334 -0.226306 || H 0.908507 -3.095713 0.220059 || H -1.147363 2.371251 0.661437 || H -0.027695 3.910920 -0.851962 || H 0.846150 2.675452 1.920309 || H 2.527916 3.150755 1.776334 || H 1.259650 4.278126 1.321097 || H -7.273452 0.272111 0.648357 || H -1.680008 1.986638 -0.938179 || H 0.444388 2.610479 -1.921170 || H 2.361548 3.255520 -0.664050 || H -3.461062 -1.797122 -1.138776 || H -2.791925 -0.481962 -2.081194 || H -5.295590 -0.497458 -2.099415 || H -4.639596 0.998029 -1.461018 || H -5.215016 0.041225 2.137557 || H -4.590257 1.325622 1.115525 || H -3.418629 -1.469698 1.463009 || H -2.723092 0.034151 2.030700 || H -5.706262 -1.325533 0.156123 ===================================================================== Fleroxacin Coordinates: Atom XYZ F -1.792117 -2.740508 0.592283 || F -0.832511 1.627401 -0.659164 || F 2.428229 3.375942 1.282020 || N 1.954312 1.141080 -0.515015 || N -2.741072 -0.280151 0.000405 || N -5.502454 0.272342 -0.206268 || C 5.206604 -0.619550 -0.155384 || C 3.721815 -0.445345 -0.147626 || C 2.795185 -1.506176 0.157403 || C 1.371350 -1.123290 0.087745 || C 0.978114 0.172922 -0.239321 || C 3.248251 0.786467 -0.446374 || C 1.672758 2.559602 -0.787992 || C 1.338743 3.355471 0.456508 || C -0.402956 0.418058 -0.296541 || C -1.367158 -0.522981 -0.005041 || C -0.899648 -1.806151 0.315599 || C 0.419806 -2.109616 0.356651 || C -3.523295 -0.864078 -1.084389 || C -4.974627 -1.001502 -0.654904 || C -4.715750 0.804595 0.888976 || C -3.268730 0.995020 0.461448 || C -6.910398 0.196870 0.115734 || O 5.655282 -1.812254 0.158969 || O 5.938257 0.271800 -0.433330 || O 3.128726 -2.634485 0.445926 || H 3.959819 1.561122 -0.652565 || H 0.884627 2.653695 -1.514639 || H 2.569868 2.971205 -1.227013 || H 1.103811 4.376745 0.182006 || H 0.512962 2.933564 1.010229 || H 0.749640 -3.097150 0.612890 || H -3.127528 -1.840767 -1.327734 || H -3.463318 -0.239793 -1.977717 || H -5.560278 -1.345414 -1.501373 || H -5.041640 -1.762151 0.129816 || H -4.752236 0.149951 1.766265 || H -5.124230 1.768232 1.176719 || H -3.228004 1.758438 -0.311789 || H -2.682886 1.333929 1.308033 || H -7.467565 -0.145069 -0.749591 || H -7.279801 1.180678 0.383883 || H -7.118739 -0.484793 0.947087 || H 4.939093 -2.413222 0.347922 ===================================================================== Lomefloxacin Coordinates: Atom XYZ F -1.745512 -2.622581 -0.236572 || F -0.777505 1.915950 -0.142546 || O 5.988207 0.532013 0.077894 || O 5.697061 -1.633586 0.096577 || O 3.172762 -2.496668 -0.009849 || N 2.011126 1.402465 -0.134993 || N -2.684791 -0.088018 -0.320092 || N -5.413348 0.494551 -0.307853 || C 3.297812 1.038637 -0.061471 || C 3.770275 -0.230218 -0.012984 || C 2.841275 -1.330711 -0.040745 || C 1.421025 -0.938176 -0.107547 || C 0.466634 -1.958535 -0.127933 || C -0.850157 -1.650820 -0.195253 || C -1.312909 -0.326467 -0.228740 || C -0.348367 0.656637 -0.178301 || C 1.032620 0.400668 -0.145027 || C -3.484910 -0.366745 0.869375 || C -4.935199 -0.632136 0.479008 || C -5.812514 -0.825225 1.708259 || C -4.629114 0.714536 -1.508899 || C -3.191581 1.019323 -1.118896 || C 1.740883 2.858126 -0.157923 || C 1.461054 3.437738 1.222421 || C 5.252671 -0.399508 0.057475 || H 4.977945 -2.260454 0.071025 || H 4.011699 1.839085 -0.044556 || H 0.793474 -2.979514 -0.108681 || H -3.445538 0.476156 1.562793 || H -3.083163 -1.236582 1.371403 || H -4.944169 -1.552711 -0.111390 || H -6.839877 -1.028097 1.417987 || H -5.808466 0.065282 2.328904 || H -5.466692 -1.666637 2.301739 || H -4.641093 -0.149201 -2.178187 || H -5.039618 1.563514 -2.045914 || H -2.581410 1.118690 -2.008963 || H -3.164753 1.961195 -0.576440 || H 0.936501 3.057858 -0.842961 || H 2.627668 3.314186 -0.575189 || H 1.286713 4.505767 1.134626 || H 2.308751 3.286694 1.883447 || H 0.585798 2.989479 1.674967 || H -6.378751 0.375149 -0.535874 ===================================================================== Sweidan Coordinates: Atom XYZ F -1.781016 5.589988 0.090389 || Cl -5.019937 -4.433503 -0.408050 || Cl 8.070155 -0.721333 0.638430 || F -5.377711 -1.543073 -0.598125 || O -2.552701 0.997349 1.625336 || O 0.429277 1.683589 -1.870790 || O 1.888038 1.042973 0.578381 || O 2.734184 -0.265826 -0.992810 || N -0.139515 -2.998533 -0.147352 || N -2.155740 3.064434 0.830780 || N -0.694470 3.404985 -0.957221 || C -1.469463 -2.622217 -0.178589 || C -1.800600 -1.262486 -0.218511 || C -0.769677 -0.237021 -0.210471 || C 0.556459 -0.719298 -0.294365 || C 0.798805 -2.061934 -0.265514 || C -2.474550 -3.603890 -0.221593 || C -3.780424 -3.235074 -0.340260 || C -4.115734 -1.879989 -0.436450 || C -3.160881 -0.925375 -0.382953 || C -1.082518 1.157022 -0.179338 || C -1.981913 1.672444 0.806412 || C -1.530612 3.930565 -0.016640 || C -0.372362 2.046666 -1.044882 || C -3.047745 3.566023 1.902339 || C -2.304474 3.824007 3.205551 || C -0.026284 4.277147 -1.949999 || C 1.331293 4.777984 -1.477461 || C 0.247468 -4.396151 -0.115313 || C 1.400212 -4.824001 0.737946 || C 0.005444 -5.206620 1.119249 || C 1.774064 0.156363 -0.192832 || C 3.921258 0.525839 -1.104880 || C 4.954249 0.206191 -0.037363 || C 5.447571 -1.239807 -0.075673 || C 6.508250 -1.561413 0.964707 || H 1.806427 -2.420720 -0.295633 || H -2.231255 -4.643323 -0.179540 || H -3.458001 0.095293 -0.480946 || H -3.514714 4.463568 1.540996 || H -3.801618 2.811069 2.046277 || H -3.007369 4.181941 3.953074 || H -1.537920 4.578559 3.074459 || H -1.849382 2.913105 3.577674 || H -0.688302 5.098795 -2.155183 || H 0.084596 3.683924 -2.842060 || H 1.775409 5.392663 -2.256100 || H 1.998761 3.948521 -1.275366 || H 1.235096 5.381384 -0.583341 || H 0.126269 -4.884662 -1.066077 || H 2.055455 -5.572594 0.331765 || H 1.887338 -4.087251 1.350082 || H -0.426272 -4.700829 1.963898 || H -0.311921 -6.225683 0.990822 || H 4.299054 0.298382 -2.092401 || H 3.641999 1.567603 -1.067472 || H 4.544643 0.438827 0.940823 || H 5.790399 0.880584 -0.196903 || H 5.831469 -1.483179 -1.062587 || H 4.615028 -1.915511 0.112479 || H 6.741959 -2.614908 0.972896 || H 6.205471 -1.256246 1.955706 ===================================================================== Hashimoto Coordinates: Atom XYZ F 1.694478 -3.026826 -0.098645 || O -6.036634 0.165534 -0.103316 || O -5.771053 -1.999238 -0.238878 || O -3.263542 -2.899599 -0.205283 || O 5.894251 -1.708113 0.011397 || N -2.045739 0.958818 0.089967 || N 2.614219 -0.400575 0.025742 || C -3.337531 0.635620 0.035395 || C -3.827037 -0.625993 -0.082184 || C -2.911785 -1.740869 -0.124412 || C -1.483921 -1.373528 -0.066290 || C -0.528183 -2.387658 -0.112651 || C 0.788133 -2.056605 -0.070890 || C 1.233238 -0.731229 -0.004486 || C 0.291959 0.284734 0.031959 || C -1.076671 -0.045459 0.023188 || C -1.672393 2.356487 0.382682 || C -0.381643 2.683590 -0.373584 || C 0.734655 1.732427 0.055268 || C -1.631212 2.587740 1.895169 || C -5.310437 -0.773904 -0.142263 || C 3.363366 -0.747614 -1.184756 || C 4.715456 -0.041270 -1.173559 || C 5.507844 -0.355500 0.088786 || C 4.658041 -0.083151 1.329580 || C 3.304125 -0.782733 1.257929 || C 0.007862 4.162512 -0.243075 || C 1.071986 4.612771 -1.245250 || H -5.057683 -2.633747 -0.254269 || H -4.035412 1.449440 0.093214 || H -0.840691 -3.411601 -0.176413 || H -1.420426 3.627267 2.117973 || H -2.592158 2.342570 2.335348 || H -0.879303 1.973149 2.377538 || H 2.017123 4.101960 -1.092257 || H 0.752342 4.426485 -2.267046 || H 1.258065 5.677599 -1.146272 || H 0.359522 4.365720 0.765294 || H -0.882158 4.772343 -0.386804 || H -2.466517 2.963169 -0.035085 || H 1.085331 1.992477 1.051472 || H 1.588901 1.838982 -0.595650 || H 2.692200 -0.478073 2.100161 || H 3.440232 -1.860653 1.322353 || H 3.510361 -1.820602 -1.275046 || H 2.789097 -0.418609 -2.044287 || H 4.562396 1.033484 -1.229481 || H 5.292653 -0.342767 -2.041572 || H 5.188039 -0.408043 2.223210 || H 4.506301 0.989813 1.418475 || H 6.423873 -1.940624 0.753131 || H 6.396828 0.271770 0.116996 || H -0.597850 2.491342 -1.423825 ===================================================================== Ofloxacin Coordinates: Atom XYZ F -1.622475 -2.792580 -0.318069 || O 3.358664 -2.517921 -0.233602 || O 5.827372 -1.528480 -0.081312 || O 6.000533 0.634115 0.178367 || O -0.737794 1.772578 0.306348 || N 1.982504 1.269302 0.197271 || N -2.630809 -0.319129 -0.046267 || N -5.403504 0.182400 0.136177 || C 5.315654 -0.328207 0.053881 || C 3.290184 1.005408 0.177825 || H 3.950808 1.846057 0.279368 || C 3.825000 -0.234434 0.042227 || C 2.953989 -1.382749 -0.103009 || C 0.580187 -2.111326 -0.200737 || H 0.915975 -3.122273 -0.322759 || C -0.744166 -1.811773 -0.185456 || C -1.243347 -0.506641 -0.029166 || C -0.309110 0.501179 0.123047 || C 1.067509 0.226322 0.071053 || C 1.511487 -1.078563 -0.076405 || C 1.495615 2.653258 0.271111 || H 2.193734 3.201923 0.892795 || C 0.156557 2.612272 0.988101 || H 0.286214 2.259320 2.007403 || H -0.297398 3.592085 1.009512 || C 1.416400 3.300938 -1.109556 || H 2.387214 3.289878 -1.593009 || H 1.097156 4.334285 -1.015048 || H 0.710080 2.780930 -1.746235 || C -6.813552 0.000340 -0.125924 || H -7.225737 0.901751 -0.566566 || H -7.339640 -0.188101 0.803762 || H -7.013908 -0.834458 -0.806144 || C -3.362672 -0.706667 1.151940 || H -3.301712 0.074975 1.912389 || H -2.928008 -1.609419 1.561221 || C -4.819613 -0.965301 0.803540 || H -4.879854 -1.863572 0.180218 || H -5.372600 -1.157954 1.717581 || C -4.660695 0.520516 -1.063071 || H -5.110023 1.399627 -1.514863 || H -4.697112 -0.289959 -1.799026 || C -3.211299 0.830035 -0.721859 || H -2.655465 1.020687 -1.632508 || H -3.175764 1.726613 -0.109239 || H 5.142015 -2.187159 -0.170157 ===================================================================== Pefloxacin Coordinates: Atom XYZ F -1.654441 -2.597373 0.265893 || O 5.787462 -1.380367 0.063716 || O 5.993328 0.775848 -0.223625 || O 3.301213 -2.333348 0.211022 || N 1.981101 1.477797 -0.287233 || N -2.635961 0.033729 -0.057743 || N -5.467192 -0.057848 -0.032131 || C 3.284196 1.180789 -0.254576 || C 3.804620 -0.061606 -0.092011 || C 2.918855 -1.191913 0.063433 || C 1.483166 -0.858008 0.028383 || C 0.549208 -1.888591 0.164902 || C -0.780288 -1.607120 0.135864 || C -1.257578 -0.301080 -0.025834 || C -0.332999 0.709029 -0.159578 || C 1.044196 0.452985 -0.138521 || C 1.585014 2.885224 -0.428089 || C 1.272289 3.562253 0.901911 || C 5.293668 -0.174531 -0.091625 || C -3.369643 -0.479146 -1.212707 || C -4.743246 0.169638 -1.266730 || C -4.730804 0.453993 1.106182 || C -3.357274 -0.191446 1.192898 || C -6.818753 0.451538 -0.086082 || H 5.092507 -2.028306 0.155145 || H 3.963601 2.003546 -0.369688 || H 0.894442 -2.896540 0.290920 || H -0.720531 1.699668 -0.275316 || H 0.745713 2.941367 -1.106830 || H 2.406835 3.391277 -0.915631 || H 0.457543 3.072686 1.422451 || H 0.990955 4.595783 0.725202 || H 2.142268 3.553691 1.550286 || H -3.484169 -1.561230 -1.171221 || H -2.817110 -0.229936 -2.112097 || H -4.628228 1.240360 -1.471234 || H -5.304943 -0.264462 -2.087632 || H -5.283593 0.227058 2.012149 || H -4.614758 1.542559 1.050592 || H -2.795898 0.262031 2.002643 || H -3.471552 -1.252411 1.409181 || H -7.343108 0.202185 0.829973 || H -7.352239 -0.006576 -0.911787 || H -6.857196 1.538739 -0.216208 ===================================================================== Sparfloxacin Coordinates: Atom XYZ F 0.755194 1.649238 0.672174 || F 1.527101 -2.703609 -0.828417 || O -5.987284 0.708602 0.773067 || O -5.825405 -1.459101 0.482385 || O -3.488981 -2.264393 -0.736046 || N -2.003038 1.341542 0.327182 || N -1.033049 -3.272811 -0.879053 || N 2.559852 -0.226543 0.082593 || N 5.298638 0.274531 0.201427 || C -3.303549 1.043426 0.475262 || C -3.863175 -0.164288 0.249706 || C -3.037150 -1.240140 -0.295469 || C -1.579873 -0.970515 -0.270694 || C -1.087524 0.306949 0.079068 || C 0.272575 0.496900 0.202975 || C 1.203165 -0.502238 -0.085334 || C 0.692376 -1.715027 -0.487700 || C -0.665816 -2.004993 -0.558673 || C 3.165486 0.723014 -0.844101 || C 4.407220 1.344847 -0.216524 || C 4.698083 -0.645566 1.155345 || C 3.472836 -1.279172 0.505300 || C 5.712630 -1.703474 1.568992 || C 5.120704 2.267563 -1.195718 || C -1.616052 2.739677 0.380994 || C -1.082630 3.398349 -0.845715 || C -2.450525 3.749693 -0.345694 || C -5.317197 -0.245095 0.515582 || H -3.932604 1.855243 0.779170 || H -1.984971 -3.437282 -1.109870 || H -0.335352 -3.878471 -1.237593 || H 2.451609 1.500668 -1.076934 || H 3.442548 0.223817 -1.775283 || H 4.071274 1.932284 0.642927 || H 4.357111 -0.114451 2.049049 || H 3.796099 -1.898006 -0.329071 || H 2.967702 -1.913288 1.223139 || H 5.279576 -2.394974 2.286078 || H 6.056265 -2.266014 0.706709 || H 6.578675 -1.243122 2.037471 || H 5.447034 1.719566 -2.074002 || H 5.997137 2.714396 -0.733732 || H 4.467561 3.076332 -1.511518 || H -1.190902 3.039291 1.319749 || H -1.027653 2.804897 -1.740776 || H -0.278930 4.100316 -0.719539 || H -2.601018 4.697322 0.139100 || H -3.290440 3.408662 -0.923045 || H 6.144604 0.655759 0.573956 || H -6.748938 -1.390968 0.674307 ===================================================================== Moxifloxacin Coordinates: Atom XYZ F 0.909380 -3.204150 -0.681094 || N -2.222742 1.232294 0.128371 || N 2.204088 -0.772196 -0.127535 || N 5.385892 0.705872 -1.195897 || O -6.284544 -1.276497 0.297900 || O -6.254485 0.874779 0.678887 || O -3.944063 -2.426480 -0.247640 || O 0.586121 1.355249 0.498189 || C -3.544104 1.048409 0.282382 || C -4.186882 -0.141878 0.225902 || C -3.435793 -1.336638 -0.088319 || C -1.978617 -1.145072 -0.172484 || C -1.171103 -2.262520 -0.375855 || C 0.178061 -2.128662 -0.405651 || C 0.827199 -0.908596 -0.152349 || C 0.006682 0.190708 0.105450 || C -1.392373 0.106810 0.005022 || C -5.666799 -0.124915 0.423543 || C -1.754148 2.590543 -0.095759 || C -1.176487 2.959501 -1.417555 || C -2.524103 3.482727 -1.022967 || C 0.847184 1.440839 1.883622 || C 2.884464 0.276596 -0.890494 || C 4.318970 -0.262026 -1.050999 || C 5.709930 1.498801 -0.021925 || C 6.043553 0.577923 1.145701 || C 4.875764 -0.367445 1.427379 || C 4.497856 -1.167040 0.174938 || C 3.130887 -1.839415 0.264533 || H -5.670046 -1.973705 0.079445 || H -4.124165 1.935518 0.439132 || H -1.626175 -3.220256 -0.536981 || H -1.320732 3.051962 0.770032 || H -1.152188 2.198128 -2.176354 || H -0.330171 3.621165 -1.418035 || H -2.620845 4.514585 -0.737153 || H -3.379708 3.083886 -1.536732 || H -0.077493 1.409035 2.452473 || H 1.339677 2.389322 2.049723 || H 1.493320 0.633746 2.206451 || H 2.870861 1.223091 -0.366516 || H 2.404722 0.430860 -1.853688 || H 4.341300 -0.893382 -1.934235 || H 4.901437 2.173316 0.275125 || H 6.565325 2.119894 -0.265959 || H 6.271084 1.170677 2.027924 || H 6.934053 0.004332 0.899857 || H 4.020728 0.213823 1.766410 || H 5.124311 -1.053136 2.233248 || H 5.272185 -1.902457 -0.018618 || H 3.093120 -2.688425 -0.406160 || H 2.898715 -2.193783 1.264369 || H 5.250541 1.279062 -2.001852 ===================================================================== Norfloxacin Coordinates: Atom XYZ F -1.946235 -2.722714 -0.054565 || N 1.603308 1.457021 -0.194477 || N -2.990263 -0.199010 -0.175307 || N -5.689126 0.548838 0.147362 || O 5.462998 -1.341451 0.027756 || O 5.631988 0.833358 -0.102547 || O 2.998638 -2.350252 0.061319 || C 2.914428 1.185434 -0.156853 || C 3.457909 -0.052629 -0.073029 || C 2.591164 -1.208974 -0.013354 || C 0.233035 -1.954547 -0.009448 || C -1.095717 -1.702832 -0.049990 || C -1.609248 -0.392876 -0.115002 || C -0.695313 0.641759 -0.155036 || C 0.687797 0.405359 -0.135446 || C 1.155969 -0.900459 -0.049626 || C 4.948894 -0.136857 -0.051648 || C 1.185113 2.863606 -0.244124 || C 0.848774 3.444911 1.125113 || C -3.474050 1.069752 -0.695964 || C -4.953246 0.954703 -1.033604 || C -5.231187 -0.734078 0.647505 || C -3.754977 -0.643551 0.994446 || H 4.777865 -2.006003 0.059868 || H 0.593957 -2.964153 0.031389 || H -1.065040 1.642739 -0.189282 || H 1.714227 3.410221 1.778592 || H 0.548084 4.482385 1.015620 || H 0.041444 2.905116 1.606137 || H 2.002787 3.415040 -0.687418 || H 0.352686 2.953338 -0.927778 || H 3.576391 2.028994 -0.199746 || H -3.620132 0.061811 1.816872 || H -3.398792 -1.610150 1.314260 || H -5.789776 -0.985935 1.542578 || H -5.371996 -1.538327 -0.078412 || H -5.316375 1.922328 -1.363834 || H -5.068794 0.249278 -1.860210 || H -3.341446 1.880823 0.024295 || H -2.920954 1.314083 -1.595196 || H -6.670515 0.529342 -0.035553 ===================================================================== Method RHF basis 6-31G(d) results ===================================================================== Cinoxacin Coordinates: Atom XYZ N -0.780786 1.409313 -0.297644 || N -1.990754 0.925238 -0.232770 || O -3.965278 -1.968041 0.123551 || O -4.549853 0.128051 -0.128146 || O -1.371884 -2.504436 0.193352 || O 3.744628 -1.632036 0.140112 || O 3.987760 0.609623 -0.125299 || C -3.699195 -0.687805 -0.030678 || C -2.229102 -0.323010 -0.074544 || C -1.158262 -1.315568 0.050260 || C 0.177914 -0.755018 -0.009584 || C 1.297132 -1.621713 0.108243 || C 2.519088 -1.060571 0.053161 || C 4.697497 -0.607683 0.016006 || C 2.679997 0.320786 -0.110327 || C 1.641537 1.183719 -0.225851 || C 0.341059 0.618003 -0.176861 || C -0.737686 2.869620 -0.441514 || C -0.602722 3.590044 0.894815 || H 5.302161 -0.770657 -0.863381 || H 5.307537 -0.562223 0.905117 || H 1.138146 -2.673783 0.235492 || H 1.817963 2.232192 -0.340266 || H 0.064705 3.126968 -1.118025 || H -1.665960 3.136031 -0.920375 || H 0.312100 3.321015 1.410846 || H -0.596277 4.662700 0.732123 || H -1.441490 3.349031 1.537202 || H -3.164635 -2.493250 0.186842 ===================================================================== Nalidixic Acid Coordinates: Atom XYZ C -1.102879 3.261222 0.897261 || C -0.735589 2.626931 -0.437861 || N -0.137831 1.290523 -0.286327 || C 1.197570 1.158033 -0.235552 || C 1.864680 -0.010587 -0.069122 || C 1.120869 -1.245964 0.073245 || C -0.336827 -1.084072 0.021991 || C -1.188691 -2.180638 0.145684 || C -2.547906 -1.997101 0.097186 || C -3.037890 -0.699451 -0.075363 || N -2.243082 0.346242 -0.193006 || C -0.934331 0.165427 -0.149581 || C -4.515408 -0.418842 -0.136607 || O 1.637221 -2.338112 0.224096 || C 3.355204 0.060456 -0.047721 || O 3.992486 -1.078651 0.112217 || O 3.936405 1.093939 -0.168325 || H -1.519429 4.249157 0.729540 || H -0.008638 3.233437 -0.960678 || H -1.603789 2.530449 -1.067951 || H 1.766733 2.060622 -0.340428 || H -0.753418 -3.153022 0.277642 || H -3.225315 -2.824168 0.190172 || H -5.100052 -1.323003 -0.025127 || H -4.764228 0.043485 -1.085295 || H -4.792329 0.275954 0.648341 || H 3.377248 -1.811456 0.193149 || H -1.841648 2.664651 1.416995 || H -0.230460 3.366648 1.533706 ===================================================================== Oxolinic Acid Coordinates: Atom XYZ N 0.748799 1.488747 -0.291166 || C 1.986796 0.975767 -0.233376 || C 2.280362 -0.335453 -0.069005 || C 1.207165 -1.296044 0.060808 || C -0.146162 -0.727975 0.001529 || C -1.240003 -1.619272 0.120249 || C -2.483485 -1.097851 0.065317 || C -2.685358 0.269569 -0.100771 || C -1.667217 1.160898 -0.217009 || C -0.351975 0.641581 -0.166222 || O -3.692095 -1.707986 0.167300 || C -4.668484 -0.726451 -0.066447 || O -4.004207 0.523025 -0.112373 || C 0.603141 2.943151 -0.430287 || C 0.384385 3.654878 0.900901 || O 4.584655 0.116820 -0.148264 || C 3.726510 -0.703553 -0.037269 || O 4.002182 -1.978773 0.120436 || O 1.390113 -2.492264 0.208524 || H 2.795494 1.672825 -0.329075 || H -1.049374 -2.665543 0.250542 || H -1.880167 2.202179 -0.334714 || H -5.154599 -0.905749 -1.015538 || H -5.383057 -0.720246 0.740923 || H 1.508824 3.303564 -0.896460 || H -0.197795 3.146818 -1.125737 || H 1.227672 3.493426 1.563105 || H -0.509399 3.305552 1.403460 || H 0.284620 4.722234 0.733419 || H 3.196966 -2.498326 0.192738 ===================================================================== Pipemidic Acid Coordinates: Atom XYZ N -0.794840 0.459334 -0.281399 || C -1.612738 -0.585202 -0.188243 || N -1.215043 -1.858479 -0.024493 || C 0.070629 -2.063974 0.059064 || C 1.028126 -1.052870 -0.016735 || C 0.498837 0.222327 -0.197626 || N 1.355716 1.295166 -0.300120 || C 2.687852 1.079463 -0.200973 || C 3.289803 -0.117166 -0.021604 || C 2.467133 -1.334598 0.085831 || C 4.768636 -0.064402 0.045127 || O 5.361584 -1.228277 0.218355 || O 5.393318 0.953486 -0.048915 || N -2.940126 -0.356019 -0.246020 || C -3.910213 -1.443516 -0.328725 || C -5.124322 -1.122597 0.530489 || N -5.675536 0.158883 0.131744 || C -4.712577 1.228092 0.308113 || C -3.487800 0.958081 -0.555041 || O 2.881373 -2.451453 0.241135 || C 0.848472 2.663803 -0.464506 || C 0.504863 3.327014 0.863279 || H 3.301236 1.954900 -0.279304 || H 1.616789 3.222955 -0.981632 || H -0.015706 2.619014 -1.106184 || H 0.146592 4.336545 0.688339 || H -0.269847 2.774424 1.379950 || H 1.375519 3.385778 1.508253 || H 0.399093 -3.078515 0.192982 || H -4.226029 -1.561626 -1.362639 || H -3.445690 -2.357040 -0.004107 || H -4.827950 -1.141127 1.582294 || H -5.874518 -1.891294 0.381862 || H -2.735071 1.706529 -0.381603 || H -3.774743 0.991280 -1.603683 || H -5.163158 2.164791 -0.001571 || H -4.393225 1.336648 1.347988 || H -6.514338 0.354433 0.640874 || H 6.299439 -1.066662 0.244896 ===================================================================== Piromidic Acid Coordinates: Atom XYZ O -5.070819 -1.277506 0.050047 || O -5.142124 0.900449 -0.183272 || O -2.652792 -2.401310 0.166706 || N 1.071202 0.494255 -0.137493 || N 1.476162 -1.841272 0.110543 || N -1.074908 1.333471 -0.245034 || N 3.189632 -0.340576 -0.046514 || C 1.875045 -0.560257 -0.025373 || C 0.191171 -2.044327 0.130634 || C -0.759836 -1.023709 0.016989 || C -2.189917 -1.280876 0.045768 || C -3.008664 -0.081547 -0.081386 || C -2.411143 1.121671 -0.213594 || C -0.225652 0.259798 -0.120905 || C -4.502495 -0.099338 -0.077362 || C -0.555993 2.704997 -0.359857 || C -0.278666 3.341764 0.995666 || C 4.186246 -1.398793 0.111587 || C 5.482432 -0.617455 0.329183 || C 5.258900 0.670249 -0.467493 || C 3.779784 0.980787 -0.231502 || H 0.472729 2.780764 1.536869 || H 0.085293 4.354677 0.856719 || H -1.179354 3.387341 1.598968 || H -1.297147 3.273660 -0.905018 || H 0.339787 2.667698 -0.956779 || H -3.026191 1.994859 -0.307051 || H -0.147430 -3.058713 0.239711 || H 3.932107 -2.043513 0.939622 || H 4.230905 -2.011355 -0.782949 || H 5.602393 -0.386995 1.383429 || H 6.355500 -1.172852 0.008941 || H 5.903992 1.483743 -0.158454 || H 5.433773 0.489370 -1.523640 || H 3.632890 1.588269 0.656405 || H 3.317035 1.494600 -1.062446 || H -4.412306 -1.973550 0.123181 ===================================================================== Rosoxacin Coordinates: Atom XYZ O -5.251349 -1.326228 -0.147366 || O -5.358275 0.819162 0.286109 || O -2.807218 -2.379111 -0.376563 || N -1.315807 1.332252 0.368167 || N 6.060624 0.086712 0.075199 || C -2.635474 1.093713 0.324926 || C -3.209711 -0.109099 0.082824 || C -2.372495 -1.264342 -0.155198 || C -0.923752 -0.996901 -0.109274 || C -0.032585 -2.052627 -0.319426 || C 1.322528 -1.855047 -0.284689 || C 1.830374 -0.572116 -0.042876 || C 0.962303 0.481427 0.163456 || C -0.423882 0.283599 0.139354 || C -4.701448 -0.155135 0.085104 || C -0.862291 2.708372 0.605780 || C -0.532230 3.461481 -0.678746 || C 3.302052 -0.341246 -0.005487 || C 3.888236 0.728141 -0.671645 || C 5.260713 0.891539 -0.599094 || C 5.504516 -0.930203 0.707731 || C 4.145450 -1.191380 0.699528 || H -1.658529 3.212334 1.134551 || H -0.018410 2.683747 1.279416 || H 0.252162 2.971425 -1.242830 || H -1.407402 3.535145 -1.314619 || H -0.201505 4.466769 -0.439740 || H 1.371770 1.450416 0.361207 || H 1.994552 -2.672951 -0.464629 || H -0.446640 -3.023011 -0.513562 || H -3.275592 1.935489 0.501306 || H -4.582312 -2.000654 -0.287821 || H 3.297618 1.408106 -1.256959 || H 5.733204 1.709097 -1.114621 || H 6.172151 -1.572279 1.254688 || H 3.756143 -2.028021 1.249012 ===================================================================== Ciprofloxacin Coordinates: Atom XYZ F -2.094127 -2.753907 -0.493797 || O 2.870410 -2.563971 -0.305118 || C 0.636952 0.243057 0.050310 || O 5.358469 -1.658416 0.015297 || C -1.680267 -0.471362 -0.077553 || C 3.391741 -0.307054 0.106211 || C 2.887705 0.938908 0.271389 || C 1.068378 -1.066600 -0.130985 || C 2.494644 -1.418929 -0.131487 || C 0.114474 -2.078179 -0.306292 || N -3.056880 -0.231457 -0.086766 || C -3.504553 1.129523 -0.334203 || C -4.984900 1.120613 -0.688585 || N -5.731364 0.503501 0.389784 || C -5.309813 -0.867368 0.609987 || C -3.833583 -0.884217 0.970866 || N 1.583751 1.258944 0.214258 || C -0.736057 0.523434 0.090253 || O 5.585526 0.489808 0.382376 || C 4.875739 -0.447072 0.182290 || C 1.176156 2.623915 0.454246 || C 0.555843 3.421745 -0.649594 || C 1.936725 3.744005 -0.180900 || C -1.207831 -1.780265 -0.292369 || H 0.442008 -3.086145 -0.469245 || H -1.063624 1.524560 0.265032 || H 0.802929 2.787495 1.450512 || H 0.461201 2.944111 -1.607932 || H -0.251189 4.085925 -0.395998 || H 2.750336 3.502271 -0.839828 || H 2.094728 4.626773 0.411407 || H 3.565051 1.747049 0.454972 || H -3.498921 -1.902360 1.085674 || H -3.688700 -0.365393 1.918843 || H -5.462754 -1.500013 -0.266535 || H -5.882025 -1.284860 1.430960 || H -5.112337 0.600900 -1.640473 || H -5.326280 2.142227 -0.815391 || H -2.938884 1.538540 -1.162266 || H -3.355938 1.771303 0.535751 || H 4.653431 -2.292545 -0.138869 || H -6.713802 0.544121 0.204689 ===================================================================== Enoxacin Coordinates: Atom XYZ F -1.949278 -2.808689 -0.058973 || O 3.038614 -2.371792 0.079013 || O 5.501779 1.072880 -0.128658 || O 5.503711 -1.120257 0.020835 || N 1.461934 1.377641 -0.196075 || N -0.686597 0.523636 -0.132519 || N -2.896261 -0.184698 -0.137799 || N -5.576877 0.647016 0.099781 || C 2.789954 1.178289 -0.162143 || C 3.413153 -0.023494 -0.074464 || C 2.614430 -1.250373 -0.000318 || C 1.159483 -0.990628 -0.032791 || C 0.249367 -2.055920 0.005526 || C -1.078538 -1.798571 -0.032451 || C -1.548718 -0.466415 -0.081318 || C 0.617761 0.279019 -0.122572 || C 0.929063 2.745642 -0.244770 || C 0.606022 3.303534 1.135632 || C 4.890964 0.043745 -0.064825 || C -3.774051 -0.764227 0.884656 || C -5.216201 -0.723206 0.407622 || C -4.731064 1.194860 -0.942802 || C -3.278839 1.178517 -0.487865 || H 3.393093 2.062793 -0.213643 || H 0.614519 -3.064314 0.038251 || H 1.677749 3.354051 -0.734189 || H 0.051017 2.737740 -0.868917 || H 1.490041 3.325149 1.764523 || H 0.233167 4.318652 1.042828 || H -0.152284 2.705880 1.625093 || H -3.484912 -1.780961 1.084813 || H -3.688274 -0.191949 1.807519 || H -5.320974 -1.390215 -0.450804 || H -5.860946 -1.089601 1.198750 || H -4.810655 0.640030 -1.880615 || H -5.028215 2.219971 -1.135494 || H -2.642558 1.525012 -1.288039 || H -3.151372 1.849744 0.358965 || H -6.540622 0.706682 -0.162352 || H 6.439779 -0.946904 0.018134 ===================================================================== Nadifloxacin Coordinates: Atom XYZ F -1.644140 -2.779949 0.226700 || O 6.007575 0.595004 -0.196580 || O 5.800668 -1.578633 -0.009562 || O 3.310135 -2.534583 0.132676 || O -6.727574 0.436372 -0.115183 || N 1.995491 1.297680 -0.164386 || N -2.630604 -0.192857 -0.029866 || C 3.297879 1.001749 -0.160130 || C 3.818857 -0.249337 -0.078569 || C 2.931354 -1.381554 0.037636 || C 1.493864 -1.046550 0.029441 || C 0.567231 -2.084553 0.129806 || C -0.759522 -1.789148 0.116976 || C -1.240024 -0.481521 -0.009846 || C -0.329870 0.557593 -0.118681 || C 1.049896 0.270395 -0.080115 || C 1.590191 2.716092 -0.128319 || C 0.273740 2.869933 -0.878666 || C -0.815788 1.981209 -0.289959 || C 1.549220 3.232751 1.310442 || C 5.305300 -0.364035 -0.101570 || C -3.358024 -0.720676 -1.183465 || C -4.734648 -0.068577 -1.273560 || C -5.514434 -0.257972 0.018171 || C -4.694599 0.247008 1.202392 || C -3.318775 -0.412943 1.239938 || H -7.271178 0.278865 0.644562 || H -5.711418 -1.322171 0.153893 || H -3.462919 -1.803304 -1.130912 || H -5.293010 -0.492381 -2.101833 || H -4.627706 0.995662 -1.458570 || H -5.216636 0.047110 2.136212 || H -4.583292 1.322924 1.111093 || H -3.421366 -1.475050 1.461326 || H -2.722190 0.024578 2.031486 || H -1.148006 2.372788 0.667033 || H -1.686043 1.986369 -0.929620 || H -0.031692 3.910254 -0.853162 || H 2.357151 3.256561 -0.667684 || H 3.973393 1.832189 -0.226774 || H 5.100783 -2.232269 0.062417 || H 0.909328 -3.096453 0.219096 || H -2.786687 -0.495576 -2.076162 || H 0.436400 2.607537 -1.919754 || H 0.851149 2.670498 1.919231 || H 2.527716 3.156982 1.771724 || H 1.251760 4.276199 1.323522 ===================================================================== Fleroxacin Coordinates: Atom XYZ F 1.827378 -2.755909 -0.482372 || F 0.828949 1.662788 0.576170 || F -2.544481 3.389399 -1.150358 || N -1.956378 1.128705 0.507837 || N 2.751021 -0.266438 0.001082 || N 5.509204 0.297882 0.148243 || C -5.195956 -0.633757 0.066167 || C -3.713101 -0.461491 0.106932 || C -2.777803 -1.533454 -0.126993 || C -1.356338 -1.144744 -0.040856 || C -0.972099 0.163878 0.253465 || C -3.249248 0.776094 0.399712 || C -1.682511 2.532419 0.850574 || C -1.421631 3.390304 -0.369212 || C 0.407286 0.425324 0.289031 || C 1.378195 -0.518816 0.027989 || C 0.922410 -1.817244 -0.245250 || C -0.396540 -2.132494 -0.277642 || C 3.547936 -0.805491 1.096805 || C 4.991754 -0.961632 0.646886 || C 4.706808 0.788948 -0.955143 || C 3.266618 0.993892 -0.509453 || C 6.912696 0.215914 -0.189054 || O -5.637670 -1.838802 -0.220057 || O -5.937714 0.272165 0.284908 || O -3.101552 -2.677562 -0.380482 || H -3.963692 1.554999 0.570620 || H -0.867085 2.593784 1.547917 || H -2.564364 2.905899 1.349287 || H -1.215045 4.408904 -0.066727 || H -0.598847 3.019321 -0.960642 || H -0.717685 -3.129265 -0.504997 || H 3.154064 -1.769729 1.384849 || H 3.504880 -0.146529 1.964362 || H 5.593561 -1.276071 1.492872 || H 5.042783 -1.748274 -0.110983 || H 4.728540 0.105243 -1.808522 || H 5.111422 1.740904 -1.282680 || H 3.239059 1.780686 0.239026 || H 2.664400 1.304684 -1.354135 || H 7.480844 -0.093073 0.680856 || H 7.273763 1.191387 -0.494271 || H 7.116645 -0.491378 -0.997754 || H -4.912153 -2.451341 -0.358854 ===================================================================== Lomefloxacin Coordinates: Atom XYZ F -1.760322 -2.611718 -0.251460 || F -0.771968 1.929663 -0.117685 || O 5.990947 0.522696 0.100682 || O 5.694722 -1.648625 0.100057 || O 3.165431 -2.507901 -0.029553 || N 2.017244 1.401200 -0.131955 || N -2.685522 -0.073803 -0.309987 || N -5.413668 0.494136 -0.296625 || C 3.304162 1.033088 -0.053589 || C 3.771251 -0.238164 -0.009244 || C 2.838809 -1.336119 -0.050941 || C 1.419725 -0.938674 -0.117422 || C 0.461140 -1.956005 -0.144005 || C -0.856495 -1.642571 -0.209797 || C -1.313467 -0.315795 -0.225604 || C -0.345641 0.664802 -0.167890 || C 1.034889 0.403185 -0.145466 || C -3.487464 -0.377849 0.870888 || C -4.932923 -0.648394 0.465449 || C -5.817780 -0.866943 1.686105 || C -4.625953 0.742638 -1.489929 || C -3.193228 1.050260 -1.082926 || C 1.747878 2.855114 -0.176067 || C 1.475459 3.451734 1.198595 || C 5.251335 -0.411420 0.068498 || H 4.970020 -2.277395 0.064801 || H 4.019489 1.830809 -0.031272 || H 0.783316 -2.977949 -0.131729 || H -3.459879 0.452218 1.578097 || H -3.080377 -1.251792 1.359142 || H -4.929255 -1.557066 -0.141773 || H -6.840520 -1.077503 1.387097 || H -5.828049 0.017124 2.314375 || H -5.468617 -1.709746 2.274497 || H -4.625285 -0.105328 -2.177716 || H -5.042041 1.598487 -2.010669 || H -2.576742 1.177443 -1.963989 || H -3.178304 1.976702 -0.516285 || H 0.938862 3.042337 -0.857724 || H 2.630397 3.306748 -0.605280 || H 1.308746 4.519769 1.103642 || H 2.322162 3.300116 1.859535 || H 0.598390 3.013565 1.655621 || H -6.377069 0.366552 -0.537522 ===================================================================== Sweidan Coordinates: Atom XYZ S -1.672233 5.625387 0.088557 || Cl -5.071726 -4.382742 -0.381931 || Cl 8.023048 -0.824340 0.679171 || F -5.406442 -1.490064 -0.562072 || O -2.567512 1.044827 1.603498 || O 0.467292 1.673866 -1.873567 || O 1.912762 1.021357 0.547976 || O 2.729549 -0.307795 -1.030131 || N -0.173299 -2.997941 -0.165856 || N -2.121477 3.102149 0.804998 || N -0.626991 3.415689 -0.957782 || C -1.500350 -2.606578 -0.178760 || C -1.817920 -1.241137 -0.210880 || C -0.774029 -0.223824 -0.215259 || C 0.547978 -0.724966 -0.317565 || C 0.774909 -2.070087 -0.295332 || C -2.514896 -3.578753 -0.215419 || C -3.820338 -3.198229 -0.320698 || C -4.143001 -1.839987 -0.409048 || C -3.176727 -0.892754 -0.363888 || C -1.065436 1.171591 -0.185804 || C -1.970971 1.706571 0.788026 || C -1.462185 3.958683 -0.026051 || C -0.331514 2.050890 -1.046378 || C -3.029264 3.615609 1.857126 || C -2.309413 3.852193 3.177207 || C 0.087678 4.274479 -1.929218 || C 1.447574 4.726707 -1.416393 || C 0.199379 -4.398741 -0.142889 || C 1.349790 -4.841085 0.705233 || C -0.044591 -5.211897 1.088489 || C 1.777498 0.132955 -0.225313 || C 3.926763 0.467444 -1.140648 || C 4.939423 0.161573 -0.048922 || C 5.391735 -1.298841 -0.029737 || C 6.441601 -1.607443 1.028266 || H 1.776145 -2.442520 -0.339958 || H -2.279338 -4.620186 -0.179508 || H -3.469213 0.128681 -0.455349 || H -3.472098 4.522309 1.490347 || H -3.798805 2.874128 1.978679 || H -3.018615 4.218384 3.913725 || H -1.526064 4.591701 3.066757 || H -1.879843 2.930659 3.551289 || H -0.543184 5.116833 -2.144566 || H 0.200751 3.684438 -2.821633 || H 1.942311 5.318720 -2.181013 || H 2.074161 3.873372 -1.187646 || H 1.345948 5.337427 -0.528601 || H 0.069772 -4.880776 -1.095664 || H 1.998270 -5.593846 0.295668 || H 1.847050 -4.110652 1.316990 || H -0.471057 -4.707516 1.936554 || H -0.371547 -6.227763 0.958060 || H 4.318021 0.210840 -2.114814 || H 3.658407 1.511718 -1.134070 || H 4.523935 0.438860 0.913607 || H 5.795854 0.805779 -0.221342 || H 5.771162 -1.591550 -1.004049 || H 4.540344 -1.942064 0.181524 || H 6.642902 -2.666274 1.080353 || H 6.139415 -1.259480 2.004729 ===================================================================== Hashimoto Coordinates: Atom XYZ F 1.698091 -3.031394 -0.094363 || O -6.036846 0.175498 -0.098806 || O -5.775329 -1.996108 -0.233273 || O -3.264298 -2.902962 -0.204103 || O 5.873327 -1.708058 0.200990 || N -2.044533 0.960977 0.089161 || N 2.614952 -0.405474 0.016144 || C -3.338748 0.637620 0.035896 || C -3.827998 -0.623968 -0.080720 || C -2.913138 -1.739935 -0.123119 || C -1.484908 -1.373322 -0.066321 || C -0.529833 -2.389023 -0.111192 || C 0.788604 -2.059027 -0.070233 || C 1.233565 -0.733620 -0.009434 || C 0.293727 0.284550 0.028788 || C -1.075625 -0.044144 0.022822 || C -1.668674 2.359188 0.374347 || C -0.375937 2.682468 -0.382104 || C 0.739710 1.731317 0.051152 || C -1.627000 2.594506 1.886271 || C -5.310455 -0.769633 -0.138263 || C 3.369506 -0.793985 -1.174890 || C 4.717035 -0.077758 -1.178513 || C 5.503218 -0.352510 0.103981 || C 4.647228 -0.039578 1.325081 || C 3.298343 -0.750312 1.264509 || C 0.015206 4.161888 -0.253240 || C 1.080504 4.607108 -1.257053 || H -4.034851 1.451663 0.092462 || H -0.842931 -3.412421 -0.171306 || H -2.461261 2.965538 -0.045415 || H -0.590737 2.488071 -1.431389 || H 1.089011 1.994251 1.046450 || H 1.595313 1.835310 -0.598465 || H -0.879455 1.976390 2.369263 || H -1.410940 3.632300 2.109684 || H -2.588636 2.355080 2.326606 || H 2.797930 -0.502517 -2.048695 || H 3.523159 -1.867789 -1.223710 || H 4.558435 0.992902 -1.272869 || H 5.295631 -0.393945 -2.044490 || H 6.395178 0.270676 0.122362 || H 4.485073 1.033314 1.374426 || H 5.181302 -0.340111 2.220108 || H 3.439654 -1.823149 1.360497 || H 2.677950 -0.423122 2.090887 || H -0.872471 4.773828 -0.397913 || H 0.367677 4.365856 0.753841 || H 2.023467 4.093474 -1.104342 || H 0.759991 4.420566 -2.277712 || H 1.270984 5.670746 -1.160260 || H -5.059042 -2.635796 -0.249608 || H 6.423007 -1.945037 -0.533319 ===================================================================== Ofloxacin Coordinates: Atom XYZ F -1.638751 -2.780971 -0.307081 || O 3.349487 -2.528680 -0.235376 || O 5.825784 -1.542554 -0.091682 || O 6.004989 0.625798 0.168024 || O -0.729802 1.786288 0.311963 || N 1.989088 1.270439 0.198196 || N -2.631410 -0.304227 -0.035534 || N -5.405617 0.169862 0.129922 || C 5.315409 -0.339249 0.045356 || C 3.297625 1.000937 0.174437 || H 3.960456 1.838728 0.273659 || C 3.826427 -0.241501 0.038600 || C 2.950745 -1.387166 -0.103960 || C 0.573045 -2.106845 -0.196503 || H 0.903766 -3.118920 -0.318596 || C -0.751713 -1.801965 -0.181286 || C -1.244704 -0.494702 -0.020675 || C -0.306389 0.510264 0.129666 || C 1.069501 0.230603 0.073055 || C 1.509443 -1.077379 -0.073824 || C 1.505993 2.655230 0.272824 || H 2.211089 3.204476 0.884940 || C 0.170078 2.618153 0.997170 || H 0.301926 2.259784 2.013139 || H -0.280469 3.598665 1.024639 || C 1.413543 3.295564 -1.110449 || H 2.377826 3.278637 -1.605355 || H 1.098395 4.329995 -1.021132 || H 0.698836 2.773320 -1.734242 || C -6.811325 -0.015736 -0.149857 || H -7.224727 0.893800 -0.570886 || H -7.343337 -0.229371 0.770332 || H -7.003052 -0.833042 -0.850962 || C -3.370168 -0.720115 1.147867 || H -3.329169 0.048082 1.921206 || H -2.928366 -1.623122 1.545915 || C -4.819475 -0.989692 0.774570 || H -4.859144 -1.872458 0.130269 || H -5.383325 -1.210350 1.674965 || C -4.654484 0.542096 -1.054137 || H -5.109236 1.426253 -1.489231 || H -4.672406 -0.248860 -1.809512 || C -3.212317 0.858322 -0.685990 || H -2.645561 1.080213 -1.581569 || H -3.194819 1.736303 -0.047967 || H 5.134569 -2.203631 -0.178604 ===================================================================== Pefloxacin Coordinates: Atom XYZ F -1.662217 -2.596110 0.266940 || O 5.788643 -1.383038 0.066430 || O 5.994767 0.779714 -0.219706 || O 3.298259 -2.338655 0.210053 || N 1.982631 1.479475 -0.290021 || N -2.636729 0.034210 -0.058776 || N -5.463498 -0.056118 -0.030412 || C 3.287401 1.180773 -0.254964 || C 3.805429 -0.062497 -0.092662 || C 2.918034 -1.192295 0.061722 || C 1.482389 -0.857106 0.026074 || C 0.548229 -1.888054 0.163752 || C -0.782831 -1.605682 0.135240 || C -1.258111 -0.299366 -0.027280 || C -0.334165 0.712358 -0.162360 || C 1.043394 0.455792 -0.141564 || C 1.586372 2.886081 -0.430328 || C 1.270367 3.556314 0.902751 || C 5.293074 -0.175332 -0.089214 || C -3.370511 -0.484705 -1.210027 || C -4.741479 0.170895 -1.266485 || C -4.726843 0.460829 1.105700 || C -3.355862 -0.191508 1.192191 || C -6.815705 0.450485 -0.084002 || H 5.089398 -2.035026 0.156858 || H 3.966659 2.002488 -0.368482 || H 0.892797 -2.895462 0.290416 || H -0.723008 1.702290 -0.279560 || H 0.749014 2.942982 -1.110193 || H 2.407950 3.394766 -0.914023 || H 0.457502 3.061194 1.419868 || H 0.985781 4.589678 0.734431 || H 2.139182 3.545681 1.551465 || H -3.489300 -1.564612 -1.161744 || H -2.815739 -0.243557 -2.109422 || H -4.621296 1.239002 -1.472882 || H -5.306640 -0.261445 -2.085269 || H -5.281425 0.239361 2.011317 || H -4.605587 1.547032 1.047266 || H -2.790612 0.258072 2.000493 || H -3.474093 -1.250952 1.406815 || H -7.337372 0.200839 0.832844 || H -7.348107 -0.011907 -0.907288 || H -6.860418 1.535548 -0.216389 ===================================================================== Sparfloxacin Coordinates: Atom XYZ F 0.766529 1.656664 0.646919 || F 1.527405 -2.727607 -0.789060 || O -5.987299 0.729027 0.761591 || O -5.861035 -1.430988 0.378417 || O -3.491919 -2.285430 -0.702370 || N -2.003204 1.339270 0.328005 || N -1.033927 -3.294399 -0.815649 || N 2.561509 -0.228539 0.079050 || N 5.296070 0.283765 0.180597 || C -3.306807 1.045579 0.463590 || C -3.868760 -0.161845 0.236801 || C -3.039956 -1.248811 -0.280019 || C -1.581732 -0.980587 -0.247592 || C -1.087151 0.302439 0.087868 || C 0.273987 0.491240 0.209703 || C 1.203617 -0.510791 -0.077339 || C 0.692616 -1.728955 -0.460827 || C -0.668314 -2.019648 -0.521560 || C 3.159630 0.709480 -0.862645 || C 4.397266 1.346451 -0.241670 || C 4.703713 -0.630542 1.145616 || C 3.479737 -1.274952 0.503145 || C 5.729048 -1.681567 1.553505 || C 5.108109 2.258960 -1.233638 || C -1.608829 2.733038 0.407450 || C -1.061939 3.409628 -0.801081 || C -2.429882 3.760398 -0.309359 || C -5.326563 -0.228902 0.474892 || H -3.934721 1.860516 0.757770 || H -1.985114 -3.456496 -1.055679 || H -0.338656 -3.891186 -1.197186 || H 2.440685 1.478302 -1.105123 || H 3.440013 0.200863 -1.786231 || H 4.056657 1.940582 0.610180 || H 4.363512 -0.099041 2.038148 || H 3.803146 -1.895327 -0.328515 || H 2.979360 -1.907619 1.224320 || H 5.306933 -2.380386 2.269077 || H 6.073429 -2.235963 0.687274 || H 6.593331 -1.216846 2.019647 || H 5.442522 1.696552 -2.098636 || H 5.979112 2.720510 -0.777160 || H 4.452405 3.057062 -1.568514 || H -1.190789 3.012184 1.355491 || H -0.999169 2.831484 -1.705540 || H -0.254168 4.103502 -0.656765 || H -2.581084 4.701045 0.188985 || H -3.267307 3.434864 -0.899280 || H 6.136843 0.678509 0.556496 || H -6.790195 -1.339856 0.564358 ===================================================================== Moxifloxacin Coordinates: Atom XYZ F 0.912620 -3.216202 -0.653137 || N -2.227376 1.230083 0.125288 || N 2.207195 -0.762027 -0.151414 || N 5.373581 0.800647 -1.142857 || O -6.286265 -1.288652 0.305756 || O -6.258961 0.871143 0.674295 || O -3.939599 -2.441487 -0.233288 || O 0.582326 1.366635 0.476266 || C -3.549876 1.042538 0.281962 || C -4.189594 -0.149497 0.227527 || C -3.435193 -1.344224 -0.080478 || C -1.979440 -1.148017 -0.166386 || C -1.167098 -2.264000 -0.361682 || C 0.183126 -2.128907 -0.399425 || C 0.831927 -0.902829 -0.166263 || C 0.006173 0.195145 0.090551 || C -1.393631 0.107175 0.000839 || C -5.668085 -0.133813 0.424788 || C -1.761273 2.590484 -0.083056 || C -1.182914 2.976227 -1.398210 || C -2.530450 3.490554 -1.002518 || C 0.865012 1.445869 1.856815 || C 2.876353 0.340633 -0.845713 || C 4.310229 -0.178589 -1.065989 || C 5.699026 1.503337 0.086101 || C 6.051589 0.494091 1.173232 || C 4.890389 -0.477038 1.391311 || C 4.504892 -1.176983 0.082674 || C 3.140739 -1.857885 0.128582 || H -5.666889 -1.990750 0.091718 || H -4.130365 1.927970 0.440253 || H -1.617707 -3.225317 -0.509828 || H -1.331498 3.041833 0.789604 || H -1.151415 2.223552 -2.165294 || H -0.337546 3.639228 -1.389647 || H -2.632322 4.519468 -0.707329 || H -3.384585 3.095565 -1.521886 || H -0.048084 1.394677 2.440272 || H 1.343423 2.401120 2.020136 || H 1.529674 0.648863 2.162404 || H 2.871372 1.244309 -0.253527 || H 2.379667 0.567439 -1.784654 || H 4.326459 -0.736409 -1.996992 || H 4.889953 2.145754 0.443837 || H 6.546936 2.148261 -0.116445 || H 6.288606 1.014156 2.097072 || H 6.939860 -0.052767 0.869503 || H 4.036176 0.069760 1.783386 || H 5.150199 -1.222171 2.138085 || H 5.280662 -1.890575 -0.174673 || H 3.095968 -2.637849 -0.619517 || H 2.919943 -2.306280 1.090972 || H 5.222697 1.438316 -1.898532 ===================================================================== Norfloxacin Coordinates: Atom XYZ F -1.956524 -2.716016 -0.040294 || N 1.607913 1.459120 -0.193532 || N -2.991493 -0.192483 -0.168721 || N -5.689863 0.544240 0.138855 || O 5.464636 -1.348753 0.022770 || O 5.635415 0.832476 -0.101976 || O 2.994428 -2.357619 0.054829 || C 2.920324 1.184020 -0.156328 || C 3.460171 -0.055828 -0.075455 || C 2.590754 -1.210802 -0.017844 || C 0.230968 -1.951697 -0.008275 || C -1.099171 -1.697014 -0.048189 || C -1.609237 -0.385997 -0.109385 || C -0.694188 0.648376 -0.150108 || C 0.688909 0.409477 -0.134456 || C 1.155615 -0.898981 -0.051583 || C 4.949616 -0.141742 -0.053640 || C 1.191080 2.865329 -0.242988 || C 0.852372 3.440520 1.128563 || C -3.477230 1.071801 -0.697677 || C -4.953872 0.943464 -1.044299 || C -5.230372 -0.736824 0.641973 || C -3.757225 -0.632998 1.000840 || H 4.774829 -2.016739 0.053688 || H 0.589147 -2.961516 0.033764 || H -1.063348 1.650015 -0.179882 || H 1.716125 3.401047 1.782864 || H 0.551702 4.478136 1.027055 || H 0.044874 2.898221 1.605300 || H 2.009027 3.418142 -0.682417 || H 0.360537 2.956513 -0.927617 || H 3.583162 2.025630 -0.197916 || H -3.635226 0.077029 1.819281 || H -3.393598 -1.593815 1.326963 || H -5.796518 -0.990277 1.531305 || H -5.357807 -1.543276 -0.082760 || H -5.324090 1.904739 -1.383508 || H -5.058469 0.231709 -1.865734 || H -3.355068 1.886387 0.018236 || H -2.917635 1.314629 -1.592605 || H -6.671732 0.515976 -0.051465 ===================================================================== Method RHF basis CC-pVDZ results ===================================================================== Cinoxacin Coordinates: Atom XYZ N -0.784019 1.409357 -0.295847 || N -1.992240 0.924052 -0.235150 || O -3.957719 -1.976872 0.116701 || O -4.547518 0.116043 -0.140654 || O -1.368878 -2.506652 0.195964 || O 3.752293 -1.622593 0.172030 || O 3.990307 0.617054 -0.104467 || C -3.697043 -0.696251 -0.038417 || C -2.227898 -0.326385 -0.076908 || C -1.156495 -1.318661 0.053034 || C 0.179888 -0.755397 -0.002014 || C 1.302273 -1.621106 0.120167 || C 2.525651 -1.057744 0.069100 || C 4.698236 -0.608228 -0.046705 || C 2.683871 0.326341 -0.097062 || C 1.641703 1.187651 -0.217076 || C 0.339701 0.619209 -0.170226 || C -0.742426 2.870362 -0.439685 || C -0.632649 3.596461 0.893384 || H 5.210239 -0.771504 -0.994146 || H 5.404544 -0.576008 0.777846 || H 1.141654 -2.678887 0.250908 || H 1.819318 2.241928 -0.332794 || H 0.074060 3.130557 -1.109234 || H -1.669474 3.133002 -0.938711 || H 0.285047 3.339681 1.424921 || H -0.637923 4.674830 0.723004 || H -1.481591 3.346200 1.530673 || H -3.148808 -2.487008 0.182377 ===================================================================== Nalidixic Acid Coordinates: Atom XYZ C -1.114360 3.266457 0.893035 || C -0.736907 2.629166 -0.435694 || N -0.139558 1.292774 -0.282747 || C 1.197273 1.160416 -0.233397 || C 1.867493 -0.008931 -0.067922 || C 1.124692 -1.246544 0.074695 || C -0.334709 -1.085332 0.023671 || C -1.186189 -2.184733 0.145124 || C -2.547812 -2.002246 0.095132 || C -3.039322 -0.702242 -0.076611 || N -2.245179 0.346353 -0.192190 || C -0.934527 0.165218 -0.147235 || C -4.516439 -0.424768 -0.137840 || O 1.641095 -2.337043 0.224730 || C 3.359178 0.062156 -0.048216 || O 3.993971 -1.077713 0.111041 || O 3.939976 1.093499 -0.169345 || H -1.533332 4.259118 0.715292 || H -0.001704 3.238604 -0.957995 || H -1.606277 2.531894 -1.076225 || H 1.772570 2.067474 -0.339352 || H -0.745263 -3.162038 0.276770 || H -3.228361 -2.835295 0.186461 || H -5.102869 -1.337415 -0.046610 || H -4.761784 0.061310 -1.082868 || H -4.797312 0.257894 0.665285 || H 3.369654 -1.801216 0.191238 || H -1.861274 2.667351 1.412844 || H -0.241446 3.376784 1.539868 ===================================================================== Oxolinic Acid Coordinates: Atom XYZ N 0.749484 1.490957 -0.289878 || C 1.988007 0.975822 -0.234118 || C 2.281759 -0.337552 -0.069725 || C 1.207185 -1.298408 0.063672 || C -0.146780 -0.728094 0.005452 || C -1.243085 -1.619752 0.125031 || C -2.488816 -1.098047 0.070794 || C -2.689765 0.271749 -0.097721 || C -1.668664 1.162961 -0.215447 || C -0.351327 0.642870 -0.163489 || O -3.697861 -1.705131 0.175490 || C -4.670007 -0.726204 -0.084419 || O -4.007515 0.525061 -0.108929 || C 0.607109 2.945710 -0.427256 || C 0.399458 3.663359 0.900363 || O 4.587265 0.106833 -0.154923 || C 3.728209 -0.709323 -0.041123 || O 3.998193 -1.985000 0.117231 || O 1.389017 -2.493265 0.212468 || H 2.804624 1.674102 -0.332579 || H -1.049304 -2.671662 0.257292 || H -1.883673 2.209837 -0.335153 || H -5.133058 -0.906070 -1.054782 || H -5.413651 -0.723615 0.707016 || H 1.516708 3.303133 -0.904215 || H -0.201754 3.153106 -1.123478 || H 1.248047 3.495603 1.565708 || H -0.502380 3.323716 1.410141 || H 0.309927 4.737370 0.725487 || H 3.185638 -2.490738 0.190951 ===================================================================== Pipemidic Acid Coordinates: Atom XYZ N -0.794102 0.464363 -0.251399 || C -1.610449 -0.582296 -0.151739 || N -1.215410 -1.858297 0.007340 || C 0.072347 -2.063724 0.080394 || C 1.031823 -1.052382 -0.002122 || C 0.501849 0.225096 -0.177771 || N 1.359175 1.298573 -0.287263 || C 2.692888 1.079263 -0.202530 || C 3.296809 -0.120003 -0.029615 || C 2.472983 -1.337247 0.086792 || C 4.778483 -0.068547 0.020338 || O 5.369192 -1.233165 0.187164 || O 5.401382 0.947269 -0.081195 || N -2.941589 -0.351663 -0.196844 || C -3.902571 -1.445505 -0.308575 || C -5.156249 -1.122588 0.487496 || N -5.697602 0.151085 0.053169 || C -4.747857 1.224434 0.268717 || C -3.481680 0.959947 -0.531101 || O 2.886320 -2.453236 0.238214 || C 0.854576 2.668756 -0.446681 || C 0.519120 3.335986 0.879057 || H 3.314645 1.956878 -0.287874 || H 1.626988 3.228194 -0.971938 || H -0.018067 2.626445 -1.089135 || H 0.159039 4.351301 0.698978 || H -0.258476 2.783217 1.405910 || H 1.398799 3.397315 1.523398 || H 0.406060 -3.084531 0.211415 || H -4.171408 -1.584904 -1.361294 || H -3.445895 -2.357134 0.052557 || H -4.907364 -1.130599 1.559640 || H -5.895939 -1.905057 0.311400 || H -2.738879 1.717340 -0.316928 || H -3.716155 0.997493 -1.600687 || H -5.186804 2.165161 -0.067934 || H -4.477041 1.340835 1.329478 || H -6.555919 0.345992 0.535900 || H 6.305525 -1.070460 0.202667 ===================================================================== Piromidic Acid Coordinates: Atom XYZ O -5.070452 -1.281778 0.047297 || O -5.147849 0.894432 -0.187051 || O -2.654416 -2.401251 0.167648 || N 1.072141 0.497560 -0.135391 || N 1.478349 -1.843376 0.112553 || N -1.075962 1.337292 -0.241601 || N 3.191616 -0.340832 -0.046786 || C 1.874277 -0.560052 -0.023856 || C 0.191641 -2.044933 0.132779 || C -0.760842 -1.023144 0.019707 || C -2.192642 -1.281880 0.047289 || C -3.012042 -0.081706 -0.081051 || C -2.413141 1.123435 -0.212313 || C -0.226496 0.262014 -0.117971 || C -4.506856 -0.101995 -0.079707 || C -0.559410 2.709647 -0.356480 || C -0.274014 3.349453 0.993856 || C 4.188613 -1.399535 0.109647 || C 5.483528 -0.619046 0.328768 || C 5.261725 0.664636 -0.472510 || C 3.785340 0.979302 -0.232513 || H 0.485208 2.786549 1.536209 || H 0.091930 4.367736 0.846285 || H -1.176820 3.398657 1.606302 || H -1.309390 3.280172 -0.901504 || H 0.338321 2.673771 -0.963371 || H -3.036126 1.999600 -0.307333 || H -0.152374 -3.065067 0.242485 || H 3.933946 -2.052833 0.939665 || H 4.235566 -2.015554 -0.791591 || H 5.598827 -0.382129 1.389688 || H 6.363827 -1.179824 0.015265 || H 5.914606 1.483885 -0.171799 || H 5.431860 0.475253 -1.535494 || H 3.643254 1.592180 0.661624 || H 3.319888 1.501176 -1.065747 || H -4.401874 -1.966481 0.120853 ===================================================================== Rosoxacin Coordinates: Atom XYZ O -5.252005 -1.331389 -0.145501 || O -5.363619 0.811742 0.290750 || O -2.808819 -2.380330 -0.379929 || N -1.316945 1.333970 0.366987 || N 6.072526 0.086885 0.077635 || C -2.637732 1.093642 0.325261 || C -3.213354 -0.110795 0.082744 || C -2.375554 -1.266872 -0.158067 || C -0.925412 -0.997620 -0.112912 || C -0.032470 -2.054576 -0.323311 || C 1.325082 -1.857350 -0.287369 || C 1.833288 -0.572072 -0.044858 || C 0.963241 0.482720 0.160859 || C -0.425556 0.284602 0.136785 || C -4.706254 -0.159259 0.087590 || C -0.866679 2.711143 0.605364 || C -0.550231 3.475639 -0.673561 || C 3.306417 -0.341050 -0.006056 || C 3.897714 0.718650 -0.687573 || C 5.272896 0.881086 -0.612356 || C 5.510449 -0.919752 0.724300 || C 4.148781 -1.181637 0.715677 || H 0.241881 2.995624 -1.248752 || H -1.434231 3.546579 -1.309532 || H -0.227017 4.488234 -0.424353 || H -1.666038 3.210183 1.148206 || H -0.012673 2.687089 1.277616 || H -3.284889 1.938379 0.504742 || H -4.573915 -1.994858 -0.286124 || H -0.450781 -3.030074 -0.518837 || H 2.000248 -2.681056 -0.466978 || H 1.374233 1.457876 0.358474 || H 3.756299 -2.015376 1.279950 || H 6.178473 -1.559058 1.288390 || H 5.749389 1.695842 -1.143893 || H 3.307737 1.395468 -1.288926 ===================================================================== Ciprofloxacin Coordinates: Atom XYZ F -2.096318 -2.758117 -0.503244 || O 2.870350 -2.566835 -0.297016 || C 0.637313 0.244160 0.044336 || O 5.356762 -1.663490 0.023603 || C -1.683793 -0.473085 -0.088233 || C 3.393424 -0.308556 0.107363 || C 2.888404 0.939827 0.267738 || C 1.068638 -1.067759 -0.131861 || C 2.495845 -1.422321 -0.128238 || C 0.113528 -2.080781 -0.308275 || N -3.061372 -0.234118 -0.096057 || C -3.509435 1.128491 -0.336316 || C -4.992146 1.125185 -0.675582 || N -5.732724 0.508999 0.407026 || C -5.311559 -0.862993 0.619335 || C -3.833243 -0.888284 0.965261 || N 1.583536 1.261662 0.207627 || C -0.738344 0.523780 0.080103 || O 5.588414 0.483789 0.384991 || C 4.878338 -0.450644 0.186569 || C 1.174243 2.626369 0.448773 || C 0.570858 3.432563 -0.661220 || C 1.947062 3.751538 -0.166199 || C -1.211006 -1.784551 -0.298901 || H 0.446236 -3.094232 -0.469325 || H -1.069499 1.530914 0.250234 || H 0.782640 2.786792 1.446220 || H 0.493507 2.957804 -1.630240 || H -0.244517 4.099735 -0.414002 || H 2.776475 3.513677 -0.817689 || H 2.094739 4.634213 0.440643 || H 3.574263 1.750281 0.450301 || H -3.501921 -1.915330 1.075200 || H -3.675711 -0.370394 1.920476 || H -5.475708 -1.498127 -0.262810 || H -5.878563 -1.286412 1.449749 || H -5.130253 0.605421 -1.634648 || H -5.330332 2.155191 -0.799998 || H -2.948233 1.542096 -1.173833 || H -3.350689 1.772428 0.539593 || H 4.643277 -2.286647 -0.128636 || H -6.717876 0.544499 0.217236 ===================================================================== Enoxacin Coordinates: Atom XYZ F -1.949580 -2.813590 -0.067621 || O 3.040825 -2.371518 0.083191 || O 5.504136 1.073695 -0.125805 || O 5.506736 -1.118228 0.025267 || N 1.461387 1.379600 -0.196026 || N -0.688277 0.523790 -0.138154 || N -2.898419 -0.188838 -0.145185 || N -5.577716 0.651340 0.112770 || C 2.790612 1.179624 -0.160732 || C 3.416062 -0.023312 -0.071640 || C 2.617169 -1.251678 0.002612 || C 1.161048 -0.991611 -0.032609 || C 0.250605 -2.059197 0.004000 || C -1.079173 -1.803318 -0.038060 || C -1.548924 -0.469299 -0.089301 || C 0.617933 0.279146 -0.123739 || C 0.930273 2.748242 -0.245612 || C 0.597929 3.309429 1.129215 || C 4.896073 0.045441 -0.061442 || C -3.771275 -0.766138 0.883386 || C -5.216226 -0.718670 0.419678 || C -4.737080 1.194266 -0.936325 || C -3.282208 1.174427 -0.494934 || H 3.400915 2.067791 -0.212726 || H 0.620830 -3.072727 0.037858 || H 1.688083 3.358623 -0.733923 || H 0.051166 2.742117 -0.880561 || H 1.483203 3.334991 1.768247 || H 0.222563 4.330067 1.027543 || H -0.168181 2.709358 1.619139 || H -3.485213 -1.791258 1.082704 || H -3.674612 -0.191527 1.812680 || H -5.330717 -1.392285 -0.442095 || H -5.857234 -1.087325 1.221991 || H -4.825749 0.635096 -1.879642 || H -5.031697 2.226673 -1.131584 || H -2.648002 1.521689 -1.305482 || H -3.145325 1.852430 0.354694 || H -6.543843 0.703896 -0.154847 || H 6.440735 -0.942242 0.022561 ===================================================================== Nadifloxacin Coordinates: Atom XYZ F -1.651970 -2.775339 0.229931 || O 6.014066 0.581976 -0.198300 || O 5.798737 -1.589170 -0.009486 || O 3.307490 -2.537852 0.134958 || O -6.734575 0.423833 -0.114268 || N 1.999379 1.299472 -0.165961 || N -2.633154 -0.183043 -0.032855 || C 3.302543 1.000322 -0.161086 || C 3.822218 -0.253377 -0.078343 || C 2.931842 -1.385606 0.039003 || C 1.493688 -1.046618 0.030792 || C 0.563254 -2.083903 0.132013 || C -0.765166 -1.787094 0.118773 || C -1.242518 -0.476544 -0.011064 || C -0.328709 0.562266 -0.120375 || C 1.052557 0.272524 -0.081037 || C 1.596016 2.718862 -0.127227 || C 0.279849 2.874342 -0.877431 || C -0.810989 1.986717 -0.292871 || C 1.560627 3.237702 1.309703 || C 5.309592 -0.372820 -0.102181 || C -3.361807 -0.717368 -1.184070 || C -4.741145 -0.075773 -1.273186 || C -5.517908 -0.261857 0.019572 || C -4.699499 0.249895 1.200303 || C -3.320489 -0.398583 1.239346 || H 5.089192 -2.230345 0.062900 || H 3.986856 1.832569 -0.228768 || H 0.907929 -3.101487 0.223344 || H -1.148083 2.378711 0.669875 || H -0.026115 3.920971 -0.853075 || H 0.854863 2.679747 1.925999 || H 2.545390 3.155629 1.772487 || H 1.269855 4.290109 1.318819 || H -7.270020 0.268607 0.649310 || H -1.685908 1.993755 -0.936554 || H 0.445418 2.610834 -1.924941 || H 2.367411 3.260499 -0.672275 || H -3.461291 -1.807888 -1.129615 || H -2.790523 -0.490962 -2.084787 || H -5.300853 -0.510435 -2.103509 || H -4.643253 0.995150 -1.466780 || H -5.221492 0.046586 2.140825 || H -4.597526 1.333928 1.107485 || H -3.416648 -1.466932 1.470496 || H -2.722856 0.049708 2.033420 || H -5.707674 -1.334530 0.160639 ===================================================================== Fleroxacin Coordinates: Atom XYZ F 1.823209 -2.762253 -0.499036 || F 0.834227 1.658175 0.569546 || F -2.530455 3.408596 -1.157539 || N -1.954728 1.131527 0.504919 || N 2.752886 -0.277103 -0.013869 || N 5.508152 0.300065 0.163166 || C -5.202016 -0.631407 0.079155 || C -3.717738 -0.459739 0.113957 || C -2.783950 -1.533444 -0.127499 || C -1.360257 -1.145166 -0.047269 || C -0.972810 0.163899 0.247233 || C -3.249515 0.779226 0.402667 || C -1.680264 2.535740 0.845662 || C -1.412364 3.397046 -0.367738 || C 0.408797 0.423068 0.279863 || C 1.377261 -0.524539 0.013515 || C 0.919492 -1.823881 -0.259536 || C -0.401943 -2.136027 -0.287688 || C 3.540299 -0.809137 1.092999 || C 4.989339 -0.958689 0.662641 || C 4.716132 0.781150 -0.952238 || C 3.270994 0.982390 -0.526131 || C 6.915957 0.222177 -0.156648 || O -5.642934 -1.836511 -0.205027 || O -5.941451 0.273102 0.300262 || O -3.109002 -2.675366 -0.381084 || H -3.969163 1.561795 0.579168 || H -0.861562 2.599472 1.550230 || H -2.569412 2.910437 1.345495 || H -1.201929 4.419296 -0.053584 || H -0.582180 3.025147 -0.962020 || H -0.730628 -3.137175 -0.515187 || H 3.146786 -1.781342 1.380483 || H 3.482663 -0.144530 1.964890 || H 5.584010 -1.269492 1.523375 || H 5.053716 -1.755105 -0.095091 || H 4.750918 0.087887 -1.807429 || H 5.121092 1.738865 -1.284226 || H 3.232286 1.779773 0.221280 || H 2.674851 1.288114 -1.385535 || H 7.479952 -0.081444 0.726439 || H 7.280587 1.202876 -0.465595 || H 7.134562 -0.493768 -0.964136 || H -4.910937 -2.438710 -0.345697 ===================================================================== Lomefloxacin Coordinates: Atom XYZ F -1.756119 -2.621556 -0.251453 || F -0.779419 1.924156 -0.129637 || O 5.994367 0.529201 0.093912 || O 5.699026 -1.640752 0.102440 || O 3.172373 -2.503838 -0.018352 || N 2.014540 1.405155 -0.131330 || N -2.687628 -0.087817 -0.321441 || N -5.414058 0.498527 -0.293092 || C 3.303385 1.038997 -0.054207 || C 3.774996 -0.232721 -0.008272 || C 2.844282 -1.334262 -0.044320 || C 1.422928 -0.938983 -0.112549 || C 0.466290 -1.960615 -0.139110 || C -0.853829 -1.651796 -0.210160 || C -1.312902 -0.324398 -0.233389 || C -0.348074 0.661350 -0.173130 || C 1.034789 0.403275 -0.145167 || C -3.482771 -0.375243 0.868577 || C -4.933355 -0.637974 0.478508 || C -5.810075 -0.843053 1.705601 || C -4.633489 0.725830 -1.494981 || C -3.196385 1.028878 -1.105619 || C 1.742976 2.858882 -0.170296 || C 1.455482 3.453462 1.200175 || C 5.256612 -0.403963 0.067118 || H 4.967748 -2.260061 0.070862 || H 4.023923 1.841505 -0.034607 || H 0.796357 -2.986675 -0.122338 || H -3.442281 0.465079 1.574783 || H -3.076598 -1.254549 1.363348 || H -4.939234 -1.559314 -0.123408 || H -6.839907 -1.060194 1.411640 || H -5.819435 0.054165 2.327431 || H -5.454175 -1.683710 2.305126 || H -4.644157 -0.136508 -2.176723 || H -5.047766 1.582935 -2.028763 || H -2.583383 1.141596 -1.999453 || H -3.171396 1.969840 -0.549114 || H 0.936540 3.049426 -0.865850 || H 2.635758 3.314148 -0.591849 || H 1.287797 4.527793 1.100449 || H 2.300881 3.302478 1.874289 || H 0.567919 3.012526 1.650827 || H -6.380010 0.362185 -0.532475 ===================================================================== Sweidan Coordinates: Atom XYZ S -1.562987 5.651167 0.084490 || Cl -5.157507 -4.306506 -0.336168 || Cl 8.002493 -0.904256 0.730948 || F -5.445921 -1.402838 -0.485970 || O -2.532874 1.091215 1.616115 || O 0.473316 1.655552 -1.898722 || O 1.926788 0.989933 0.506896 || O 2.727996 -0.376947 -1.044905 || N -0.226553 -3.006127 -0.199949 || N -2.054961 3.138317 0.812780 || N -0.573030 3.420472 -0.973251 || C -1.547016 -2.590464 -0.185370 || C -1.842837 -1.218361 -0.202087 || C -0.781572 -0.217045 -0.220464 || C 0.532754 -0.740731 -0.343420 || C 0.735950 -2.091858 -0.335279 || C -2.580760 -3.545547 -0.211551 || C -3.882737 -3.140295 -0.289016 || C -4.186686 -1.775288 -0.361237 || C -3.200582 -0.846125 -0.323957 || C -1.046892 1.184268 -0.189236 || C -1.932583 1.739846 0.795260 || C -1.387416 3.979859 -0.030244 || C -0.306862 2.049217 -1.064446 || C -2.942473 3.675581 1.870534 || C -2.211370 3.910353 3.182968 || C 0.139507 4.267357 -1.956829 || C 1.510190 4.709389 -1.468769 || C 0.120300 -4.414143 -0.200094 || C 1.290092 -4.887962 0.606433 || C -0.101548 -5.235007 1.032764 || C 1.779071 0.094269 -0.251957 || C 3.939551 0.377606 -1.160926 || C 4.938757 0.088031 -0.054577 || C 5.367898 -1.375537 0.020773 || C 6.404306 -1.666003 1.093549 || H 1.737536 -2.479595 -0.398799 || H -2.365020 -4.597808 -0.187826 || H -3.478353 0.187092 -0.403547 || H -3.372919 4.593710 1.496228 || H -3.728835 2.943577 2.005335 || H -2.915733 4.298199 3.923189 || H -1.411096 4.640104 3.060436 || H -1.793992 2.978716 3.566390 || H -0.490779 5.120758 -2.166743 || H 0.235100 3.667435 -2.853400 || H 1.998119 5.297810 -2.250105 || H 2.138033 3.846606 -1.245661 || H 1.427342 5.329044 -0.576631 || H -0.049432 -4.889273 -1.158088 || H 1.911154 -5.654475 0.163923 || H 1.825676 -4.170217 1.212509 || H -0.491413 -4.725626 1.903937 || H -0.455092 -6.249047 0.902148 || H 4.337696 0.089616 -2.131440 || H 3.686450 1.433114 -1.182919 || H 4.521473 0.408703 0.901759 || H 5.812554 0.715210 -0.245049 || H 5.751424 -1.712131 -0.945953 || H 4.500035 -2.002537 0.250282 || H 6.601497 -2.731054 1.176002 || H 6.102679 -1.283241 2.065589 ===================================================================== Hashimoto Coordinates: Atom XYZ F 1.717129 -3.017992 -0.095656 || O -6.041524 0.147075 -0.103471 || O -5.764307 -2.020879 -0.241487 || O -3.250281 -2.912799 -0.207629 || O 5.861603 -1.728749 0.009462 || N -2.049633 0.959887 0.090735 || N 2.620678 -0.385072 0.026671 || C -3.343432 0.629166 0.035226 || C -3.827210 -0.636497 -0.082812 || C -2.905950 -1.749524 -0.125340 || C -1.478452 -1.374545 -0.065730 || C -0.516409 -2.386520 -0.111762 || C 0.802505 -2.051116 -0.068541 || C 1.239842 -0.721360 -0.001658 || C 0.293441 0.293534 0.036654 || C -1.076349 -0.041900 0.025486 || C -1.681676 2.359608 0.380429 || C -0.386561 2.688989 -0.370001 || C 0.731006 1.742395 0.065386 || C -1.651924 2.598197 1.890962 || C -5.309933 -0.791455 -0.143501 || C 3.367351 -0.738090 -1.184609 || C 4.722982 -0.040204 -1.174597 || C 5.511700 -0.366910 0.086805 || C 4.666635 -0.076103 1.326447 || C 3.311119 -0.770757 1.258279 || C -0.003984 4.170061 -0.246724 || C 1.057097 4.622603 -1.249064 || H -5.036517 -2.645573 -0.256935 || H -4.050994 1.442609 0.091103 || H -0.828654 -3.416561 -0.176336 || H -1.442501 3.644727 2.112571 || H -2.621436 2.353356 2.327745 || H -0.899698 1.982590 2.385459 || H 2.008889 4.110013 -1.098466 || H 0.734598 4.436081 -2.276517 || H 1.243609 5.693484 -1.148816 || H 0.347255 4.381849 0.766964 || H -0.902419 4.777755 -0.393498 || H -2.479072 2.964839 -0.048433 || H 1.076356 2.003873 1.069666 || H 1.595520 1.853489 -0.581137 || H 2.697064 -0.464287 2.105983 || H 3.447284 -1.854724 1.321802 || H 3.511535 -1.817584 -1.273646 || H 2.789896 -0.406373 -2.048518 || H 4.578431 1.041778 -1.230521 || H 5.300904 -0.347704 -2.047833 || H 5.198946 -0.398966 2.227058 || H 4.519540 1.004079 1.409685 || H 6.365807 -1.971497 0.771510 || H 6.419054 0.246350 0.113134 || H -0.599593 2.490023 -1.425987 ===================================================================== Ofloxacin Coordinates: Atom XYZ F -1.629827 -2.794776 -0.322692 || O 3.361930 -2.521354 -0.232487 || O 5.832112 -1.528539 -0.075819 || O 6.006215 0.638573 0.185783 || O -0.742168 1.776058 0.304947 || N 1.983682 1.274093 0.198293 || N -2.633232 -0.323568 -0.052883 || N -5.401062 0.181496 0.142385 || C 5.320515 -0.326277 0.059608 || C 3.294613 1.009682 0.179909 || H 3.961049 1.853258 0.281933 || C 3.830033 -0.232484 0.046005 || C 2.958982 -1.382993 -0.101745 || C 0.582448 -2.113412 -0.204876 || H 0.922622 -3.129161 -0.325864 || C -0.745813 -1.814329 -0.194965 || C -1.242783 -0.507193 -0.036272 || C -0.309814 0.503970 0.121034 || C 1.069133 0.229312 0.070005 || C 1.514668 -1.078249 -0.077960 || C 1.491609 2.656450 0.264811 || H 2.194174 3.215110 0.883032 || C 0.155085 2.615273 0.986624 || H 0.289051 2.261088 2.011648 || H -0.301156 3.600434 1.010169 || C 1.401968 3.292428 -1.119379 || H 2.374131 3.278559 -1.613636 || H 1.080330 4.332024 -1.031197 || H 0.686447 2.763288 -1.748704 || C -6.812896 0.002739 -0.109313 || H -7.228581 0.909378 -0.551755 || H -7.336680 -0.181541 0.829965 || H -7.026112 -0.837276 -0.788845 || C -3.358140 -0.703647 1.151380 || H -3.296267 0.085617 1.912841 || H -2.917667 -1.608678 1.565168 || C -4.815038 -0.965850 0.808921 || H -4.874187 -1.871578 0.185295 || H -5.368123 -1.159428 1.729965 || C -4.664828 0.513216 -1.063084 || H -5.119300 1.394448 -1.520189 || H -4.701850 -0.304012 -1.800771 || C -3.215624 0.825466 -0.727101 || H -2.658023 1.018337 -1.643275 || H -3.181610 1.727726 -0.111667 || H 5.135052 -2.181259 -0.165445 ===================================================================== Pefloxacin Coordinates: Atom XYZ F -1.670722 -2.590989 0.268019 || O 5.785904 -1.395814 0.064714 || O 6.001355 0.764172 -0.223687 || O 3.293926 -2.342746 0.212260 || N 1.987151 1.481853 -0.288410 || N -2.638885 0.044902 -0.059589 || N -5.467182 -0.061291 -0.030914 || C 3.292255 1.178490 -0.254606 || C 3.808564 -0.067798 -0.092592 || C 2.917770 -1.196788 0.063643 || C 1.481777 -0.856421 0.028489 || C 0.543524 -1.886490 0.165828 || C -0.789162 -1.602930 0.136884 || C -1.260499 -0.293450 -0.026632 || C -0.332991 0.717799 -0.161383 || C 1.046195 0.459164 -0.139636 || C 1.596614 2.890077 -0.428094 || C 1.291228 3.569336 0.900650 || C 5.297036 -0.186137 -0.091327 || C -3.371861 -0.476326 -1.211375 || C -4.745863 0.169454 -1.266747 || C -4.732604 0.460660 1.104313 || C -3.358582 -0.181586 1.191819 || C -6.822553 0.436499 -0.084501 || H 5.076684 -2.034890 0.155582 || H 3.980691 2.001521 -0.370166 || H 0.890621 -2.899821 0.293195 || H -0.724436 1.713255 -0.279587 || H 0.750980 2.950089 -1.108781 || H 2.423313 3.394727 -0.922821 || H 0.469484 3.082613 1.426298 || H 1.014772 4.610633 0.723815 || H 2.166916 3.554659 1.551792 || H -3.485886 -1.564407 -1.164580 || H -2.816983 -0.229872 -2.117267 || H -4.631873 1.245769 -1.475449 || H -5.309772 -0.268832 -2.092024 || H -5.286909 0.236078 2.017275 || H -4.617581 1.555319 1.044969 || H -2.794161 0.275575 2.005365 || H -3.472171 -1.248392 1.410788 || H -7.347279 0.183289 0.837854 || H -7.356983 -0.031513 -0.912466 || H -6.875083 1.528653 -0.218265 ===================================================================== Sparfloxacin Coordinates: Atom XYZ F 0.769964 1.659237 0.646115 || F 1.533189 -2.733887 -0.767737 || O -5.989072 0.728239 0.760902 || O -5.882305 -1.416792 0.303094 || O -3.487633 -2.300849 -0.679710 || N -2.006261 1.338391 0.331640 || N -1.031532 -3.309899 -0.781417 || N 2.564006 -0.224940 0.085091 || N 5.302174 0.283284 0.155476 || C -3.311845 1.043808 0.456390 || C -3.874772 -0.165139 0.226532 || C -3.040371 -1.258455 -0.270985 || C -1.580798 -0.986287 -0.234499 || C -1.088352 0.300554 0.096710 || C 0.274951 0.491789 0.216923 || C 1.205182 -0.512580 -0.066541 || C 0.696234 -1.735470 -0.444997 || C -0.665529 -2.028391 -0.501117 || C 3.154704 0.704395 -0.870493 || C 4.400571 1.342837 -0.269282 || C 4.715992 -0.618501 1.136087 || C 3.485131 -1.267610 0.513601 || C 5.741048 -1.663672 1.554473 || C 5.101501 2.248834 -1.272113 || C -1.611162 2.731834 0.424266 || C -1.062763 3.420457 -0.779640 || C -2.432295 3.769321 -0.281180 || C -5.337629 -0.226036 0.450216 || H -3.950131 1.861619 0.745469 || H -1.983086 -3.452594 -1.047054 || H -0.335592 -3.884507 -1.203289 || H 2.431231 1.478865 -1.111628 || H 3.424647 0.185279 -1.800145 || H 4.066081 1.948712 0.586438 || H 4.380525 -0.070784 2.030057 || H 3.802385 -1.904093 -0.317806 || H 2.987288 -1.894542 1.251557 || H 5.317269 -2.357749 2.283566 || H 6.087675 -2.231838 0.689193 || H 6.610373 -1.189144 2.016785 || H 5.438005 1.677080 -2.139071 || H 5.977141 2.721224 -0.819834 || H 4.436205 3.045563 -1.612634 || H -1.187654 3.003702 1.380201 || H -1.003618 2.847362 -1.695646 || H -0.248971 4.115594 -0.626589 || H -2.579822 4.709621 0.232922 || H -3.276626 3.451145 -0.877507 || H 6.143072 0.687390 0.529523 || H -6.810198 -1.318815 0.484160 ===================================================================== Moxifloxacin Coordinates: Atom XYZ F 0.913100 -3.222237 -0.639858 || N -2.226074 1.234470 0.131469 || N 2.209597 -0.765748 -0.114400 || N 5.377353 0.733625 -1.194958 || O -6.291441 -1.282486 0.276626 || O -6.268332 0.877198 0.637390 || O -3.942884 -2.438053 -0.237600 || O 0.591005 1.360017 0.489820 || C -3.551660 1.048242 0.273745 || C -4.194837 -0.144060 0.213155 || C -3.439564 -1.342372 -0.084255 || C -1.980561 -1.147741 -0.160477 || C -1.170256 -2.267609 -0.353213 || C 0.183111 -2.136479 -0.385071 || C 0.830449 -0.911373 -0.142336 || C 0.007783 0.191887 0.107013 || C -1.393830 0.108392 0.011949 || C -5.676391 -0.126985 0.397428 || C -1.755205 2.595093 -0.068297 || C -1.157341 2.983164 -1.376308 || C -2.511765 3.500287 -0.996151 || C 0.862724 1.446029 1.873417 || C 2.876961 0.281997 -0.892978 || C 4.315592 -0.242611 -1.066055 || C 5.691501 1.505007 -0.004361 || C 6.040042 0.561773 1.140023 || C 4.882674 -0.399107 1.407572 || C 4.503557 -1.172951 0.139974 || C 3.139675 -1.850748 0.215548 || H -5.661870 -1.976341 0.071192 || H -4.139850 1.938055 0.426726 || H -1.628641 -3.231518 -0.506674 || H -1.333874 3.049252 0.815997 || H -1.118480 2.227032 -2.149156 || H -0.305949 3.648771 -1.353424 || H -2.614447 4.534443 -0.695460 || H -3.365303 3.106366 -1.531097 || H -0.062900 1.421719 2.453259 || H 1.365211 2.397274 2.035425 || H 1.509622 0.631140 2.195785 || H 2.859131 1.237548 -0.373314 || H 2.384430 0.429403 -1.857802 || H 4.342462 -0.860112 -1.966571 || H 4.873262 2.168748 0.314440 || H 6.543542 2.146141 -0.236440 || H 6.273774 1.137886 2.038973 || H 6.937469 -0.002817 0.871124 || H 4.019783 0.169884 1.766517 || H 5.142297 -1.103856 2.201882 || H 5.284930 -1.904948 -0.072821 || H 3.097791 -2.671320 -0.499033 || H 2.917263 -2.256817 1.203892 || H 5.213570 1.335358 -1.981307 ===================================================================== Norfloxacin Coordinates: Atom XYZ F -1.957679 -2.722018 -0.049110 || N 1.607227 1.461219 -0.194971 || N -2.995304 -0.197494 -0.176890 || N -5.691460 0.551321 0.153228 || O 5.464257 -1.350655 0.027568 || O 5.639359 0.828592 -0.101118 || O 2.996291 -2.357591 0.059948 || C 2.920861 1.185643 -0.156017 || C 3.462645 -0.055530 -0.073228 || C 2.593153 -1.212262 -0.014287 || C 0.231042 -1.954420 -0.009273 || C -1.101289 -1.702476 -0.053211 || C -1.611941 -0.389760 -0.118030 || C -0.696126 0.646993 -0.156856 || C 0.689481 0.409852 -0.136508 || C 1.156682 -0.899716 -0.050460 || C 4.953193 -0.142835 -0.051077 || C 1.192266 2.867993 -0.243840 || C 0.861004 3.451455 1.123945 || C -3.481667 1.069878 -0.698873 || C -4.960641 0.949477 -1.033157 || C -5.232004 -0.732366 0.648978 || C -3.756630 -0.639279 0.995884 || H 4.765684 -2.007727 0.058605 || H 0.594753 -2.969068 0.034400 || H -1.068468 1.653685 -0.190878 || H 1.730795 3.409065 1.781688 || H 0.566827 4.497246 1.014659 || H 0.044684 2.915119 1.608232 || H 2.014515 3.419867 -0.693489 || H 0.354076 2.960256 -0.930175 || H 3.590361 2.030888 -0.198706 || H -3.622907 0.071384 1.822114 || H -3.395679 -1.609892 1.318838 || H -5.793351 -0.989925 1.548351 || H -5.369597 -1.542692 -0.081006 || H -5.328334 1.919410 -1.371781 || H -5.074631 0.236039 -1.861956 || H -3.350648 1.887942 0.022908 || H -2.925914 1.315779 -1.603411 || H -6.675749 0.516817 -0.041087 ===================================================================== Method RHF basis CC-pVTZ results ===================================================================== Cinoxacin Coordinates: Atom XYZ N -0.777781 1.405325 -0.293552 || N -1.982030 0.922315 -0.231397 || O -3.946791 -1.965992 0.123222 || O -4.542962 0.119395 -0.131599 || O -1.372361 -2.496885 0.194285 || O 3.736343 -1.627545 0.138748 || O 3.976604 0.609062 -0.124121 || C -3.692521 -0.687977 -0.032244 || C -2.223054 -0.320699 -0.073926 || C -1.155724 -1.312986 0.051874 || C 0.177092 -0.754405 -0.007476 || C 1.296798 -1.619038 0.108539 || C 2.513386 -1.059446 0.053223 || C 4.687166 -0.605215 0.013338 || C 2.673032 0.321164 -0.109049 || C 1.637408 1.180011 -0.222527 || C 0.338202 0.614152 -0.173791 || C -0.732506 2.862195 -0.440852 || C -0.610722 3.591491 0.888744 || H 5.290240 -0.766958 -0.867896 || H 5.300724 -0.560638 0.900508 || H 1.138414 -2.669410 0.234897 || H 1.810984 2.226791 -0.335009 || H 0.075022 3.118452 -1.109446 || H -1.654861 3.128187 -0.928661 || H 0.298428 3.327595 1.414191 || H -0.603506 4.661005 0.716114 || H -1.454040 3.355883 1.524709 || H -3.140736 -2.474154 0.185830 ===================================================================== Nalidixic Acid Coordinates: Atom XYZ C -1.080867 3.271088 0.893550 || C -0.726551 2.624001 -0.436031 || N -0.138399 1.286996 -0.283667 || C 1.192415 1.152367 -0.235154 || C 1.859067 -0.011494 -0.069294 || C 1.116093 -1.243886 0.075262 || C -0.339517 -1.081068 0.024373 || C -1.191189 -2.173570 0.147199 || C -2.545814 -1.990357 0.097611 || C -3.033968 -0.694772 -0.075677 || N -2.239678 0.345494 -0.192042 || C -0.933509 0.165925 -0.147481 || C -4.509131 -0.418374 -0.138238 || O 1.630845 -2.330789 0.226308 || C 3.349265 0.054656 -0.049902 || O 3.973725 -1.086694 0.110444 || O 3.935677 1.078289 -0.171617 || H -1.493088 4.257646 0.718123 || H 0.000064 3.222687 -0.965517 || H -1.599089 2.533171 -1.058800 || H 1.762506 2.052743 -0.341439 || H -0.758513 -3.145196 0.279394 || H -3.222202 -2.815380 0.189775 || H -5.089888 -1.323450 -0.032614 || H -4.754867 0.048187 -1.083733 || H -4.787037 0.271178 0.648808 || H 3.350473 -1.805623 0.191669 || H -1.817286 2.684200 1.424465 || H -0.204276 3.378863 1.521434 ===================================================================== Oxolinic Acid Coordinates: Atom XYZ N 0.745405 1.484296 -0.287734 || C 1.979072 0.974257 -0.232375 || C 2.275161 -0.332361 -0.068716 || C 1.205296 -1.292311 0.062487 || C -0.146129 -0.726504 0.003748 || C -1.239634 -1.615760 0.121139 || C -2.478301 -1.096156 0.065428 || C -2.679521 0.269727 -0.100345 || C -1.663952 1.157279 -0.214518 || C -0.350636 0.638024 -0.163336 || O -3.684122 -1.703395 0.168153 || C -4.658520 -0.724904 -0.070604 || O -3.994338 0.522039 -0.110813 || C 0.601735 2.935098 -0.429209 || C 0.391035 3.656179 0.895177 || O 4.579864 0.105989 -0.150359 || C 3.719799 -0.703895 -0.038767 || O 3.982705 -1.977463 0.118958 || O 1.390683 -2.483339 0.209926 || H 2.786530 1.670574 -0.329622 || H -1.049499 -2.660256 0.251605 || H -1.873751 2.197069 -0.330284 || H -5.138965 -0.903815 -1.023272 || H -5.379243 -0.719902 0.731623 || H 1.504909 3.291943 -0.899797 || H -0.201111 3.140055 -1.120150 || H 1.235266 3.497240 1.554485 || H -0.501060 3.314861 1.402911 || H 0.295058 4.720730 0.718375 || H 3.173265 -2.481247 0.190684 ===================================================================== Pipemidic Acid Coordinates: Atom XYZ N -0.791358 0.457119 -0.257719 || C -1.609021 -0.582291 -0.158554 || N -1.211481 -1.853474 0.000842 || C 0.070026 -2.059898 0.076090 || C 1.026327 -1.052166 -0.004533 || C 0.499631 0.220575 -0.181711 || N 1.354862 1.289464 -0.289872 || C 2.682814 1.071789 -0.203004 || C 3.286282 -0.120137 -0.028326 || C 2.463722 -1.334620 0.087789 || C 4.766900 -0.066539 0.024284 || O 5.358672 -1.228110 0.193219 || O 5.387128 0.946285 -0.076820 || N -2.934254 -0.351792 -0.204374 || C -3.897737 -1.439639 -0.310739 || C -5.145242 -1.117986 0.492638 || N -5.685820 0.157795 0.071932 || C -4.732823 1.227375 0.274574 || C -3.474167 0.957975 -0.532414 || O 2.877751 -2.445918 0.241051 || C 0.855862 2.658186 -0.450530 || C 0.532719 3.331510 0.874424 || H 3.297223 1.944273 -0.287364 || H 1.620680 3.210433 -0.977346 || H -0.015475 2.620050 -1.080872 || H 0.179006 4.340035 0.695039 || H -0.237291 2.788483 1.405000 || H 1.410801 3.390362 1.506801 || H 0.399894 -3.072991 0.206646 || H -4.171186 -1.575487 -1.354221 || H -3.448187 -2.347604 0.043404 || H -4.892483 -1.130599 1.554989 || H -5.881674 -1.892233 0.318300 || H -2.735929 1.709938 -0.325463 || H -3.714158 0.995846 -1.592393 || H -5.167974 2.161491 -0.058351 || H -4.456966 1.343382 1.325181 || H -6.541374 0.352620 0.544089 || H 6.291283 -1.074657 0.211377 ===================================================================== Piromidic Acid Coordinates: Atom XYZ O -5.049004 -1.285292 0.045893 || O -5.139252 0.883914 -0.190137 || O -2.645765 -2.393616 0.168696 || N 1.069369 0.493049 -0.134924 || N 1.474420 -1.835647 0.115020 || N -1.072283 1.329716 -0.241972 || N 3.184486 -0.338465 -0.045440 || C 1.873299 -0.557088 -0.022452 || C 0.194052 -2.038677 0.134796 || C -0.755669 -1.021096 0.020639 || C -2.183259 -1.278572 0.047780 || C -3.001278 -0.082050 -0.082470 || C -2.404093 1.116146 -0.213914 || C -0.224514 0.259954 -0.117583 || C -4.494351 -0.105309 -0.081976 || C -0.563223 2.701410 -0.356250 || C -0.305198 3.350521 0.994422 || C 4.181586 -1.393283 0.112103 || C 5.475847 -0.614020 0.326998 || C 5.252334 0.667787 -0.473122 || C 3.776987 0.978930 -0.233902 || H 0.440498 2.799051 1.550224 || H 0.055124 4.362033 0.849236 || H -1.212437 3.397944 1.585097 || H -1.301305 3.262181 -0.911098 || H 0.338541 2.670367 -0.942122 || H -3.019993 1.986966 -0.309462 || H -0.145699 -3.051233 0.244377 || H 3.931656 -2.039113 0.938395 || H 4.228250 -2.006375 -0.780761 || H 5.594440 -0.379491 1.379004 || H 6.346898 -1.170909 0.010977 || H 5.897186 1.481501 -0.171538 || H 5.422736 0.481658 -1.527579 || H 3.636466 1.588689 0.652203 || H 3.315141 1.494428 -1.062210 || H -4.382389 -1.966221 0.120437 ===================================================================== Rosoxacin Coordinates: Atom XYZ O -5.232048 -1.327570 -0.144091 || O -5.352455 0.809632 0.287586 || O -2.803887 -2.370685 -0.375968 || N -1.310699 1.327445 0.363321 || N 6.047596 0.085849 0.077391 || C -2.625642 1.090210 0.323020 || C -3.202000 -0.107471 0.082652 || C -2.368685 -1.261766 -0.156308 || C -0.921367 -0.995581 -0.111788 || C -0.030439 -2.048084 -0.319664 || C 1.320063 -1.850900 -0.283467 || C 1.826449 -0.569967 -0.044298 || C 0.960322 0.479087 0.158253 || C -0.423502 0.281094 0.134972 || C -4.693137 -0.155937 0.087218 || C -0.859898 2.700596 0.603466 || C -0.541457 3.466110 -0.673343 || C 3.296028 -0.339715 -0.005855 || C 3.881588 0.728757 -0.665692 || C 5.250850 0.891060 -0.592790 || C 5.492653 -0.930149 0.704458 || C 4.136739 -1.190304 0.693805 || H 0.241061 2.986516 -1.245877 || H -1.419571 3.542429 -1.302420 || H -0.215007 4.468671 -0.424686 || H -1.652529 3.198616 1.140404 || H -0.011414 2.676555 1.269184 || H -3.264595 1.931013 0.500786 || H -4.557312 -1.988945 -0.283452 || H -0.441591 -3.017863 -0.512586 || H 1.990062 -2.668249 -0.459760 || H 1.366533 1.447632 0.350988 || H 3.749536 -2.028391 1.238146 || H 6.156878 -1.574890 1.249748 || H 5.721078 1.709551 -1.106055 || H 3.294321 1.411025 -1.247475 ===================================================================== Ciprofloxacin Coordinates: Atom XYZ F -2.079956 -2.754253 -0.505095 || O 2.870075 -2.555716 -0.291811 || C 0.634857 0.237860 0.044054 || O 5.339412 -1.653193 0.023493 || C -1.678071 -0.476256 -0.085970 || C 3.382882 -0.302389 0.107341 || C 2.874845 0.938500 0.265587 || C 1.066689 -1.067255 -0.129319 || C 2.491384 -1.416065 -0.125179 || C 0.115366 -2.077376 -0.304613 || N -3.050158 -0.233944 -0.093962 || C -3.494741 1.127558 -0.326190 || C -4.974652 1.133310 -0.669169 || N -5.722391 0.507114 0.399566 || C -5.303333 -0.863493 0.609350 || C -3.827175 -0.892667 0.956490 || N 1.575221 1.254394 0.206794 || C -0.735886 0.516077 0.076758 || O 5.577043 0.488133 0.378560 || C 4.866209 -0.441854 0.184461 || C 1.162899 2.615146 0.444619 || C 0.567743 3.421705 -0.662891 || C 1.935765 3.740473 -0.156812 || C -1.203523 -1.784471 -0.293529 || H 0.444638 -3.083296 -0.465580 || H -1.063232 1.516227 0.240615 || H 0.765102 2.771793 1.430261 || H 0.499329 2.955898 -1.626658 || H -0.243971 4.080882 -0.422404 || H 2.763269 3.509123 -0.797675 || H 2.075957 4.614567 0.448067 || H 3.550542 1.746512 0.446362 || H -3.501045 -1.912757 1.063781 || H -3.672793 -0.383881 1.908014 || H -5.467463 -1.488813 -0.269246 || H -5.867849 -1.285989 1.430998 || H -5.111160 0.627604 -1.626371 || H -5.306417 2.157940 -0.782971 || H -2.935753 1.543677 -1.153106 || H -3.336322 1.759982 0.548290 || H 4.629767 -2.275424 -0.125852 || H -6.701467 0.554682 0.220688 ===================================================================== Enoxacin Coordinates: Atom XYZ F -1.942010 -2.803059 -0.070681 || O 3.029871 -2.365558 0.086602 || O 5.490937 1.068086 -0.133701 || O 5.495287 -1.117560 0.022788 || N 1.458496 1.371273 -0.195211 || N -0.685782 0.518465 -0.135793 || N -2.891175 -0.184253 -0.140594 || N -5.572523 0.647797 0.103098 || C 2.781224 1.171429 -0.162525 || C 3.405462 -0.025445 -0.073044 || C 2.606849 -1.249564 0.004420 || C 1.154430 -0.989934 -0.029794 || C 0.245192 -2.052750 0.006258 || C -1.078128 -1.797882 -0.032917 || C -1.547122 -0.466193 -0.085680 || C 0.615914 0.275545 -0.121444 || C 0.933815 2.738846 -0.244272 || C 0.622997 3.307955 1.131625 || C 4.884382 0.043704 -0.065716 || C -3.764968 -0.759117 0.883801 || C -5.208462 -0.716696 0.420723 || C -4.728805 1.192956 -0.939079 || C -3.276620 1.173963 -0.494541 || H 3.385120 2.053655 -0.215989 || H 0.610488 -3.059445 0.037621 || H 1.681267 3.341234 -0.739979 || H 0.052104 2.735908 -0.861179 || H 1.511103 3.333830 1.752085 || H 0.252121 4.321320 1.031575 || H -0.131039 2.717179 1.632671 || H -3.480255 -1.774714 1.088393 || H -3.671135 -0.185257 1.804451 || H -5.322246 -1.389279 -0.431037 || H -5.844065 -1.078522 1.219141 || H -4.814291 0.637465 -1.874949 || H -5.021571 2.217254 -1.133646 || H -2.647439 1.518720 -1.299007 || H -3.143128 1.849126 0.347444 || H -6.533665 0.707294 -0.152892 || H 6.425900 -0.951860 0.018520 ===================================================================== Nadifloxacin Coordinates: Atom XYZ F -1.631644 -2.775774 0.222029 || O 6.002269 0.587770 -0.193867 || O 5.782050 -1.576763 -0.006293 || O 3.307953 -2.524488 0.132905 || O -6.723829 0.428766 -0.106628 || N 1.990931 1.293448 -0.163213 || N -2.625696 -0.195489 -0.030379 || C 3.288289 0.999881 -0.157988 || C 3.811993 -0.245887 -0.076690 || C 2.928306 -1.377288 0.038188 || C 1.492060 -1.044103 0.028891 || C 0.567852 -2.079795 0.127398 || C -0.755315 -1.788088 0.113987 || C -1.236950 -0.482365 -0.012411 || C -0.328439 0.553204 -0.121020 || C 1.048813 0.267981 -0.081480 || C 1.588243 2.708762 -0.128109 || C 0.275835 2.863371 -0.877956 || C -0.811688 1.974717 -0.294585 || C 1.548166 3.231844 1.305813 || C 5.297606 -0.362328 -0.099056 || C -3.355548 -0.711787 -1.183777 || C -4.730999 -0.064300 -1.269351 || C -5.506915 -0.256498 0.020743 || C -4.688010 0.246009 1.202333 || C -3.314070 -0.410240 1.236863 || H 5.076816 -2.216965 0.064708 || H 3.962800 1.829679 -0.223247 || H 0.910328 -3.089647 0.216530 || H -1.146854 2.365308 0.659907 || H -0.030440 3.901224 -0.851751 || H 0.844974 2.680476 1.916044 || H 2.523840 3.150673 1.768192 || H 1.259951 4.276185 1.310826 || H -7.262876 0.278902 0.648842 || H -1.678128 1.981102 -0.935872 || H 0.439777 2.602763 -1.917783 || H 2.354754 3.247570 -0.666587 || H -3.461611 -1.794213 -1.140344 || H -2.788276 -0.482724 -2.076488 || H -5.286635 -0.490201 -2.096097 || H -4.628957 0.999003 -1.455487 || H -5.206827 0.040248 2.134372 || H -4.580462 1.321565 1.116410 || H -3.418723 -1.470914 1.461857 || H -2.719156 0.026127 2.028512 || H -5.699062 -1.320733 0.154658 ===================================================================== Fleroxacin Coordinates: Atom XYZ F -1.794452 -2.733417 0.580937 || F -0.831389 1.628159 -0.649529 || F 2.451123 3.383082 1.258919 || N 1.952917 1.136349 -0.511807 || N -2.738677 -0.274632 -0.000805 || N -5.497544 0.274991 -0.197280 || C 5.196013 -0.626429 -0.143995 || C 3.713858 -0.448979 -0.143524 || C 2.787275 -1.508532 0.152955 || C 1.365578 -1.123266 0.082517 || C 0.975835 0.171974 -0.239953 || C 3.242323 0.780270 -0.439807 || C 1.677744 2.550276 -0.793876 || C 1.360439 3.360075 0.444323 || C -0.403484 0.421012 -0.294817 || C -1.366450 -0.518913 -0.007235 || C -0.902619 -1.802478 0.309167 || C 0.414102 -2.106810 0.347477 || C -3.520004 -0.845451 -1.088103 || C -4.968857 -0.989814 -0.660785 || C -4.711028 0.796532 0.899466 || C -3.266804 0.991283 0.472826 || C -6.901980 0.194080 0.125089 || O 5.632868 -1.823291 0.163794 || O 5.934380 0.261909 -0.409760 || O 3.117258 -2.637968 0.436581 || H 3.954247 1.552503 -0.641688 || H 0.886493 2.644298 -1.513901 || H 2.571572 2.953179 -1.242726 || H 1.126526 4.377438 0.159605 || H 0.534783 2.948925 1.004181 || H 0.741387 -3.093576 0.599599 || H -3.123712 -1.816058 -1.345257 || H -3.464019 -0.212401 -1.973488 || H -5.553651 -1.325259 -1.508606 || H -5.033713 -1.759390 0.112835 || H -4.745014 0.135344 1.769662 || H -5.119085 1.754719 1.197911 || H -3.230632 1.762037 -0.290979 || H -2.681432 1.324580 1.319210 || H -7.459862 -0.139289 -0.740628 || H -7.272792 1.171848 0.405013 || H -7.109047 -0.495447 0.947556 || H 4.905835 -2.415006 0.342725 ===================================================================== Lomefloxacin Coordinates: Atom XYZ F -1.745306 -2.611862 -0.243530 || F -0.774772 1.915267 -0.130499 || O 5.984737 0.519974 0.083195 || O 5.676847 -1.641910 0.096866 || O 3.164219 -2.495255 -0.013761 || N 2.010436 1.398878 -0.132452 || N -2.680854 -0.080522 -0.314480 || N -5.408434 0.490437 -0.306288 || C 3.293111 1.033456 -0.058834 || C 3.763840 -0.232013 -0.011906 || C 2.835545 -1.329676 -0.042270 || C 1.417244 -0.935342 -0.108900 || C 0.463119 -1.952116 -0.131635 || C -0.851043 -1.644407 -0.199277 || C -1.310966 -0.320759 -0.226300 || C -0.347569 0.660015 -0.173615 || C 1.031680 0.401193 -0.143369 || C -3.481116 -0.364224 0.869091 || C -4.927547 -0.633986 0.476996 || C -5.804749 -0.833453 1.702085 || C -4.623646 0.716498 -1.502596 || C -3.189910 1.023408 -1.109323 || C 1.745885 2.850533 -0.166399 || C 1.477627 3.444351 1.207679 || C 5.243475 -0.405695 0.060092 || H 4.947519 -2.257578 0.069087 || H 4.007015 1.830832 -0.041731 || H 0.787583 -2.971334 -0.114940 || H -3.448610 0.475478 1.564089 || H -3.077712 -1.230301 1.371706 || H -4.931411 -1.552797 -0.113040 || H -6.827825 -1.043356 1.409992 || H -5.809067 0.056063 2.320354 || H -5.455197 -1.669557 2.296666 || H -4.630469 -0.142891 -2.174626 || H -5.034371 1.563695 -2.038117 || H -2.579824 1.130277 -1.995963 || H -3.169870 1.963072 -0.566016 || H 0.939214 3.048497 -0.846070 || H 2.628989 3.301326 -0.591830 || H 1.307720 4.510196 1.112754 || H 2.327461 3.295567 1.862954 || H 0.605960 3.004235 1.670120 || H -6.370745 0.367213 -0.536109 ===================================================================== Sweidan Coordinates: Atom XYZ S -1.835931 5.565612 0.079290 || Cl -4.959946 -4.478471 -0.431892 || Cl 8.078380 -0.648509 0.620213 || F -5.348112 -1.598671 -0.631051 || O -2.589648 0.977322 1.601837 || O 0.436466 1.686964 -1.842852 || O 1.876871 1.047344 0.623729 || O 2.732083 -0.222128 -0.972186 || N -0.110004 -2.991729 -0.127949 || N -2.203508 3.041393 0.808017 || N -0.710482 3.394968 -0.944277 || C -1.439983 -2.629996 -0.172246 || C -1.784430 -1.276773 -0.218555 || C -0.766390 -0.241812 -0.202221 || C 0.562692 -0.710927 -0.273041 || C 0.816775 -2.047526 -0.236953 || C -2.431979 -3.620786 -0.222467 || C -3.737607 -3.268727 -0.354306 || C -4.087567 -1.919411 -0.456698 || C -3.144636 -0.956720 -0.394678 || C -1.091032 1.146441 -0.174612 || C -2.012989 1.654813 0.791195 || C -1.569693 3.909678 -0.024188 || C -0.378228 2.042123 -1.028403 || C -3.130948 3.533275 1.848664 || C -2.433731 3.804267 3.171932 || C -0.033567 4.272403 -1.921158 || C 1.308203 4.785669 -1.424581 || C 0.289535 -4.381924 -0.087838 || C 1.443589 -4.796430 0.762962 || C 0.055355 -5.188684 1.145642 || C 1.771648 0.174519 -0.162980 || C 3.908957 0.580713 -1.067599 || C 4.951737 0.239159 -0.019607 || C 5.471102 -1.192271 -0.114428 || C 6.538238 -1.534403 0.909247 || H 1.825890 -2.395800 -0.254678 || H -2.178219 -4.654994 -0.174502 || H -3.451084 0.058248 -0.495689 || H -3.596613 4.422873 1.472585 || H -3.877489 2.770667 1.973279 || H -3.162682 4.152579 3.895325 || H -1.676017 4.568065 3.062548 || H -1.977853 2.902676 3.559117 || H -0.696860 5.087422 -2.137124 || H 0.100917 3.683200 -2.809984 || H 1.762425 5.399803 -2.194544 || H 1.977191 3.964542 -1.205597 || H 1.188780 5.390171 -0.536581 || H 0.172199 -4.876073 -1.033592 || H 2.103392 -5.539628 0.360724 || H 1.925268 -4.055878 1.370490 || H -0.379699 -4.686107 1.987426 || H -0.252345 -6.208700 1.022143 || H 4.283962 0.388983 -2.062015 || H 3.623685 1.616832 -0.995733 || H 4.542527 0.425237 0.966321 || H 5.773721 0.932288 -0.154838 || H 5.857466 -1.388016 -1.108602 || H 4.653094 -1.889414 0.045998 || H 6.793945 -2.580165 0.872635 || H 6.230404 -1.280369 1.910968 ===================================================================== Hashimoto Coordinates: Atom XYZ F 1.690264 -3.021074 -0.102855 || O -6.032106 0.160467 -0.100079 || O -5.753263 -2.001019 -0.238192 || O -3.257803 -2.895310 -0.208950 || O 5.889882 -1.703615 0.007533 || N -2.042056 0.955660 0.092849 || N 2.610553 -0.402034 0.028262 || C -3.330681 0.632691 0.038205 || C -3.820545 -0.624256 -0.081078 || C -2.907593 -1.737635 -0.125934 || C -1.481274 -1.370499 -0.067752 || C -0.526957 -2.382054 -0.115965 || C 0.787352 -2.053664 -0.072978 || C 1.231055 -0.729640 -0.003504 || C 0.291422 0.283439 0.034187 || C -1.074949 -0.045627 0.024236 || C -1.671634 2.350960 0.380258 || C -0.381501 2.677919 -0.371520 || C 0.732093 1.729265 0.059923 || C -1.635598 2.589983 1.889430 || C -5.301789 -0.774286 -0.140420 || C 3.358715 -0.738105 -1.181714 || C 4.709153 -0.033759 -1.167548 || C 5.501562 -0.353928 0.090939 || C 4.651951 -0.086583 1.330187 || C 3.301276 -0.786518 1.255379 || C 0.005816 4.154690 -0.244413 || C 1.064816 4.604879 -1.247942 || H -5.030656 -2.625703 -0.254754 || H -4.027155 1.444613 0.096863 || H -0.838694 -3.403608 -0.181695 || H -1.426588 3.628207 2.108397 || H -2.596126 2.346866 2.326035 || H -0.886967 1.979243 2.376790 || H 2.007789 4.093381 -1.100048 || H 0.741811 4.420922 -2.266739 || H 1.252569 5.667021 -1.148316 || H 0.359310 4.359100 0.760603 || H -0.883369 4.762236 -0.385852 || H -2.463313 2.955326 -0.039855 || H 1.078538 1.990117 1.055014 || H 1.586405 1.838796 -0.586646 || H 2.690908 -0.489301 2.098652 || H 3.441378 -1.862129 1.316277 || H 3.506738 -1.808222 -1.281109 || H 2.785835 -0.405352 -2.038047 || H 4.557337 1.039112 -1.218426 || H 5.284267 -0.330577 -2.035896 || H 5.181366 -0.413865 2.220551 || H 4.499177 0.983600 1.423378 || H 6.405000 -1.942620 0.756526 || H 6.387035 0.275161 0.121801 || H -0.594270 2.484148 -1.419958 ===================================================================== Ofloxacin Coordinates: Atom XYZ F -1.618032 -2.786215 -0.320610 || O 3.354294 -2.512951 -0.231419 || O 5.810253 -1.529078 -0.078978 || O 5.996340 0.630967 0.180995 || O -0.737780 1.768768 0.309912 || N 1.979109 1.267102 0.196431 || N -2.626191 -0.318528 -0.046284 || N -5.394847 0.182845 0.134556 || C 5.307270 -0.327061 0.056574 || C 3.283401 1.004151 0.177668 || H 3.942476 1.843238 0.278068 || C 3.818853 -0.231549 0.044689 || C 2.950753 -1.378675 -0.101008 || C 0.580350 -2.106453 -0.200883 || H 0.915898 -3.114980 -0.322409 || C -0.742042 -1.809027 -0.188210 || C -1.239864 -0.505564 -0.030717 || C -0.308590 0.500524 0.123067 || C 1.066275 0.226357 0.072078 || C 1.509336 -1.075398 -0.075571 || C 1.493775 2.647237 0.266000 || H 2.190757 3.198697 0.882740 || C 0.156831 2.611178 0.982111 || H 0.288998 2.267522 2.002580 || H -0.294136 3.590503 0.998829 || C 1.412984 3.291315 -1.113746 || H 2.380796 3.277673 -1.598120 || H 1.095898 4.323149 -1.022203 || H 0.706384 2.771828 -1.746957 || C -6.802912 -0.003219 -0.118509 || H -7.216817 0.887652 -0.573778 || H -7.325693 -0.175322 0.813878 || H -7.006784 -0.848295 -0.781475 || C -3.353032 -0.684324 1.157272 || H -3.291985 0.108460 1.903636 || H -2.916964 -1.576878 1.581972 || C -4.809039 -0.949327 0.820063 || H -4.870675 -1.858287 0.215811 || H -5.357753 -1.126125 1.737425 || C -4.657134 0.499675 -1.070102 || H -5.107178 1.368211 -1.536341 || H -4.694632 -0.321549 -1.791188 || C -3.208998 0.814328 -0.739085 || H -2.657153 0.991224 -1.652549 || H -3.175115 1.721097 -0.144485 || H 5.115296 -2.178489 -0.167102 ===================================================================== Pefloxacin Coordinates: Atom XYZ F -1.647094 -2.597693 0.264526 || O 5.772180 -1.375999 0.063154 || O 5.987427 0.778153 -0.222251 || O 3.300282 -2.327823 0.209582 || N 1.974843 1.474479 -0.284968 || N -2.631086 0.027627 -0.056472 || N -5.458414 -0.054247 -0.032389 || C 3.275221 1.180237 -0.252957 || C 3.798173 -0.057126 -0.092374 || C 2.916980 -1.187890 0.062826 || C 1.482169 -0.857101 0.028435 || C 0.550810 -1.886515 0.164044 || C -0.777175 -1.609242 0.135691 || C -1.254461 -0.304830 -0.024925 || C -0.332721 0.703455 -0.157582 || C 1.042292 0.450359 -0.137303 || C 1.577929 2.877002 -0.428139 || C 1.267393 3.557812 0.897703 || C 5.285200 -0.169204 -0.091485 || C -3.364782 -0.480171 -1.209410 || C -4.734676 0.170651 -1.264176 || C -4.722488 0.454183 1.104046 || C -3.352766 -0.193569 1.190714 || C -6.806365 0.456197 -0.086570 || H 5.068810 -2.015749 0.153323 || H 3.951711 2.002461 -0.367673 || H 0.896522 -2.891908 0.289006 || H -0.719483 1.691971 -0.272308 || H 0.737968 2.932377 -1.102925 || H 2.395952 3.383394 -0.917151 || H 0.456306 3.069549 1.420792 || H 0.984503 4.588247 0.719421 || H 2.137026 3.552394 1.543029 || H -3.483832 -1.560039 -1.170077 || H -2.812736 -0.234313 -2.107478 || H -4.616555 1.238953 -1.469396 || H -5.295730 -0.260053 -2.084586 || H -5.274859 0.230309 2.008553 || H -4.603201 1.540551 1.049912 || H -2.792109 0.255974 2.000288 || H -3.471761 -1.251933 1.408202 || H -7.331226 0.209345 0.827486 || H -7.340143 0.001177 -0.911158 || H -6.844236 1.541371 -0.216317 ===================================================================== Sparfloxacin Coordinates: Atom XYZ F 0.760983 1.643137 0.661733 || F 1.524764 -2.709591 -0.809142 || O -5.976439 0.721852 0.760266 || O -5.838420 -1.438514 0.424280 || O -3.483847 -2.274030 -0.708372 || N -1.997940 1.335188 0.329679 || N -1.034443 -3.278559 -0.845383 || N 2.557907 -0.230603 0.074988 || N 5.290778 0.282707 0.190651 || C -3.295892 1.040266 0.467284 || C -3.857806 -0.163097 0.242786 || C -3.031506 -1.244939 -0.282938 || C -1.575688 -0.975789 -0.256962 || C -1.083516 0.301558 0.084993 || C 0.274455 0.491765 0.204518 || C 1.202239 -0.508044 -0.083055 || C 0.692726 -1.722206 -0.473879 || C -0.664358 -2.010103 -0.538346 || C 3.159122 0.711504 -0.856206 || C 4.396299 1.343313 -0.235497 || C 4.695281 -0.631314 1.149174 || C 3.473210 -1.272264 0.505954 || C 5.712146 -1.681170 1.568028 || C 5.104661 2.259619 -1.220373 || C -1.610310 2.728953 0.393481 || C -1.082048 3.399373 -0.824607 || C -2.443273 3.747214 -0.314819 || C -5.314798 -0.232899 0.491236 || H -3.924927 1.851871 0.762361 || H -1.985160 -3.431500 -1.077969 || H -0.343618 -3.876051 -1.223423 || H 2.444124 1.482127 -1.098680 || H 3.440130 0.207923 -1.781864 || H 4.057303 1.936896 0.616277 || H 4.353345 -0.098271 2.039224 || H 3.800458 -1.896290 -0.320778 || H 2.972713 -1.903106 1.226686 || H 5.282760 -2.371826 2.284610 || H 6.059452 -2.242915 0.709421 || H 6.573570 -1.216143 2.035238 || H 5.437797 1.705049 -2.089254 || H 5.974534 2.716753 -0.761312 || H 4.448594 3.058256 -1.547634 || H -1.180934 3.018750 1.330804 || H -1.031906 2.818080 -1.725026 || H -0.278093 4.096845 -0.695801 || H -2.588635 4.687674 0.179987 || H -3.285844 3.417191 -0.890044 || H 6.133873 0.669075 0.558632 || H -6.761393 -1.358320 0.611666 ===================================================================== Moxifloxacin Coordinates: Atom XYZ F 0.906730 -3.197355 -0.678058 || N -2.223077 1.228763 0.127155 || N 2.201282 -0.769465 -0.142336 || N 5.380228 0.722794 -1.183065 || O -6.266621 -1.287702 0.298536 || O -6.253745 0.863240 0.674034 || O -3.934258 -2.428727 -0.237531 || O 0.584995 1.358056 0.486195 || C -3.540983 1.041864 0.280124 || C -4.181554 -0.145023 0.225485 || C -3.430027 -1.337807 -0.082614 || C -1.975021 -1.143051 -0.168388 || C -1.167125 -2.257049 -0.370123 || C 0.179036 -2.123765 -0.406625 || C 0.826880 -0.902902 -0.159869 || C 0.006150 0.193244 0.097427 || C -1.391782 0.107366 0.003743 || C -5.659543 -0.132276 0.422359 || C -1.760666 2.585989 -0.091691 || C -1.192789 2.966034 -1.410908 || C -2.535418 3.482098 -1.004290 || C 0.843496 1.452235 1.867804 || C 2.883423 0.292371 -0.877502 || C 4.314514 -0.243861 -1.050372 || C 5.712527 1.492242 0.000675 || C 6.046250 0.552365 1.149696 || C 4.876879 -0.389996 1.420083 || C 4.493082 -1.166616 0.158725 || C 3.127215 -1.836829 0.238364 || H -5.640432 -1.976435 0.084432 || H -4.122167 1.925520 0.435184 || H -1.620120 -3.213890 -0.526472 || H -1.323755 3.043110 0.771783 || H -1.170757 2.212959 -2.174625 || H -0.350178 3.628568 -1.412711 || H -2.631803 4.509463 -0.711414 || H -3.392394 3.087858 -1.514055 || H -0.078818 1.422558 2.437272 || H 1.334084 2.400167 2.031248 || H 1.488579 0.649743 2.198693 || H 2.876102 1.225851 -0.334787 || H 2.405579 0.472617 -1.834752 || H 4.332033 -0.860597 -1.941615 || H 4.911146 2.164714 0.314098 || H 6.567814 2.112992 -0.235459 || H 6.281216 1.127707 2.038368 || H 6.930552 -0.020964 0.890454 || H 4.027665 0.189057 1.770457 || H 5.123361 -1.087740 2.212992 || H 5.263759 -1.899385 -0.046633 || H 3.093165 -2.676519 -0.440618 || H 2.895182 -2.205166 1.230873 || H 5.240361 1.310633 -1.974973 ===================================================================== Norfloxacin Coordinates: Atom XYZ F -1.941219 -2.718393 -0.058486 || N 1.599627 1.453508 -0.193310 || N -2.983986 -0.196418 -0.173567 || N -5.681311 0.546116 0.149260 || O 5.446585 -1.341771 0.029102 || O 5.627906 0.830674 -0.100306 || O 2.995436 -2.346054 0.061297 || C 2.907691 1.183265 -0.155558 || C 3.452089 -0.050170 -0.072387 || C 2.588493 -1.205863 -0.013203 || C 0.232871 -1.950460 -0.010248 || C -1.093653 -1.701251 -0.051726 || C -1.606014 -0.392191 -0.114985 || C -0.693462 0.639119 -0.155055 || C 0.687300 0.403773 -0.135011 || C 1.154784 -0.898739 -0.049445 || C 4.940872 -0.135526 -0.050136 || C 1.182464 2.855847 -0.246741 || C 0.847838 3.442404 1.118004 || C -3.467251 1.073143 -0.683366 || C -4.943519 0.961561 -1.023985 || C -5.223524 -0.738289 0.638039 || C -3.750373 -0.649288 0.987700 || H 4.751897 -1.997193 0.060649 || H 0.592904 -2.957908 0.029900 || H -1.061758 1.638071 -0.188693 || H 1.711912 3.408958 1.769874 || H 0.548500 4.477627 1.006015 || H 0.041972 2.906087 1.600630 || H 1.997558 3.406344 -0.690952 || H 0.350132 2.945364 -0.927376 || H 3.567747 2.025415 -0.198407 || H -3.620191 0.048913 1.814610 || H -3.394458 -1.614688 1.303571 || H -5.782500 -0.999849 1.527637 || H -5.360905 -1.535900 -0.093218 || H -5.304930 1.929762 -1.347641 || H -5.055949 0.265285 -1.856463 || H -3.336742 1.877346 0.042088 || H -2.913739 1.326864 -1.577090 || H -6.659846 0.525782 -0.037576 ===================================================================== Method RHF basis STO-3G results ===================================================================== Cinoxacin Coordinates: Atom XYZ N -0.768269 1.467968 -0.346031 || N -2.073600 1.012103 -0.249907 || O -4.001543 -2.035887 0.142993 || O -4.681311 0.116958 -0.081590 || O -1.466281 -2.494284 0.162065 || O 3.767611 -1.743087 0.161516 || O 4.077453 0.597957 -0.134305 || C -3.764970 -0.683344 -0.011304 || C -2.286921 -0.259578 -0.087916 || C -1.204972 -1.293453 0.028067 || C 0.178654 -0.748143 -0.023785 || C 1.277396 -1.624190 0.106313 || C 2.529797 -1.091111 0.056973 || C 4.743553 -0.679953 0.037535 || C 2.717469 0.290717 -0.117623 || C 1.675273 1.165362 -0.245473 || C 0.367420 0.624566 -0.196971 || C -0.681454 2.947484 -0.438157 || C -0.468850 3.629342 0.931112 || H 5.390842 -0.872295 -0.834444 || H 5.368543 -0.644520 0.945467 || H 1.099854 -2.684274 0.239913 || H 1.853240 2.219864 -0.375969 || H 0.116438 3.211933 -1.133007 || H -1.627869 3.273741 -0.869809 || H 0.459807 3.306680 1.390783 || H -0.433500 4.706059 0.795634 || H -1.290348 3.389623 1.599030 || H -3.105727 -2.466753 0.175908 ===================================================================== Nalidixic Acid Coordinates: Atom XYZ C -1.116937 3.295496 0.922756 || C -0.782004 2.663439 -0.445248 || N -0.152626 1.327085 -0.318600 || C 1.232532 1.206599 -0.251419 || C 1.885806 0.052288 -0.082267 || C 1.134895 -1.221520 0.062548 || C -0.355225 -1.078356 0.014309 || C -1.198232 -2.186002 0.149598 || C -2.558698 -2.014578 0.106385 || C -3.077020 -0.720209 -0.071858 || N -2.306913 0.373730 -0.205077 || C -0.957023 0.170341 -0.162177 || C -4.588907 -0.495840 -0.121448 || O 1.698450 -2.313324 0.213763 || C 3.409217 0.050036 -0.041472 || O 4.010609 -1.180781 0.131221 || O 4.072220 1.069701 -0.153275 || H -1.558060 4.275826 0.770157 || H -0.087743 3.299924 -0.995710 || H -1.691104 2.548233 -1.035410 || H 1.785183 2.138073 -0.359176 || H -0.753255 -3.166040 0.287509 || H -3.234030 -2.851595 0.208262 || H -5.053183 -0.834237 0.801727 || H -5.028229 -1.054944 -0.944056 || H -4.801244 0.559012 -0.258043 || H 3.263836 -1.836811 0.193627 || H -1.826155 2.674445 1.460436 || H -0.219901 3.407480 1.524510 ===================================================================== Oxolinic Acid Coordinates: Atom XYZ N 0.735957 1.535653 -0.326695 || C 2.029185 1.022675 -0.242635 || C 2.326770 -0.268079 -0.078795 || C 1.241325 -1.271930 0.042367 || C -0.149509 -0.716808 -0.020742 || C -1.227791 -1.616794 0.100339 || C -2.496568 -1.120663 0.048764 || C -2.720555 0.252752 -0.118714 || C -1.699360 1.154001 -0.238421 || C -0.376153 0.654792 -0.190522 || O -3.716408 -1.808359 0.146580 || C -4.720174 -0.771300 0.024303 || O -4.089385 0.525489 -0.137708 || C 0.569569 3.005070 -0.432585 || C 0.337558 3.690250 0.932781 || O 4.713399 0.084028 -0.110531 || C 3.785561 -0.705233 -0.019369 || O 4.005658 -2.057568 0.145490 || O 1.472450 -2.480041 0.187753 || H 2.825140 1.758848 -0.332506 || H -1.020541 -2.671844 0.230637 || H -1.910509 2.202835 -0.361736 || H -5.358821 -0.976668 -0.851147 || H -5.349985 -0.758446 0.929539 || H 1.479562 3.396958 -0.887108 || H -0.252142 3.222616 -1.114893 || H 1.179173 3.508721 1.594176 || H -0.563182 3.316209 1.408303 || H 0.234905 4.761305 0.786883 || H 3.099841 -2.470890 0.191417 ===================================================================== Pipemidic Acid Coordinates: Atom XYZ N -0.903464 0.494479 -0.588206 || C -1.709217 -0.597016 -0.564851 || N -1.335660 -1.903246 -0.348904 || C -0.020094 -2.074981 -0.156892 || C 0.923660 -1.048655 -0.166360 || C 0.413873 0.232925 -0.393606 || N 1.291403 1.338717 -0.432183 || C 2.652939 1.128141 -0.195087 || C 3.217954 -0.059986 0.034801 || C 2.387236 -1.313416 0.065850 || C 4.710986 -0.072906 0.254475 || O 5.230306 -1.338799 0.495040 || O 5.429267 0.915793 0.232405 || N -3.075945 -0.381467 -0.858349 || C -4.052198 -1.427495 -0.482841 || C -4.604099 -1.186465 0.944003 || N -5.205898 0.173600 1.011749 || C -4.177363 1.208744 0.718981 || C -3.625156 0.983326 -0.710649 || O 2.820883 -2.443654 0.258483 || C 0.765864 2.710283 -0.619640 || C 0.328704 3.368521 0.706823 || H 3.264220 2.027739 -0.218930 || H 1.551309 3.301489 -1.092789 || H -0.081164 2.649266 -1.303015 || H -0.035602 4.372498 0.511139 || H -0.467301 2.792986 1.168254 || H 1.163378 3.430365 1.398736 || H 0.318210 -3.095949 0.020709 || H -4.876447 -1.388167 -1.196889 || H -3.569208 -2.399982 -0.548056 || H -3.795825 -1.319707 1.670826 || H -5.379949 -1.920466 1.163318 || H -2.844868 1.705634 -0.939258 || H -4.438167 1.098070 -1.429467 || H -4.646418 2.191331 0.778259 || H -3.348171 1.184900 1.434130 || H -5.530007 0.322684 1.981695 || H 6.200774 -1.180114 0.615112 ===================================================================== Piromidic Acid Coordinates: Atom XYZ O -5.103031 -1.385915 0.081711 || O -5.300046 0.862813 -0.156872 || O -2.736442 -2.379551 0.161994 || N 1.104751 0.532580 -0.162765 || N 1.496506 -1.889887 0.105179 || N -1.091591 1.376097 -0.279807 || N 3.258145 -0.354703 -0.069534 || C 1.891011 -0.569189 -0.041948 || C 0.171751 -2.054057 0.124452 || C -0.761819 -1.016296 0.005260 || C -2.229574 -1.256311 0.038169 || C -3.055915 -0.021800 -0.088205 || C -2.473781 1.170915 -0.227929 || C -0.228803 0.269950 -0.140642 || C -4.578324 -0.117728 -0.060379 || C -0.540693 2.748899 -0.376846 || C -0.287124 3.386125 1.006094 || C 4.248353 -1.432493 0.105669 || C 5.575597 -0.667952 0.324050 || C 5.364533 0.679324 -0.401254 || C 3.859186 0.981872 -0.213750 || H 0.438412 2.801127 1.562235 || H 0.101802 4.391441 0.875667 || H -1.208101 3.441131 1.578874 || H -1.253508 3.348313 -0.945090 || H 0.391750 2.690925 -0.938263 || H -3.077616 2.071290 -0.322079 || H -0.193712 -3.074812 0.241384 || H 3.986562 -2.067165 0.954258 || H 4.293357 -2.065352 -0.785593 || H 5.733759 -0.499366 1.386433 || H 6.427943 -1.217750 -0.065010 || H 5.989930 1.470021 0.003599 || H 5.589707 0.573248 -1.459597 || H 3.681050 1.586833 0.680510 || H 3.430331 1.510993 -1.067047 || H -4.316585 -1.995827 0.137106 ===================================================================== Rosoxacin Coordinates: Atom XYZ O 5.266592 -1.438059 0.170959 || O 5.506062 0.779234 -0.250299 || O 2.871275 -2.368296 0.343493 || N 1.311748 1.371572 -0.398257 || N -6.148102 0.066677 -0.061908 || C 2.684738 1.136333 -0.333307 || C 3.246226 -0.051844 -0.098657 || C 2.394800 -1.245836 0.130804 || C 0.917896 -0.986744 0.087818 || C 0.030230 -2.045496 0.301744 || C -1.329109 -1.855398 0.272623 || C -1.848370 -0.573665 0.032201 || C -0.981809 0.483906 -0.177453 || C 0.409334 0.294974 -0.158583 || C 4.764927 -0.174938 -0.071036 || C 0.845807 2.765274 -0.592035 || C 0.519405 3.486597 0.734885 || C -3.339038 -0.349665 0.001483 || C -3.917160 0.798919 0.536212 || C -5.293071 0.960821 0.486876 || C -5.565646 -1.041148 -0.577408 || C -4.201079 -1.285657 -0.564697 || H -0.269127 2.971867 1.273955 || H 1.400162 3.529348 1.368252 || H 0.192923 4.500650 0.524832 || H 1.642119 3.299219 -1.110813 || H -0.023355 2.762209 -1.249860 || H 3.311274 2.009653 -0.502664 || H 4.469565 -2.025436 0.280158 || H 0.449915 -3.026441 0.494082 || H -1.999257 -2.684713 0.449324 || H -1.388452 1.462801 -0.369204 || H -3.817581 -2.195011 -1.006206 || H -6.239521 -1.767252 -1.024668 || H -5.746629 1.853664 0.909321 || H -3.307464 1.560065 1.002593 ===================================================================== Ciprofloxacin Coordinates: Atom XYZ F -2.090236 -2.835043 -0.513554 || O 2.975890 -2.538761 -0.301117 || C 0.630032 0.246793 0.017665 || O 5.392962 -1.738775 0.052556 || C -1.677968 -0.496533 -0.134039 || C 3.440626 -0.236041 0.129512 || C 2.934029 0.990307 0.274783 || C 1.082058 -1.061808 -0.147558 || C 2.543281 -1.391348 -0.130209 || C 0.144822 -2.088253 -0.319247 || N -3.110586 -0.275047 -0.190106 || C -3.539823 1.145047 -0.250391 || C -5.055819 1.205823 -0.541391 || N -5.791951 0.505299 0.543063 || C -5.381016 -0.923059 0.572466 || C -3.867901 -1.010405 0.864441 || N 1.576828 1.303589 0.174956 || C -0.750971 0.512089 0.032678 || O 5.724474 0.468694 0.462107 || C 4.946819 -0.445308 0.234175 || C 1.139122 2.678389 0.421148 || C 0.505471 3.481541 -0.690263 || C 1.887272 3.821807 -0.215843 || C -1.202791 -1.824821 -0.325208 || H 0.499534 -3.102417 -0.459143 || H -1.082343 1.523650 0.183280 || H 0.754112 2.844029 1.424945 || H 0.413461 3.009782 -1.658496 || H -0.313781 4.138816 -0.434042 || H 2.712576 3.587128 -0.873104 || H 2.033100 4.714134 0.376929 || H 3.591038 1.834238 0.471485 || H -3.554050 -2.052560 0.854360 || H -3.667080 -0.594469 1.856919 || H -5.592087 -1.435264 -0.371538 || H -5.931628 -1.429433 1.366148 || H -5.247112 0.766134 -1.525402 || H -5.376622 2.247974 -0.565468 || H -2.999645 1.641900 -1.055792 || H -3.334868 1.676630 0.684000 || H 4.574749 -2.281319 -0.118269 || H -6.797330 0.534957 0.305105 ===================================================================== Enoxacin Coordinates: Atom XYZ F -1.941182 -2.900755 -0.055375 || O 3.130399 -2.345410 0.076696 || O 5.648931 1.079517 -0.054412 || O 5.528039 -1.188092 0.125878 || N 1.458873 1.418504 -0.260628 || N -0.729051 0.539238 -0.215765 || N -2.971103 -0.263459 -0.280703 || N -5.719742 0.668375 0.192342 || C 2.836578 1.237436 -0.174731 || C 3.451547 0.054807 -0.064408 || C 2.658619 -1.217155 -0.009377 || C 1.165567 -0.988985 -0.068725 || C 0.281748 -2.070414 -0.018632 || C -1.075108 -1.855151 -0.075273 || C -1.555156 -0.517605 -0.163798 || C 0.609427 0.282396 -0.178830 || C 0.886043 2.782785 -0.300231 || C 0.566605 3.339242 1.104365 || C 4.957475 0.072694 -0.002436 || C -3.807039 -0.887762 0.783681 || C -5.305916 -0.740520 0.420792 || C -4.824572 1.290531 -0.818137 || C -3.318505 1.168322 -0.470657 || H 3.422822 2.153076 -0.216228 || H 0.676853 -3.077870 0.052062 || H 1.607983 3.427054 -0.804230 || H -0.022553 2.745649 -0.900966 || H 1.463611 3.378767 1.715160 || H 0.162953 4.343219 1.014424 || H -0.167363 2.711800 1.599620 || H -3.550050 -1.942412 0.856128 || H -3.616063 -0.420049 1.755914 || H -5.508181 -1.305570 -0.489273 || H -5.913623 -1.158131 1.224099 || H -5.008809 0.805037 -1.776695 || H -5.087169 2.344443 -0.914437 || H -2.721051 1.566143 -1.289082 || H -3.092268 1.756420 0.424709 || H -5.573921 1.176361 1.082283 || H 6.501791 -1.007593 0.151259 ===================================================================== Nadifloxacin Coordinates: Atom XYZ F -1.745991 -2.720936 0.206225 || O 6.189044 0.408381 -0.159295 || O 5.776807 -1.814959 0.032838 || O 3.316956 -2.569563 0.128009 || O -6.892307 0.241497 -0.089460 || N 2.053386 1.331050 -0.198834 || N -2.673283 -0.021293 -0.052425 || C 3.401032 0.991258 -0.169675 || C 3.871369 -0.256105 -0.074580 || C 2.930937 -1.397097 0.032710 || C 1.475922 -1.024038 0.017204 || C 0.518288 -2.035770 0.115530 || C -0.823437 -1.729522 0.101299 || C -1.249899 -0.385044 -0.021667 || C -0.308540 0.626247 -0.117261 || C 1.068188 0.307472 -0.091865 || C 1.680719 2.770187 -0.169570 || C 0.325240 2.955007 -0.887387 || C -0.766429 2.077412 -0.250854 || C 1.686583 3.320937 1.278820 || C 5.374857 -0.498273 -0.073292 || C -3.391144 -0.658535 -1.195187 || C -4.831449 -0.110413 -1.280336 || C -5.595365 -0.359478 0.041590 || C -4.787197 0.232143 1.227672 || C -3.348829 -0.327188 1.242024 || H 4.936088 -2.346443 0.087966 || H 4.090807 1.829879 -0.243163 || H 0.846564 -3.063942 0.204650 || H -1.030304 2.469294 0.730735 || H 0.039601 4.003051 -0.845239 || H 0.985846 2.780716 1.906153 || H 2.677996 3.225021 1.710776 || H 1.412660 4.371338 1.273158 || H -7.343511 0.032180 0.767710 || H -1.670121 2.109923 -0.853105 || H 0.449164 2.684385 -1.933567 || H 2.449192 3.298761 -0.738441 || H -3.416567 -1.748302 -1.100144 || H -2.851470 -0.416482 -2.111239 || H -5.356420 -0.590476 -2.103115 || H -4.804351 0.958798 -1.475851 || H -5.275212 -0.007331 2.170760 || H -4.754534 1.314628 1.130521 || H -3.374470 -1.403665 1.439927 || H -2.778707 0.144728 2.042978 || H -5.688140 -1.443975 0.193525 ===================================================================== Fleroxacin Coordinates: Atom XYZ F -1.775757 -2.821387 0.717691 || F -0.894281 1.667067 -0.570716 || F 2.536744 3.358372 1.326553 || N 1.928628 1.169999 -0.560253 || N -2.805054 -0.373865 0.166717 || N -5.565016 0.299804 -0.366025 || C 5.279461 -0.594806 -0.227439 || C 3.772708 -0.366801 -0.217927 || C 2.849605 -1.477489 0.111093 || C 1.390771 -1.119128 0.087910 || C 0.959260 0.170291 -0.228562 || C 3.284328 0.840339 -0.508326 || C 1.592343 2.598040 -0.772327 || C 1.384083 3.375100 0.561446 || C -0.440694 0.429175 -0.238671 || C -1.366080 -0.556985 0.087593 || C -0.882443 -1.850794 0.406449 || C 0.463887 -2.119666 0.396027 || C -3.551100 -1.039851 -0.936041 || C -5.054706 -1.080834 -0.586088 || C -4.808903 0.927872 0.751358 || C -3.309936 1.004229 0.384472 || C -7.017423 0.270644 -0.057932 || O 5.701861 -1.870743 0.089780 || O 6.077484 0.288594 -0.499342 || O 3.248182 -2.616031 0.385951 || H 3.963391 1.656903 -0.744206 || H 0.693776 2.679167 -1.380238 || H 2.420500 3.044960 -1.321844 || H 1.106775 4.409792 0.317797 || H 0.554335 2.926460 1.123130 || H 0.828387 -3.109429 0.640434 || H -3.178537 -2.057555 -1.047957 || H -3.412024 -0.513627 -1.886230 || H -5.603483 -1.525961 -1.416617 || H -5.199608 -1.713684 0.295502 || H -4.926161 0.372919 1.687826 || H -5.191194 1.937460 0.904659 || H -3.195946 1.634298 -0.501648 || H -2.755753 1.458463 1.205945 || H -7.552408 -0.173782 -0.895317 || H -7.375349 1.289522 0.078874 || H -7.249633 -0.302047 0.844233 || H 4.871471 -2.392467 0.261508 ===================================================================== Lomefloxacin Coordinates: Atom XYZ F -1.730004 -2.710474 -0.318528 || F -0.816185 1.952014 -0.265927 || O 6.138390 0.555157 0.152862 || O 5.746393 -1.680476 0.142033 || O 3.294766 -2.460674 -0.020689 || N 2.005377 1.449488 -0.169252 || N -2.740037 -0.196114 -0.443473 || N -5.473975 0.612518 -0.120562 || C 3.351724 1.108887 -0.052484 || C 3.832264 -0.135587 -0.003743 || C 2.903208 -1.287031 -0.054459 || C 1.448626 -0.924748 -0.145024 || C 0.514139 -1.964794 -0.180982 || C -0.829251 -1.698641 -0.271604 || C -1.302794 -0.362779 -0.311851 || C -0.370718 0.668118 -0.259106 || C 1.027560 0.405847 -0.189193 || C -3.492997 -0.532365 0.796721 || C -5.000584 -0.673183 0.467603 || C -5.818717 -0.996250 1.735575 || C -4.728039 0.903535 -1.373194 || C -3.229770 1.072543 -1.038103 || C 1.668386 2.896047 -0.113193 || C 1.333048 3.383061 1.313771 || C 5.334609 -0.363148 0.103184 || H 4.912570 -2.222601 0.087088 || H 4.035845 1.953941 -0.014380 || H 0.871165 -2.986392 -0.149558 || H -3.359775 0.235544 1.565799 || H -3.118024 -1.478124 1.185840 || H -5.108654 -1.497793 -0.246943 || H -6.870650 -1.104025 1.488414 || H -5.717280 -0.198408 2.464425 || H -5.475231 -1.924555 2.181862 || H -4.841647 0.111232 -2.119835 || H -5.111205 1.831752 -1.798808 || H -2.667693 1.275595 -1.949717 || H -3.113420 1.922831 -0.361000 || H 0.835904 3.093094 -0.785860 || H 2.537474 3.435137 -0.490220 || H 1.137086 4.450795 1.293307 || H 2.164537 3.194567 1.986228 || H 0.452179 2.876779 1.694836 || H -6.467597 0.486388 -0.375536 ===================================================================== Sweidan Coordinates: Atom XYZ S 3.135023 4.303603 -0.917194 || Cl -5.990728 -0.817954 -2.154111 || Cl 4.932519 -5.238665 -2.174838 || F -3.648783 0.546460 -3.376598 || O -1.561924 2.811128 -0.396359 || O 1.633299 0.800665 2.266497 || O 1.576929 -2.366366 2.312187 || O 1.996164 -1.203109 0.367290 || N -2.568087 -1.445281 1.721424 || N 0.651581 3.358552 -0.730674 || N 2.269849 2.415466 0.752029 || C -2.898485 -0.865219 0.449799 || C -1.914837 -0.126978 -0.227162 || C -0.600325 0.097550 0.474213 || C -0.223227 -1.099561 1.287170 || C -1.200985 -1.766669 1.895371 || C -4.153985 -1.058939 -0.133206 || C -4.402233 -0.564534 -1.397231 || C -3.406482 0.108018 -2.119557 || C -2.171931 0.316258 -1.523189 || C 0.087234 1.246765 0.456138 || C -0.391103 2.501137 -0.237343 || C 2.005885 3.338252 -0.297295 || C 1.356385 1.427180 1.253441 || C 0.204911 4.455560 -1.622749 || C -0.144320 5.752390 -0.861395 || C 3.589939 2.462954 1.425104 || C 3.652424 3.520413 2.547878 || C -3.550361 -2.277506 2.416636 || C -3.546828 -2.265186 3.923761 || C -4.666186 -1.602983 3.175572 || C 1.192806 -1.617980 1.431484 || C 3.351223 -1.681716 0.463608 || C 3.518558 -3.123293 -0.079125 || C 3.087789 -3.238283 -1.556152 || C 3.206389 -4.672327 -2.113474 || H -0.990262 -2.598226 2.562904 || H -4.925584 -1.606272 0.387162 || H -1.408811 0.832116 -2.089963 || H 1.002287 4.648266 -2.340387 || H -0.673001 4.096870 -2.159819 || H -0.469248 6.511617 -1.566149 || H 0.724104 6.125255 -0.327466 || H -0.945194 5.572928 -0.150965 || H 4.346993 2.675619 0.670328 || H 3.772760 1.473074 1.841634 || H 4.634223 3.502587 3.011074 || H 2.906338 3.312762 3.308652 || H 3.477953 4.513414 2.145590 || H -3.780589 -3.222277 1.928573 || H -3.740253 -3.198430 4.434160 || H -2.825929 -1.628065 4.416904 || H -4.692552 -0.522324 3.165940 || H -5.639225 -2.074316 3.167136 || H 3.954573 -0.992472 -0.134290 || H 3.703396 -1.640383 1.498715 || H 2.932697 -3.807483 0.530797 || H 4.564128 -3.405508 0.020451 || H 3.684013 -2.567049 -2.170933 || H 2.045914 -2.936328 -1.656245 || H 2.824859 -4.724655 -3.133586 || H 2.661983 -5.385497 -1.493750 ===================================================================== Hashimoto Coordinates: Atom XYZ F 1.812336 -2.973370 -0.101752 || O -6.202423 -0.031194 -0.085655 || O -5.732079 -2.247427 -0.216037 || O -3.255974 -2.945674 -0.207719 || O 5.849018 -1.902523 0.017873 || N -2.092377 0.991531 0.047778 || N 2.665614 -0.237512 0.028818 || C -3.430660 0.617605 0.018033 || C -3.868342 -0.641828 -0.077043 || C -2.899115 -1.762725 -0.127935 || C -1.454417 -1.355445 -0.074967 || C -0.469023 -2.344056 -0.114616 || C 0.863844 -2.002066 -0.072628 || C 1.253013 -0.642417 -0.000965 || C 0.283157 0.345936 0.040492 || C -1.082686 -0.012212 0.012438 || C -1.751002 2.411551 0.330735 || C -0.417585 2.753500 -0.390426 || C 0.702404 1.813948 0.105532 || C -1.755248 2.678164 1.857553 || C -5.364768 -0.919611 -0.125309 || C 3.405364 -0.693862 -1.185668 || C 4.825575 -0.090374 -1.187063 || C 5.600289 -0.489633 0.092399 || C 4.765698 -0.107286 1.345194 || C 3.346866 -0.709274 1.270196 || C -0.051909 4.252858 -0.240268 || C 1.042261 4.710954 -1.224885 || H -4.877554 -2.759536 -0.230838 || H -4.141966 1.439989 0.065106 || H -0.767598 -3.383157 -0.177110 || H -1.571848 3.728131 2.057544 || H -2.724480 2.416713 2.271009 || H -0.998556 2.087839 2.362515 || H 1.977653 4.191342 -1.044618 || H 0.739396 4.523885 -2.250789 || H 1.221250 5.776056 -1.112234 || H 0.278352 4.449732 0.777063 || H -0.946603 4.848983 -0.410689 || H -2.545616 3.010223 -0.120062 || H 0.976253 2.073193 1.127458 || H 1.595431 1.943555 -0.497800 || H 2.760407 -0.378705 2.128200 || H 3.410751 -1.801153 1.305121 || H 3.473229 -1.784176 -1.233516 || H 2.859082 -0.349969 -2.064591 || H 4.761123 0.993766 -1.238864 || H 5.367179 -0.441974 -2.062421 || H 5.261989 -0.461460 2.247118 || H 4.697653 0.976042 1.405433 || H 6.377361 -2.099921 0.832258 || H 6.548580 0.064030 0.119920 || H -0.585792 2.550965 -1.448105 ===================================================================== Ofloxacin Coordinates: Atom XYZ F 1.413183 -3.144926 0.236584 || O -3.625551 -2.371155 0.096098 || O -5.965245 -1.293529 0.008420 || O -6.073364 0.966473 -0.162953 || O 0.989265 1.592987 -0.177548 || N -1.858788 1.325094 -0.201933 || N 2.670119 -0.732556 0.019763 || N 5.320990 0.433201 -0.045827 || C -5.389164 -0.042415 -0.085266 || C -3.240294 1.176747 -0.170695 || H -3.810023 2.102023 -0.236679 || C -3.865762 -0.001270 -0.085086 || C -3.083791 -1.262050 0.014394 || C -0.761476 -2.210017 0.120539 || H -1.206759 -3.193116 0.202746 || C 0.611986 -2.059052 0.126085 || C 1.205464 -0.783304 0.010619 || C 0.378461 0.329966 -0.103891 || C -1.025542 0.178638 -0.091377 || C -1.588467 -1.092147 0.011906 || C -1.234829 2.665944 -0.146865 || H -1.861783 3.346569 -0.727660 || C 0.146735 2.547192 -0.841937 || H -0.000816 2.274767 -1.893203 || H 0.668003 3.506572 -0.801026 || C -1.110294 3.190493 1.303867 || H -2.085309 3.214607 1.780814 || H -0.701971 4.196314 1.295424 || H -0.451501 2.551953 1.883900 || C 6.803036 0.342660 -0.023253 || H 7.184536 0.914213 0.821007 || H 7.202784 0.772712 -0.939908 || H 7.165748 -0.685389 0.063116 || C 3.236594 -0.184530 -1.244458 || H 2.967191 0.864811 -1.390561 || H 2.840246 -0.762426 -2.080183 || C 4.774416 -0.318909 -1.208436 || H 5.043119 -1.379603 -1.169197 || H 5.194191 0.102928 -2.122246 || C 4.749506 -0.124586 1.210586 || H 5.150385 0.439195 2.053572 || H 5.018633 -1.177103 1.346996 || C 3.211292 0.009221 1.193407 || H 2.797745 -0.431336 2.101349 || H 2.937811 1.067586 1.167226 || H -5.205193 -1.934802 0.058252 ===================================================================== Pefloxacin Coordinates: Atom XYZ F -1.576090 -2.787436 0.321980 || O 5.853217 -1.365405 0.215861 || O 6.122896 0.856680 -0.158195 || O 3.447943 -2.279201 0.299399 || N 1.941144 1.488042 -0.420464 || N -2.677183 -0.097637 -0.231484 || N -5.527076 0.063461 0.247867 || C 3.308242 1.239476 -0.319263 || C 3.853031 0.041988 -0.088929 || C 2.986822 -1.149069 0.093030 || C 1.514143 -0.876136 0.010290 || C 0.614893 -1.927248 0.180210 || C -0.750634 -1.727292 0.126638 || C -1.261546 -0.430532 -0.120540 || C -0.362352 0.609270 -0.292892 || C 1.022957 0.413854 -0.227961 || C 1.489932 2.887038 -0.607760 || C 1.122815 3.589334 0.718733 || C 5.368761 -0.094059 -0.018372 || C -3.585095 -1.204070 -0.629976 || C -4.973364 -0.611238 -0.957750 || C -4.612890 1.163164 0.658458 || C -3.211851 0.594236 0.974146 || C -6.884499 0.596245 -0.031480 || H 5.048432 -1.947935 0.290089 || H 3.947363 2.109656 -0.454540 || H 1.003674 -2.920768 0.370221 || H -0.768132 1.588748 -0.485712 || H 0.642728 2.899001 -1.293621 || H 2.305924 3.424517 -1.091131 || H 0.313063 3.071114 1.221751 || H 0.809616 4.608670 0.514154 || H 1.981519 3.616251 1.382536 || H -3.696859 -1.953573 0.157520 || H -3.177567 -1.692761 -1.515053 || H -4.885112 0.075992 -1.805571 || H -5.649000 -1.417762 -1.243861 || H -5.018436 1.636181 1.553449 || H -4.522572 1.928998 -0.119037 || H -2.540871 1.409897 1.242251 || H -3.281167 -0.085966 1.829442 || H -7.278026 1.065184 0.868646 || H -7.542072 -0.225920 -0.308088 || H -6.894518 1.333983 -0.838699 ===================================================================== Sparfloxacin Coordinates: Atom XYZ F -0.739259 1.767884 -0.650907 || F -1.580926 -2.773976 0.517901 || O 6.216002 0.596517 -0.512282 || O 5.871440 -1.617856 -0.101298 || O 3.472854 -2.310762 0.810724 || N 2.072099 1.375002 -0.326148 || N 1.059624 -3.350016 0.584569 || N -2.594808 -0.105501 -0.264495 || N -5.480957 0.270754 -0.008755 || C 3.425193 1.051727 -0.406245 || C 3.941322 -0.147358 -0.127161 || C 3.051883 -1.259416 0.327311 || C 1.574843 -0.972193 0.169168 || C 1.116950 0.321328 -0.145140 || C -0.258561 0.549122 -0.288114 || C -1.198817 -0.470165 -0.070052 || C -0.731593 -1.741113 0.263942 || C 0.643411 -2.002562 0.359420 || C -3.140867 0.739682 0.832726 || C -4.514055 1.327140 0.401985 || C -4.883927 -0.611507 -1.051116 || C -3.524662 -1.214051 -0.597132 || C -5.888634 -1.722168 -1.422958 || C -5.131827 2.182475 1.528215 || C 1.670797 2.761850 -0.576956 || C 1.065311 3.582994 0.535506 || C 2.458207 3.878573 0.063187 || C 5.433148 -0.309027 -0.265039 || H 4.076487 1.869912 -0.703981 || H 2.030706 -3.356964 0.924085 || H 0.423002 -3.833744 1.227739 || H -2.443912 1.553897 1.025060 || H -3.257781 0.166223 1.759472 || H -4.343004 1.958680 -0.472187 || H -4.698940 0.011380 -1.928581 || H -3.691713 -1.883334 0.252070 || H -3.094070 -1.799907 -1.408387 || H -5.497613 -2.333254 -2.230697 || H -6.083063 -2.365137 -0.569416 || H -6.827169 -1.280375 -1.741806 || H -5.304078 1.581402 2.416404 || H -6.081720 2.593210 1.201642 || H -4.469135 3.001342 1.791104 || H 1.295434 2.942252 -1.581459 || H 0.956986 3.111391 1.502231 || H 0.266535 4.264970 0.279880 || H 2.633808 4.766773 -0.527491 || H 3.274878 3.616786 0.720769 || H -5.659257 -0.319232 0.822671 || H 6.852474 -1.558299 -0.224690 ===================================================================== Moxifloxacin Coordinates: Atom XYZ F 0.945480 -3.281221 -0.464702 || N -2.256377 1.259957 0.174352 || N 2.255197 -0.704736 0.013506 || N 5.379282 0.890406 -1.200783 || O -6.333205 -1.435153 0.137538 || O -6.456652 0.787370 0.579189 || O -3.999771 -2.440506 -0.287669 || O 0.602241 1.462712 0.439578 || C -3.635392 1.064717 0.285398 || C -4.253665 -0.113011 0.180222 || C -3.467239 -1.338412 -0.104083 || C -1.980072 -1.144045 -0.125816 || C -1.161347 -2.260261 -0.278061 || C 0.212213 -2.152683 -0.280088 || C 0.829984 -0.894634 -0.068032 || C 0.005009 0.217763 0.145833 || C -1.402257 0.117891 0.052149 || C -5.768702 -0.188594 0.322219 || C -1.771526 2.637751 0.027156 || C -1.132094 3.081601 -1.264882 || C -2.500694 3.578360 -0.902810 || C 0.939623 1.526349 1.840252 || C 2.855127 0.354333 -0.852391 || C 4.309356 -0.135935 -1.147775 || C 5.703720 1.492382 0.117130 || C 6.156816 0.382664 1.086358 || C 5.022924 -0.643225 1.276120 || C 4.560757 -1.230876 -0.077359 || C 3.164415 -1.879839 0.027321 || H -5.571941 -2.045833 -0.061595 || H -4.212790 1.969632 0.461306 || H -1.621652 -3.231404 -0.413729 || H -1.380223 3.071463 0.942967 || H -1.060058 2.355035 -2.062140 || H -0.290530 3.756858 -1.201756 || H -2.618569 4.603915 -0.581966 || H -3.338243 3.193599 -1.467186 || H 0.052011 1.450823 2.475648 || H 1.408886 2.497311 2.010542 || H 1.642424 0.739707 2.125509 || H 2.852637 1.312881 -0.333902 || H 2.291499 0.481055 -1.778961 || H 4.301964 -0.619460 -2.126956 || H 4.860944 2.036242 0.555992 || H 6.511208 2.208847 -0.038848 || H 6.427627 0.820197 2.044846 || H 7.038065 -0.107579 0.679080 || H 4.179288 -0.157196 1.760353 || H 5.351418 -1.451706 1.925482 || H 5.298829 -1.945185 -0.435857 || H 3.002435 -2.548668 -0.821034 || H 3.030386 -2.451219 0.946416 || H 5.065702 1.643121 -1.833680 ===================================================================== Norfloxacin Coordinates: Atom XYZ F -1.952834 -2.793370 -0.059295 || N 1.599363 1.501027 -0.243259 || N -3.045766 -0.252225 -0.269198 || N -5.753413 0.581512 0.285202 || O 5.497986 -1.419954 0.084801 || O 5.780524 0.828701 -0.040052 || O 3.092837 -2.325528 0.057761 || C 2.966300 1.239663 -0.164747 || C 3.506498 0.022410 -0.069365 || C 2.634943 -1.177764 -0.023769 || C 0.259264 -1.957054 -0.033547 || C -1.095251 -1.741156 -0.085704 || C -1.607821 -0.416050 -0.170118 || C -0.711300 0.632040 -0.213746 || C 0.679138 0.413711 -0.176818 || C 1.166033 -0.890639 -0.079283 || C 5.021544 -0.127973 -0.008925 || C 1.156038 2.914993 -0.267246 || C 0.792615 3.462204 1.131459 || C -3.516902 1.109919 -0.625257 || C -5.032211 1.061943 -0.922152 || C -5.300448 -0.796123 0.612105 || C -3.787201 -0.774576 0.915489 || H 4.689052 -2.002093 0.090703 || H 0.645557 -2.967270 0.031502 || H -1.084207 1.637890 -0.271864 || H 1.651331 3.406428 1.793416 || H 0.486874 4.500571 1.045826 || H -0.020833 2.895257 1.572138 || H 1.975788 3.499600 -0.685089 || H 0.310289 3.012372 -0.947893 || H 3.607324 2.118127 -0.198014 || H -3.604938 -0.155139 1.799484 || H -3.442196 -1.785897 1.122652 || H -5.840529 -1.142097 1.494212 || H -5.490392 -1.500304 -0.204028 || H -5.383966 2.065693 -1.163612 || H -5.204033 0.420529 -1.792342 || H -3.334226 1.831429 0.177101 || H -2.987028 1.443489 -1.517078 || H -6.757866 0.530509 0.046995 ===================================================================== Method RS-VWN5 basis 6-311+G(2d,2p) results ===================================================================== Cinoxacin Coordinates: Atom XYZ N -0.771233 1.443367 -0.294315 || N -2.003110 1.005528 -0.240988 || O -3.878112 -1.959176 0.126280 || O -4.585344 0.143426 -0.145638 || O -1.443678 -2.475485 0.206165 || O 3.664648 -1.692862 0.169993 || O 3.978135 0.558446 -0.113809 || C -3.694307 -0.661315 -0.037990 || C -2.244953 -0.269298 -0.078317 || C -1.204174 -1.254180 0.053351 || C 0.134338 -0.742385 -0.001126 || C 1.218206 -1.626944 0.118686 || C 2.462241 -1.085417 0.058052 || C 4.645546 -0.698058 -0.058039 || C 2.659242 0.291748 -0.112349 || C 1.632279 1.180376 -0.226214 || C 0.332316 0.638742 -0.174003 || C -0.647920 2.885152 -0.417751 || C -0.370916 3.543671 0.908252 || H 5.147440 -0.884726 -1.025430 || H 5.366841 -0.690772 0.774818 || H 1.010488 -2.691174 0.254816 || H 1.819796 2.247661 -0.343915 || H 0.131983 3.107201 -1.164591 || H -1.611578 3.213696 -0.830010 || H 0.569105 3.186090 1.355716 || H -0.298225 4.633883 0.785319 || H -1.188971 3.332912 1.612844 || H -2.943065 -2.404388 0.188307 ===================================================================== Nalidixic Acid Coordinates: Atom XYZ C -1.213442 3.163650 0.914468 || C -0.784372 2.613445 -0.419400 || N -0.144308 1.314531 -0.289318 || C 1.191690 1.212374 -0.241234 || C 1.861717 0.037181 -0.073376 || C 1.142298 -1.186608 0.070813 || C -0.298509 -1.063865 0.021252 || C -1.128053 -2.173091 0.145397 || C -2.489542 -2.006836 0.093380 || C -3.016931 -0.720776 -0.085046 || N -2.237799 0.347298 -0.202939 || C -0.920636 0.182139 -0.153659 || C -4.479803 -0.492031 -0.148960 || O 1.707735 -2.293461 0.228740 || C 3.344689 0.076802 -0.047928 || O 3.908565 -1.102945 0.118309 || O 3.959526 1.115128 -0.170369 || H -1.670254 4.156053 0.788605 || H -0.058772 3.273396 -0.917764 || H -1.654472 2.482487 -1.079265 || H 1.776884 2.133578 -0.348770 || H -0.650615 -3.148845 0.281022 || H -3.168284 -2.857781 0.187830 || H -5.044114 -1.430516 -0.069748 || H -4.746704 0.007342 -1.093129 || H -4.796178 0.182134 0.662423 || H 3.141162 -1.799212 0.193396 || H -1.958606 2.499116 1.376036 || H -0.356533 3.265362 1.597491 ===================================================================== Oxolinic Acid Coordinates: Atom XYZ N 0.737178 1.513211 -0.293325 || C 1.989025 1.033313 -0.242072 || C 2.284560 -0.284184 -0.074084 || C 1.236651 -1.240574 0.060389 || C -0.109265 -0.718890 0.005538 || C -1.176504 -1.623547 0.125768 || C -2.435500 -1.116845 0.062800 || C -2.664270 0.250510 -0.108214 || C -1.654743 1.161707 -0.218637 || C -0.341074 0.659658 -0.166517 || O -3.627009 -1.751074 0.194350 || C -4.616137 -0.790489 -0.120232 || O -3.991686 0.489499 -0.096933 || C 0.536550 2.945854 -0.408753 || C 0.214629 3.593242 0.913358 || O 4.606827 0.131438 -0.156223 || C 3.713212 -0.682130 -0.040380 || O 3.903698 -1.974659 0.125442 || O 1.461739 -2.466965 0.215692 || H 2.814991 1.746600 -0.344177 || H -0.940061 -2.681688 0.265138 || H -1.873916 2.223110 -0.336254 || H -5.011356 -0.979933 -1.137371 || H -5.415622 -0.819983 0.635385 || H 1.464910 3.359280 -0.829706 || H -0.252972 3.129072 -1.156194 || H 1.037920 3.443450 1.627632 || H -0.699483 3.172704 1.358912 || H 0.066240 4.675306 0.784789 || H 2.957738 -2.412052 0.192718 ===================================================================== Pipemidic Acid Coordinates: Atom XYZ N -0.804915 0.472933 -0.393931 || C -1.615418 -0.591613 -0.325502 || N -1.210871 -1.869530 -0.143740 || C 0.081792 -2.062278 -0.018417 || C 1.025594 -1.037256 -0.062696 || C 0.489318 0.237009 -0.261067 || N 1.342424 1.316779 -0.325892 || C 2.665152 1.118868 -0.185532 || C 3.261940 -0.091207 0.009205 || C 2.453597 -1.303556 0.089713 || C 4.721003 -0.030308 0.118981 || O 5.309032 -1.214094 0.298584 || O 5.358793 1.005590 0.053495 || N -2.940970 -0.378743 -0.445826 || C -3.906313 -1.445534 -0.376370 || C -4.941004 -1.126772 0.675646 || N -5.532053 0.158877 0.391319 || C -4.540074 1.204678 0.423581 || C -3.496889 0.934235 -0.634298 || O 2.882743 -2.438240 0.265895 || C 0.798763 2.652432 -0.483962 || C 0.262861 3.203281 0.811460 || H 3.306122 2.006858 -0.238947 || H 1.607725 3.279858 -0.887432 || H -0.001810 2.591435 -1.237269 || H -0.129581 4.220098 0.663347 || H -0.554620 2.567019 1.182586 || H 1.050077 3.248819 1.579199 || H 0.448341 -3.086730 0.130365 || H -4.408226 -1.538348 -1.358855 || H -3.364856 -2.375781 -0.156267 || H -4.440198 -1.153924 1.672143 || H -5.722036 -1.902689 0.665445 || H -2.675404 1.662587 -0.591853 || H -3.975452 0.982157 -1.631793 || H -5.019830 2.175753 0.224648 || H -4.021152 1.271192 1.409847 || H -6.308681 0.360567 1.021762 || H 6.267809 -1.009007 0.351323 ===================================================================== Piromidic Acid Coordinates: Atom XYZ O -4.969192 -1.322797 0.045356 || O -5.169286 0.893006 -0.192470 || O -2.702398 -2.366051 0.166102 || N 1.066583 0.521131 -0.139957 || N 1.448339 -1.838856 0.127249 || N -1.079437 1.366631 -0.244485 || N 3.175891 -0.351481 -0.056449 || C 1.858281 -0.553966 -0.023972 || C 0.152859 -2.030326 0.146263 || C -0.781841 -0.996925 0.021375 || C -2.199798 -1.223742 0.043056 || C -3.003637 -0.042313 -0.086525 || C -2.412775 1.173910 -0.218120 || C -0.235956 0.288475 -0.120290 || C -4.486144 -0.103812 -0.084155 || C -0.524109 2.705271 -0.335346 || C -0.164439 3.256087 1.018936 || C 4.157350 -1.406905 0.097149 || C 5.440818 -0.634798 0.330507 || C 5.232214 0.625140 -0.489864 || C 3.772827 0.952518 -0.242705 || H 0.602270 2.624897 1.492288 || H 0.238851 4.274855 0.924054 || H -1.044909 3.297164 1.678045 || H -1.276747 3.328100 -0.841597 || H 0.368316 2.642981 -0.976120 || H -3.054055 2.058195 -0.315292 || H -0.221467 -3.055296 0.266302 || H 3.871381 -2.081792 0.916853 || H 4.207633 -2.019576 -0.822147 || H 5.533001 -0.378068 1.399143 || H 6.334504 -1.205907 0.044514 || H 5.902851 1.450211 -0.213762 || H 5.389418 0.407391 -1.559423 || H 3.634799 1.569058 0.666096 || H 3.280576 1.487349 -1.070186 || H -4.152947 -1.966479 0.116985 ===================================================================== Rosoxacin Coordinates: Atom XYZ O 5.145908 -1.368894 0.131901 || O 5.378616 0.818662 -0.278800 || O 2.855065 -2.354216 0.339577 || N 1.307361 1.361115 -0.346782 || N -6.031797 0.057275 -0.084636 || C 2.631123 1.146864 -0.314571 || C 3.200339 -0.069304 -0.090036 || C 2.379636 -1.214053 0.131027 || C 0.950537 -0.976989 0.095574 || C 0.069067 -2.038900 0.287810 || C -1.287747 -1.843686 0.252975 || C -1.812359 -0.562513 0.029459 || C -0.947174 0.501590 -0.158388 || C 0.434445 0.311134 -0.134674 || C 4.681567 -0.156177 -0.089887 || C 0.811759 2.712554 -0.536072 || C 0.392135 3.360482 0.758023 || C -3.258898 -0.347907 -0.004635 || C -3.832379 0.847072 0.419439 || C -5.206270 0.998653 0.361222 || C -5.485790 -1.085051 -0.488394 || C -4.124809 -1.334383 -0.466278 || H 1.624598 3.280816 -1.011969 || H -0.015565 2.681924 -1.263886 || H -0.405424 2.788945 1.257013 || H 1.242850 3.427990 1.452340 || H 0.020069 4.378763 0.573909 || H -1.364333 1.492871 -0.351105 || H -1.971110 -2.678892 0.428086 || H 0.515924 -3.020966 0.470945 || H 3.291873 2.005797 -0.483275 || H 4.321625 -1.990650 0.256469 || H -3.211241 1.650481 0.826945 || H -5.671425 1.931924 0.700522 || H -6.178272 -1.850560 -0.858081 || H -3.736301 -2.287891 -0.834987 ===================================================================== Ciprofloxacin Coordinates: Atom XYZ F -2.056938 -2.778830 -0.438092 || O 2.916738 -2.552203 -0.229747 || C 0.639121 0.255159 0.087754 || O 5.248591 -1.686991 -0.041531 || C -1.674599 -0.477484 -0.026999 || C 3.380893 -0.268258 0.096482 || C 2.880641 0.986507 0.257978 || C 1.091946 -1.063620 -0.069005 || C 2.498602 -1.377593 -0.081096 || C 0.148409 -2.079190 -0.223024 || N -3.021843 -0.216212 -0.048123 || C -3.440581 1.161694 -0.109404 || C -4.877491 1.251225 -0.559978 || N -5.710571 0.487852 0.331120 || C -5.328920 -0.901864 0.303142 || C -3.904740 -1.031233 0.770560 || N 1.567519 1.272263 0.238759 || C -0.725442 0.531254 0.116717 || O 5.607576 0.500177 0.265700 || C 4.853962 -0.440068 0.117022 || C 1.117875 2.612056 0.455130 || C 0.523339 3.364440 -0.690252 || C 1.874226 3.731053 -0.165480 || C -1.179992 -1.790119 -0.211006 || H 0.506009 -3.101300 -0.380293 || H -1.055391 1.557986 0.275245 || H 0.685433 2.773881 1.448645 || H 0.486316 2.839691 -1.646895 || H -0.323296 4.022919 -0.488538 || H 2.737455 3.476749 -0.783234 || H 1.986955 4.645156 0.417746 || H 3.578707 1.816201 0.410041 || H -3.582295 -2.078320 0.726496 || H -3.843650 -0.684312 1.824519 || H -5.402290 -1.344553 -0.717586 || H -5.981118 -1.480000 0.975743 || H -4.929471 0.883962 -1.612207 || H -5.190308 2.306930 -0.550828 || H -2.798970 1.695031 -0.829086 || H -3.339327 1.654020 0.884223 || H 4.385821 -2.264852 -0.146512 || H -6.700618 0.611360 0.116432 ===================================================================== Enoxacin Coordinates: Atom XYZ F -1.912811 -2.821490 0.015408 || O 3.058706 -2.373427 0.098107 || O 5.495701 1.092665 -0.213776 || O 5.475830 -1.134024 -0.036833 || N 1.463833 1.391739 -0.189934 || N -0.681127 0.548632 -0.063709 || N -2.877538 -0.141821 0.003963 || N -5.576131 0.597026 -0.058999 || C 2.789820 1.201929 -0.184491 || C 3.407595 -0.014264 -0.095114 || C 2.619488 -1.230668 0.012071 || C 1.178147 -0.974134 0.006196 || C 0.276741 -2.034223 0.062924 || C -1.058760 -1.784431 0.050537 || C -1.553326 -0.454280 0.013814 || C 0.621146 0.299969 -0.083685 || C 0.904228 2.728928 -0.239866 || C 0.495380 3.227584 1.121142 || C 4.868784 0.051684 -0.121985 || C -3.878261 -0.930390 0.693027 || C -5.211986 -0.795781 0.004658 || C -4.600877 1.340540 -0.815923 || C -3.256014 1.244544 -0.142630 || H 3.419830 2.095538 -0.262219 || H 0.677727 -3.053440 0.088890 || H 1.669718 3.375666 -0.694724 || H 0.034828 2.696052 -0.914549 || H 1.353340 3.244982 1.810195 || H 0.092584 4.248745 1.050577 || H -0.284548 2.576205 1.542487 || H -3.570331 -1.980504 0.731752 || H -3.978104 -0.550382 1.731267 || H -5.129880 -1.263914 -1.004418 || H -5.969709 -1.351206 0.578796 || H -4.491151 0.959966 -1.858965 || H -4.901324 2.398551 -0.869237 || H -2.476527 1.755574 -0.724045 || H -3.306175 1.729752 0.854453 || H -6.516945 0.722090 -0.434233 || H 6.434179 -0.923048 -0.067983 ===================================================================== Nadifloxacin Coordinates: Atom XYZ F -1.434567 -3.015094 0.393573 || O 5.951685 0.840532 -0.275677 || O 5.755410 -1.379414 -0.067642 || O 3.491408 -2.415742 0.107449 || O -6.505490 0.605813 -0.572055 || N 1.868583 1.312960 -0.173958 || N -2.593795 -0.512255 0.112709 || C 3.193650 1.126694 -0.204021 || C 3.790673 -0.093740 -0.108434 || C 2.991853 -1.266726 0.024343 || C 1.562849 -1.054848 0.049555 || C 0.715671 -2.151868 0.167379 || C -0.631382 -1.958122 0.208911 || C -1.223814 -0.684290 0.114233 || C -0.379570 0.426330 -0.015798 || C 1.010712 0.236298 -0.033702 || C 1.345591 2.677166 -0.216541 || C 0.031519 2.670853 -0.961455 || C -0.958499 1.774006 -0.258777 || C 1.244654 3.242111 1.180475 || C 5.270203 -0.157848 -0.160080 || C -3.475666 -1.511275 -0.446871 || C -4.706661 -0.838513 -1.011712 || C -5.401729 -0.017570 0.040529 || C -4.438243 0.977255 0.646367 || C -3.210937 0.264585 1.161876 || H -6.959816 1.160769 0.084764 || H -5.741354 -0.707131 0.847328 || H -3.776278 -2.255424 0.321252 || H -5.404053 -1.592303 -1.410594 || H -4.426344 -0.168916 -1.844085 || H -4.925839 1.533284 1.466580 || H -4.151798 1.704330 -0.135194 || H -3.500465 -0.412653 1.997860 || H -2.479291 0.972775 1.575654 || H -1.274012 2.255421 0.687232 || H -1.890433 1.645066 -0.839663 || H -0.350041 3.700691 -1.032642 || H 2.085856 3.258274 -0.791068 || H 3.829747 2.013340 -0.316188 || H 4.937881 -2.021875 0.019896 || H 1.160320 -3.147043 0.261423 || H -2.940752 -2.059976 -1.234670 || H 0.203654 2.312224 -1.990204 || H 0.560623 2.645763 1.804332 || H 2.229057 3.244715 1.671474 || H 0.871581 4.277096 1.148853 ===================================================================== Fleroxacin Coordinates: Atom XYZ F -1.803942 -2.696401 0.438442 || F -0.790525 1.653053 -0.948649 || F 2.144004 3.232348 1.473223 || N 1.983075 1.184782 -0.536633 || N -2.688892 -0.207386 -0.266138 || N -5.466937 0.173355 -0.060412 || C 5.185637 -0.626114 -0.026601 || C 3.721284 -0.400584 -0.100367 || C 2.785879 -1.442516 0.157192 || C 1.392516 -1.082327 0.027843 || C 1.004772 0.225996 -0.320995 || C 3.279281 0.845102 -0.414897 || C 1.675359 2.591211 -0.733870 || C 1.154962 3.235236 0.513883 || C -0.365593 0.466161 -0.467624 || C -1.354024 -0.483648 -0.208216 || C -0.887330 -1.766885 0.150181 || C 0.433077 -2.067324 0.249816 || C -3.603286 -1.065249 -0.985468 || C -4.923036 -1.143217 -0.267708 || C -4.546095 0.975981 0.698247 || C -3.222091 1.107558 -0.013390 || C -6.750418 0.112239 0.575966 || O 5.520302 -1.857259 0.304342 || O 5.982131 0.259267 -0.256618 || O 3.136999 -2.605635 0.467263 || H 4.023866 1.631622 -0.581587 || H 0.959800 2.725627 -1.555827 || H 2.618359 3.080814 -1.018983 || H 0.864662 4.279675 0.306243 || H 0.283479 2.692534 0.919404 || H 0.780796 -3.063170 0.540662 || H -3.168074 -2.066690 -1.092063 || H -3.769319 -0.645814 -2.000125 || H -5.636707 -1.734652 -0.865110 || H -4.774145 -1.672538 0.707105 || H -4.372817 0.531502 1.711340 || H -4.982619 1.978501 0.843870 || H -3.369360 1.671369 -0.956789 || H -2.521013 1.670381 0.618875 || H -7.448319 -0.476638 -0.039151 || H -7.163262 1.126320 0.692245 || H -6.698094 -0.358928 1.586550 || H 4.635399 -2.386876 0.434636 ===================================================================== Lomefloxacin Coordinates: Atom XYZ F -1.825285 -2.494578 -0.058453 || F -0.713296 2.045043 0.047668 || O 6.032919 0.342648 -0.127692 || O 5.511818 -1.833478 -0.079357 || O 3.113806 -2.535120 -0.033714 || N 2.059752 1.414445 -0.116808 || N -2.648425 0.113072 -0.093978 || N -5.377140 0.481770 -0.441106 || C 3.344063 1.020728 -0.109576 || C 3.755014 -0.274963 -0.087716 || C 2.791699 -1.322060 -0.055043 || C 1.409654 -0.904577 -0.044170 || C 0.425582 -1.889818 -0.007984 || C -0.886821 -1.542544 -0.017747 || C -1.320847 -0.199753 -0.041788 || C -0.310288 0.763012 -0.043768 || C 1.055816 0.460457 -0.076066 || C -3.594792 -0.487831 0.817744 || C -4.915852 -0.759556 0.136881 || C -5.925005 -1.284507 1.117253 || C -4.450395 0.996907 -1.415236 || C -3.136257 1.308068 -0.739951 || C 1.810345 2.853137 -0.095344 || C 1.574007 3.375605 1.296227 || C 5.211624 -0.550611 -0.100347 || H 4.609345 -2.353582 -0.057794 || H 4.108721 1.806130 -0.130865 || H 0.748759 -2.935124 -0.012170 || H -3.786531 0.209783 1.662718 || H -3.180708 -1.419748 1.224437 || H -4.717674 -1.524713 -0.652547 || H -6.895369 -1.462720 0.627405 || H -6.082648 -0.553620 1.926375 || H -5.593524 -2.236644 1.557872 || H -4.253563 0.275318 -2.242540 || H -4.854753 1.921661 -1.856207 || H -2.402792 1.639894 -1.487609 || H -3.288528 2.127682 -0.009041 || H 0.970401 3.081636 -0.762922 || H 2.706977 3.315287 -0.534535 || H 1.431487 4.466069 1.272485 || H 2.435886 3.158768 1.945678 || H 0.675384 2.928507 1.744912 || H -6.316592 0.373684 -0.829447 ===================================================================== Sweidan Coordinates: Atom XYZ S -1.078056 5.723538 0.043642 || Cl -5.226575 -4.155367 -0.116317 || Cl 7.511690 -1.382976 1.045205 || F -5.489234 -1.283182 -0.241305 || O -2.648929 1.295641 1.446293 || O 0.675954 1.573090 -1.879733 || O 1.908758 0.989210 0.469813 || O 2.666362 -0.341262 -1.180948 || N -0.299398 -2.943942 -0.341738 || N -1.923147 3.278751 0.639157 || N -0.256770 3.420371 -0.978378 || C -1.601660 -2.508919 -0.227637 || C -1.875838 -1.119307 -0.210659 || C -0.808481 -0.159189 -0.279026 || C 0.489916 -0.697443 -0.442755 || C 0.691162 -2.048897 -0.475984 || C -2.630496 -3.450198 -0.183471 || C -3.937081 -3.034087 -0.163981 || C -4.220256 -1.666877 -0.210412 || C -3.223162 -0.736980 -0.234893 || C -0.998702 1.240257 -0.253580 || C -1.919942 1.876998 0.642564 || C -1.089213 4.066250 -0.105603 || C -0.136843 2.039801 -1.074722 || C -2.815422 3.896614 1.605399 || C -2.143809 4.078454 2.940475 || C 0.664113 4.182866 -1.802907 || C 1.975469 4.389162 -1.091319 || C -0.013062 -4.344452 -0.407932 || C 1.198093 -4.860770 0.284130 || C -0.159545 -5.167290 0.828821 || C 1.720868 0.122991 -0.353623 || C 3.912260 0.358962 -1.109351 || C 4.747730 -0.112645 0.045049 || C 4.999200 -1.600408 0.020130 || C 5.861974 -2.074880 1.149324 || H 1.698126 -2.458843 -0.580105 || H -2.405876 -4.517082 -0.171380 || H -3.495582 0.317376 -0.255925 || H -3.118843 4.863768 1.180082 || H -3.678173 3.221995 1.695418 || H -2.837112 4.544361 3.656254 || H -1.265124 4.734033 2.839196 || H -1.831264 3.105150 3.347105 || H 0.173831 5.141825 -2.023629 || H 0.804191 3.597336 -2.722270 || H 2.688563 4.917110 -1.741570 || H 2.409282 3.417498 -0.803720 || H 1.823484 4.992949 -0.183255 || H -0.295436 -4.802596 -1.361908 || H 1.762478 -5.650573 -0.212208 || H 1.806295 -4.146607 0.842763 || H -0.465118 -4.636105 1.732320 || H -0.560083 -6.177143 0.727673 || H 4.400668 0.148666 -2.073286 || H 3.698367 1.437604 -1.033838 || H 4.252274 0.177727 0.987898 || H 5.714353 0.420493 0.015494 || H 5.455395 -1.896875 -0.941721 || H 4.034463 -2.140497 0.086277 || H 5.989487 -3.165330 1.147029 || H 5.460794 -1.762134 2.124767 ===================================================================== Hashimoto Coordinates: Atom XYZ F 1.358836 -3.323980 -0.038978 || O -6.021132 0.603332 -0.055641 || O -5.830521 -1.624006 -0.168473 || O -3.571503 -2.680496 -0.165785 || O 5.861633 -1.149114 0.845464 || N -1.935317 1.044362 0.093427 || N 2.520931 -0.805278 0.021292 || C -3.261377 0.869030 0.045445 || C -3.861930 -0.350625 -0.039399 || C -3.066639 -1.532985 -0.085265 || C -1.637486 -1.331499 -0.043599 || C -0.790757 -2.434140 -0.101678 || C 0.557029 -2.249449 -0.052855 || C 1.153186 -0.975356 0.031583 || C 0.308005 0.142146 0.086707 || C -1.081462 -0.043832 0.061429 || C -1.404535 2.392574 0.274936 || C -0.107209 2.521927 -0.500878 || C 0.883993 1.509838 0.024802 || C -1.285557 2.702432 1.748818 || C -5.341806 -0.402911 -0.088931 || C 3.389087 -1.723620 -0.679209 || C 4.586812 -0.963241 -1.205730 || C 5.319596 -0.239790 -0.093904 || C 4.365421 0.639121 0.681489 || C 3.173414 -0.161736 1.142866 || C 0.433803 3.933625 -0.467197 || C 1.637594 4.128145 -1.358041 || H -3.894571 1.764128 0.076342 || H -1.235624 -3.432499 -0.148778 || H -2.149707 3.069309 -0.178687 || H -0.338639 2.265500 -1.553918 || H 1.240145 1.856197 1.017052 || H 1.794527 1.461522 -0.601860 || H -0.582085 2.016096 2.245742 || H -0.936537 3.733566 1.907785 || H -2.262937 2.594605 2.242254 || H 2.833760 -2.186443 -1.506652 || H 3.733065 -2.538912 -0.010802 || H 4.257943 -0.224576 -1.957926 || H 5.275839 -1.660750 -1.715019 || H 6.123774 0.387760 -0.528272 || H 4.031753 1.470144 0.034183 || H 4.895790 1.068493 1.546403 || H 3.516279 -0.937602 1.859465 || H 2.448448 0.469741 1.674253 || H -0.369224 4.632124 -0.765102 || H 0.694619 4.195712 0.574454 || H 2.490283 3.511450 -1.031209 || H 1.408912 3.850096 -2.399804 || H 1.975051 5.174559 -1.359150 || H -5.013212 -2.274175 -0.180394 || H 6.410610 -1.799468 0.374586 ===================================================================== Ofloxacin Coordinates: Atom XYZ F 1.736190 -2.662900 0.028837 || O -3.263347 -2.562977 0.233296 || O -5.612629 -1.735365 0.318952 || O -6.030125 0.456512 0.143771 || O 0.680193 1.890678 -0.562692 || N -2.024713 1.292072 -0.189081 || N 2.600190 -0.097486 -0.338324 || N 5.370395 0.036338 0.124349 || C -5.253045 -0.476333 0.177850 || C -3.325280 0.996555 -0.074540 || H -4.044287 1.824755 -0.094491 || C -3.788532 -0.276603 0.063972 || C -2.874858 -1.376449 0.099897 || C -0.508447 -2.044266 0.004520 || H -0.825289 -3.080871 0.147815 || C 0.806902 -1.703835 -0.086335 || C 1.267958 -0.379132 -0.258178 || C 0.280614 0.612825 -0.322248 || C -1.073925 0.292191 -0.171416 || C -1.476899 -1.045074 -0.029092 || C -1.566921 2.671129 -0.227024 || H -2.363599 3.259453 -0.713642 || C -0.341853 2.702532 -1.105397 || H -0.592841 2.348134 -2.122994 || H 0.070178 3.719339 -1.166321 || C -1.291507 3.192102 1.161502 || H -2.180923 3.093821 1.800221 || H -1.005499 4.253913 1.124240 || H -0.466490 2.629316 1.625120 || C 6.587974 -0.233304 0.831229 || H 7.052347 0.710103 1.158119 || H 7.297554 -0.758758 0.173312 || H 6.419175 -0.868061 1.734116 || C 3.514337 -0.877069 -1.135418 || H 3.787866 -0.290723 -2.037872 || H 3.031438 -1.805729 -1.462592 || C 4.767453 -1.179519 -0.357727 || H 4.508846 -1.862709 0.490329 || H 5.492003 -1.704124 -1.003086 || C 4.441067 0.764735 0.946439 || H 4.926378 1.692346 1.295019 || H 4.160910 0.167763 1.851800 || C 3.187243 1.110667 0.179759 || H 2.470086 1.615685 0.840052 || H 3.443190 1.809235 -0.642425 || H -4.734274 -2.300946 0.311774 ===================================================================== Pefloxacin Coordinates: Atom XYZ F 1.464278 -3.027854 -0.784446 || O -5.521431 -1.077051 0.631851 || O -5.615853 1.156862 0.729708 || O -3.345513 -2.213717 0.194212 || N -1.579250 1.462677 -0.002854 || N 2.726715 -0.571564 -0.877817 || N 4.815009 0.497167 0.726774 || C -2.894460 1.328039 0.233270 || C -3.532815 0.129038 0.306450 || C -2.799902 -1.083800 0.131946 || C -1.389691 -0.928471 -0.114515 || C -0.588010 -2.055311 -0.295997 || C 0.743076 -1.924637 -0.534165 || C 1.391282 -0.666757 -0.589478 || C 0.578167 0.452682 -0.415459 || C -0.792002 0.340657 -0.189142 || C -1.013896 2.792510 -0.120148 || C -0.782048 3.200472 -1.552709 || C -4.990467 0.127228 0.577156 || C 3.695622 -1.439742 -0.235256 || C 4.227525 -0.785546 1.018070 || C 3.855480 1.365127 0.096342 || C 3.315062 0.714218 -1.155817 || C 5.367343 1.100496 1.903972 || H -4.745456 -1.756116 0.464939 || H -3.482860 2.241877 0.377440 || H -1.065098 -3.039927 -0.272265 || H 1.044273 1.438048 -0.420724 || H -0.081904 2.830049 0.469248 || H -1.719965 3.478499 0.370841 || H -0.100910 2.503778 -2.064976 || H -0.344019 4.208196 -1.599464 || H -1.730867 3.213882 -2.109346 || H 4.528254 -1.604049 -0.942535 || H 3.244144 -2.411559 -0.005447 || H 3.391486 -0.681003 1.756957 || H 4.994164 -1.430326 1.479976 || H 4.347555 2.320790 -0.152718 || H 3.011518 1.596685 0.798030 || H 2.587984 1.358917 -1.671808 || H 4.159660 0.542840 -1.848124 || H 5.848051 2.057615 1.648035 || H 6.128326 0.438519 2.345245 || H 4.590626 1.300036 2.680714 ===================================================================== Sparfloxacin Coordinates: Atom XYZ F 0.810629 1.665174 0.590484 || F 1.487847 -2.784811 -0.788774 || O -5.962699 0.823621 0.651453 || O -5.865374 -1.368574 0.241328 || O -3.471239 -2.402374 -0.363401 || N -1.974201 1.342888 0.319541 || N -1.122307 -3.283919 -0.689522 || N 2.564384 -0.270335 -0.053558 || N 5.260997 0.311762 0.196378 || C -3.283189 1.082399 0.416256 || C -3.847612 -0.145522 0.238488 || C -3.012241 -1.270891 -0.116009 || C -1.588472 -0.990983 -0.149546 || C -1.074252 0.304306 0.095750 || C 0.296398 0.502494 0.136385 || C 1.219447 -0.520106 -0.138383 || C 0.679643 -1.765103 -0.430672 || C -0.681586 -2.048128 -0.415594 || C 3.139192 0.850817 -0.757373 || C 4.335082 1.399218 -0.015138 || C 4.696789 -0.768078 0.970286 || C 3.509866 -1.323757 0.213670 || C 5.729015 -1.836145 1.197179 || C 4.995983 2.496629 -0.799782 || C -1.539218 2.711404 0.368019 || C -1.033081 3.330142 -0.886163 || C -2.360775 3.738235 -0.329469 || C -5.300216 -0.167718 0.395742 || H -3.939090 1.930214 0.635549 || H -2.164035 -3.366782 -0.671025 || H -0.455197 -4.020642 -0.890130 || H 2.382254 1.636707 -0.883490 || H 3.484039 0.526140 -1.765106 || H 3.952762 1.801657 0.954164 || H 4.309926 -0.401835 1.952274 || H 3.884204 -1.788651 -0.724028 || H 3.023812 -2.104925 0.815408 || H 5.318614 -2.667199 1.790218 || H 6.082582 -2.230573 0.231285 || H 6.599490 -1.435263 1.740315 || H 5.330029 2.113249 -1.777168 || H 5.879014 2.886093 -0.268741 || H 4.306562 3.338243 -0.965110 || H -1.048515 2.994540 1.301841 || H -1.041187 2.698711 -1.777093 || H -0.182370 4.007681 -0.807493 || H -2.458439 4.711437 0.152683 || H -3.253093 3.405852 -0.863052 || H 6.133374 0.647384 0.615213 || H -6.823281 -1.204734 0.381323 ===================================================================== Moxifloxacin Coordinates: Atom XYZ F 0.904968 -3.236244 -0.535972 || N -2.211650 1.248026 0.143749 || N 2.178940 -0.763798 -0.244240 || N 5.284962 0.947805 -1.053862 || O -6.173536 -1.348596 0.224774 || O -6.296015 0.865830 0.523013 || O -3.956510 -2.436125 -0.129136 || O 0.601932 1.392585 0.444233 || C -3.542042 1.084576 0.261183 || C -4.172847 -0.118505 0.204885 || C -3.417688 -1.306340 -0.022076 || C -1.988573 -1.134504 -0.101790 || C -1.185523 -2.261473 -0.260130 || C 0.165189 -2.136909 -0.321303 || C 0.827019 -0.896567 -0.180758 || C 0.007626 0.224364 0.063901 || C -1.392392 0.133493 0.022731 || C -5.649202 -0.144528 0.335886 || C -1.699045 2.585963 0.016857 || C -1.149793 3.003414 -1.298089 || C -2.460496 3.550447 -0.825297 || C 1.139125 1.312441 1.749940 || C 2.827046 0.427907 -0.759503 || C 4.242434 -0.038983 -1.111040 || C 5.558806 1.479202 0.258828 || C 5.939029 0.352319 1.187644 || C 4.812731 -0.655436 1.252859 || C 4.463768 -1.183554 -0.126130 || C 3.123674 -1.874999 -0.157553 || H -5.380454 -2.007530 0.062206 || H -4.147385 1.987346 0.389389 || H -1.675342 -3.234454 -0.361204 || H -1.201334 2.966939 0.911257 || H -1.182507 2.260116 -2.097492 || H -0.262715 3.637273 -1.294221 || H -2.511118 4.583496 -0.479690 || H -3.364017 3.195853 -1.324928 || H 0.344157 1.104482 2.488595 || H 1.599914 2.286539 1.966849 || H 1.907131 0.516657 1.816286 || H 2.873715 1.240078 -0.009450 || H 2.279177 0.827874 -1.630173 || H 4.233427 -0.462452 -2.131202 || H 4.691834 2.022224 0.708466 || H 6.379786 2.207889 0.170836 || H 6.169467 0.748343 2.189367 || H 6.854763 -0.130367 0.801580 || H 3.917331 -0.166075 1.687468 || H 5.058721 -1.497348 1.920823 || H 5.268049 -1.844762 -0.487344 || H 3.047816 -2.544466 -1.032733 || H 2.930656 -2.478761 0.743643 || H 5.158405 1.679555 -1.753464 ===================================================================== Norfloxacin Coordinates: Atom XYZ F -1.912831 -2.727105 -0.025201 || N 1.595057 1.480951 -0.197293 || N -2.954435 -0.169068 -0.133764 || N -5.665769 0.502964 0.111340 || O 5.354318 -1.386106 0.007904 || O 5.655611 0.826557 -0.142373 || O 3.044559 -2.326593 0.070890 || C 2.913987 1.233264 -0.170890 || C 3.450233 -0.014571 -0.087119 || C 2.597040 -1.155872 -0.010275 || C 0.270569 -1.932490 0.026702 || C -1.065794 -1.688219 -0.004036 || C -1.599618 -0.380207 -0.074575 || C -0.681929 0.665359 -0.134180 || C 0.693591 0.434596 -0.125677 || C 1.182565 -0.878540 -0.030363 || C 4.927281 -0.142780 -0.077409 || C 1.135808 2.856330 -0.225350 || C 0.727575 3.357938 1.136237 || C -3.419648 1.154275 -0.464665 || C -4.857756 1.102142 -0.917684 || C -5.236276 -0.850040 0.361315 || C -3.809004 -0.832987 0.837349 || H 4.506318 -1.993937 0.048442 || H 0.661183 -2.954075 0.063363 || H -1.062365 1.686521 -0.154051 || H 1.579712 3.324717 1.831455 || H 0.377919 4.398813 1.074056 || H -0.082088 2.748288 1.564984 || H 1.964492 3.456398 -0.629602 || H 0.310278 2.932648 -0.952411 || H 3.595417 2.090592 -0.224162 || H -3.762611 -0.277815 1.798884 || H -3.449434 -1.855263 1.004437 || H -5.868902 -1.302210 1.140599 || H -5.292901 -1.491947 -0.548549 || H -5.208027 2.126509 -1.118477 || H -4.891396 0.530473 -1.874953 || H -3.338643 1.837321 0.411158 || H -2.796030 1.555555 -1.279546 || H -6.659093 0.547382 -0.118443 ===================================================================== Method RM06 basis 6-311+G(2d,2p) results ===================================================================== Cinoxacin Coordinates: Atom XYZ N -0.776473 1.423178 -0.315297 || N -2.000697 0.953749 -0.250564 || O -3.924024 -1.990180 0.118387 || O -4.564301 0.115912 -0.137641 || O -1.374998 -2.508298 0.199124 || O 3.727669 -1.640526 0.181480 || O 3.997678 0.617374 -0.097916 || C -3.690468 -0.692894 -0.038904 || C -2.226574 -0.316301 -0.082372 || C -1.163891 -1.299059 0.049427 || C 0.170679 -0.747890 -0.005115 || C 1.277952 -1.613055 0.120767 || C 2.509796 -1.053120 0.066146 || C 4.687718 -0.628289 -0.051248 || C 2.682124 0.325201 -0.101318 || C 1.642654 1.194592 -0.222633 || C 0.346545 0.633427 -0.179885 || C -0.712014 2.884199 -0.434266 || C -0.622092 3.550711 0.919382 || H 5.184542 -0.799713 -1.012661 || H 5.410747 -0.609818 0.766072 || H 1.105869 -2.672206 0.256026 || H 1.821581 2.252962 -0.338177 || H 0.122743 3.148060 -1.084911 || H -1.629807 3.168395 -0.946748 || H 0.275089 3.247852 1.463014 || H -0.602088 4.635517 0.808250 || H -1.492823 3.285388 1.521623 || H -3.066415 -2.474304 0.181175 ===================================================================== Nalidixic Acid Coordinates: Atom XYZ C -0.992148 3.263730 0.915738 || C -0.725463 2.640129 -0.434735 || N -0.136433 1.300732 -0.308045 || C 1.200400 1.163821 -0.249238 || C 1.855249 -0.016383 -0.076793 || C 1.105911 -1.238391 0.068115 || C -0.344758 -1.072423 0.017123 || C -1.197763 -2.165126 0.148114 || C -2.556145 -1.976014 0.101661 || C -3.054920 -0.680883 -0.076203 || N -2.257882 0.372818 -0.203435 || C -0.943454 0.181653 -0.161297 || C -4.521492 -0.416671 -0.121620 || O 1.624426 -2.348844 0.226304 || C 3.344602 0.033370 -0.048738 || O 3.949975 -1.134235 0.117248 || O 3.953811 1.063522 -0.167999 || H -1.411420 4.263711 0.795600 || H -0.021191 3.238323 -1.015150 || H -1.643848 2.543871 -1.010592 || H 1.786360 2.071703 -0.353171 || H -0.751319 -3.143411 0.284132 || H -3.243148 -2.806943 0.200315 || H -5.100569 -1.339462 -0.107740 || H -4.775767 0.150072 -1.018895 || H -4.819131 0.193144 0.734555 || H 3.267706 -1.843125 0.194314 || H -1.703189 2.662891 1.484529 || H -0.070091 3.349956 1.495286 ===================================================================== Oxolinic Acid Coordinates: Atom XYZ N 0.742518 1.499515 -0.311405 || C 1.989090 0.998228 -0.246134 || C 2.281136 -0.317627 -0.075528 || C 1.216282 -1.276660 0.055718 || C -0.133248 -0.724313 -0.004096 || C -1.216847 -1.616694 0.120373 || C -2.468856 -1.098779 0.063062 || C -2.682784 0.267156 -0.108522 || C -1.665269 1.165811 -0.228395 || C -0.353209 0.651745 -0.179332 || O -3.670332 -1.724965 0.187403 || C -4.655328 -0.746820 -0.079996 || O -4.008923 0.522737 -0.103480 || C 0.579853 2.951607 -0.417726 || C 0.342456 3.601723 0.927578 || O 4.600237 0.126118 -0.144163 || C 3.723494 -0.691332 -0.036692 || O 3.971528 -1.982567 0.125301 || O 1.410554 -2.489951 0.210395 || H 2.805940 1.706014 -0.341409 || H -1.008762 -2.669405 0.258780 || H -1.880219 2.217113 -0.348589 || H -5.112535 -0.934334 -1.058940 || H -5.407239 -0.754268 0.710715 || H 1.493610 3.335484 -0.872766 || H -0.225304 3.165012 -1.122825 || H 1.185422 3.411137 1.594749 || H -0.558934 3.215715 1.406448 || H 0.233903 4.681320 0.815644 || H 3.111365 -2.465642 0.192524 ===================================================================== Pipemidic Acid Coordinates: Atom XYZ N -0.860238 0.459188 -0.571542 || C -1.676070 -0.599711 -0.544723 || N -1.286885 -1.878820 -0.341656 || C -0.001181 -2.072302 -0.160304 || C 0.950227 -1.052028 -0.161270 || C 0.426864 0.221430 -0.384934 || N 1.286387 1.304811 -0.409328 || C 2.603392 1.101773 -0.185188 || C 3.191103 -0.101825 0.045822 || C 2.374547 -1.321324 0.072032 || C 4.650861 -0.037227 0.252590 || O 5.228418 -1.219441 0.473258 || O 5.285368 0.991400 0.228252 || N -2.998427 -0.377835 -0.752126 || C -3.992224 -1.403920 -0.463818 || C -4.588813 -1.151193 0.906248 || N -5.153603 0.189189 0.942992 || C -4.150018 1.205803 0.677016 || C -3.553411 0.966745 -0.696304 || O 2.787383 -2.448605 0.265600 || C 0.766637 2.661631 -0.603992 || C 0.210978 3.249536 0.673353 || H 3.229981 1.987707 -0.199032 || H 1.593593 3.261817 -0.986729 || H 0.000608 2.615180 -1.377957 || H -0.131387 4.271383 0.501894 || H -0.634479 2.660213 1.032437 || H 0.974495 3.274214 1.454130 || H 0.341107 -3.090859 0.006698 || H -4.776179 -1.335534 -1.224556 || H -3.523531 -2.382555 -0.519521 || H -3.792419 -1.297275 1.658589 || H -5.378145 -1.878933 1.107736 || H -2.774872 1.691767 -0.921647 || H -4.339704 1.039836 -1.454350 || H -4.618837 2.192189 0.713005 || H -3.325836 1.194637 1.415270 || H -5.610871 0.360348 1.827910 || H 6.169111 -1.031031 0.591673 ===================================================================== Piromidic Acid Coordinates: Atom XYZ O -5.037283 -1.314939 0.044832 || O -5.160186 0.885968 -0.185176 || O -2.656145 -2.405642 0.160140 || N 1.078040 0.514045 -0.140667 || N 1.479433 -1.840204 0.124671 || N -1.080490 1.345272 -0.259113 || N 3.200827 -0.335264 -0.041741 || C 1.879473 -0.551579 -0.020100 || C 0.185399 -2.037459 0.139864 || C -0.760520 -1.013972 0.015646 || C -2.187335 -1.267954 0.039298 || C -3.006013 -0.079191 -0.087562 || C -2.416402 1.134464 -0.221494 || C -0.223139 0.271137 -0.126833 || C -4.496600 -0.111917 -0.081843 || C -0.558329 2.713554 -0.348679 || C -0.338293 3.319180 1.018443 || C 4.199199 -1.387830 0.128081 || C 5.482224 -0.601240 0.340775 || C 5.261484 0.649597 -0.498474 || C 3.799182 0.978053 -0.244102 || H 0.396842 2.741828 1.581320 || H 0.028596 4.342542 0.926765 || H -1.269830 3.342855 1.588647 || H -1.282344 3.290439 -0.926503 || H 0.371403 2.673251 -0.914226 || H -3.046801 2.013545 -0.311797 || H -0.172085 -3.057945 0.254245 || H 3.934981 -2.038092 0.961797 || H 4.247758 -2.012830 -0.770912 || H 5.579304 -0.329815 1.396337 || H 6.369782 -1.166425 0.057806 || H 5.925950 1.473512 -0.239589 || H 5.409539 0.418295 -1.557582 || H 3.670326 1.596817 0.652383 || H 3.314128 1.498504 -1.071600 || H -4.315282 -1.985593 0.114367 ===================================================================== Rosoxacin Coordinates: Atom XYZ O 5.220300 -1.343363 0.164269 || O 5.368691 0.828088 -0.254269 || O 2.818925 -2.383570 0.353706 || N 1.308724 1.337861 -0.382383 || N -6.057229 0.091368 -0.053344 || C 2.633387 1.110929 -0.324978 || C 3.204002 -0.099024 -0.084298 || C 2.371870 -1.252824 0.135429 || C 0.930964 -0.995908 0.085224 || C 0.040544 -2.051768 0.285991 || C -1.315657 -1.852270 0.252245 || C -1.831988 -0.569419 0.023615 || C -0.961692 0.486806 -0.178556 || C 0.421274 0.289259 -0.157966 || C 4.693631 -0.150214 -0.068747 || C 0.842056 2.711720 -0.589649 || C 0.518796 3.412446 0.711453 || C -3.287086 -0.341511 0.000902 || C -3.854380 0.804495 0.549157 || C -5.227360 0.969701 0.498907 || C -5.513980 -1.002815 -0.575685 || C -4.155068 -1.265918 -0.571037 || H 1.638597 3.235355 -1.119635 || H -0.013745 2.692770 -1.266185 || H -0.264655 2.891846 1.265108 || H 1.404031 3.461518 1.348804 || H 0.181051 4.431924 0.520512 || H -1.375346 1.466666 -0.375947 || H -1.994412 -2.677292 0.431770 || H 0.467133 -3.029451 0.474916 || H 3.282345 1.965425 -0.488671 || H 4.491208 -1.997401 0.286925 || H -3.237389 1.549182 1.039083 || H -5.682089 1.856519 0.932574 || H -6.200579 -1.712786 -1.028698 || H -3.775820 -2.170224 -1.032159 ===================================================================== Ciprofloxacin Coordinates: Atom XYZ F -2.064398 -2.771780 -0.532247 || O 2.897301 -2.564354 -0.257761 || C 0.633601 0.246676 0.059909 || O 5.334290 -1.658911 0.026144 || C -1.681402 -0.482316 -0.077983 || C 3.390199 -0.286187 0.115039 || C 2.883520 0.964850 0.270854 || C 1.084705 -1.066963 -0.110227 || C 2.503617 -1.401952 -0.101565 || C 0.138150 -2.079073 -0.291047 || N -3.047070 -0.233646 -0.098036 || C -3.477455 1.151535 -0.196685 || C -4.942886 1.209666 -0.568765 || N -5.721973 0.500793 0.427572 || C -5.327198 -0.895743 0.477076 || C -3.869174 -0.984924 0.857682 || N 1.571322 1.268517 0.221320 || C -0.735476 0.520363 0.091805 || O 5.599020 0.515189 0.365166 || C 4.872541 -0.426769 0.182529 || C 1.139127 2.627380 0.434394 || C 0.527451 3.377046 -0.705206 || C 1.891647 3.737786 -0.214963 || C -1.190115 -1.789166 -0.288786 || H 0.479838 -3.093163 -0.457009 || H -1.067621 1.530412 0.273230 || H 0.735469 2.806566 1.425993 || H 0.467222 2.852517 -1.650465 || H -0.303027 4.036663 -0.490781 || H 2.729228 3.479802 -0.849131 || H 2.020661 4.646923 0.355339 || H 3.568639 1.786290 0.443130 || H -3.551462 -2.024565 0.875790 || H -3.731944 -0.561386 1.865572 || H -5.469106 -1.408931 -0.489556 || H -5.926074 -1.415485 1.228121 || H -5.060682 0.782463 -1.579985 || H -5.261357 2.254016 -0.604253 || H -2.887199 1.651228 -0.968703 || H -3.328428 1.685840 0.757227 || H 4.570585 -2.270795 -0.112465 || H -6.711104 0.589331 0.239408 ===================================================================== Enoxacin Coordinates: Atom XYZ F -1.917362 -2.835086 -0.124898 || O 3.062767 -2.370867 0.088611 || O 5.505223 1.103110 -0.082046 || O 5.497025 -1.114713 0.098979 || N 1.460864 1.384010 -0.236617 || N -0.688651 0.526046 -0.160671 || N -2.895671 -0.190165 -0.134694 || N -5.570276 0.647803 0.184343 || C 2.790305 1.196096 -0.172195 || C 3.414777 -0.010742 -0.059867 || C 2.625094 -1.238497 0.002798 || C 1.173767 -0.988487 -0.048138 || C 0.272346 -2.054775 -0.020332 || C -1.062086 -1.806596 -0.063719 || C -1.551984 -0.478532 -0.102069 || C 0.617073 0.281971 -0.151806 || C 0.909169 2.739877 -0.310200 || C 0.529123 3.278172 1.050335 || C 4.886220 0.066258 -0.018364 || C -3.797554 -0.868564 0.801319 || C -5.225594 -0.754825 0.323951 || C -4.710804 1.282953 -0.797416 || C -3.270330 1.203795 -0.344905 || H 3.402514 2.090790 -0.218988 || H 0.654938 -3.068388 0.008938 || H 1.671694 3.362251 -0.781585 || H 0.044450 2.713119 -0.973089 || H 1.393439 3.292439 1.718285 || H 0.151730 4.298296 0.962280 || H -0.250052 2.663349 1.502950 || H -3.517259 -1.913232 0.897306 || H -3.712246 -0.392085 1.789620 || H -5.324193 -1.311035 -0.624382 || H -5.885911 -1.220014 1.059169 || H -4.790005 0.810372 -1.792396 || H -4.993627 2.332951 -0.901280 || H -2.613623 1.634108 -1.099998 || H -3.136268 1.780708 0.582620 || H -6.543240 0.755482 -0.067735 || H 6.442805 -0.916069 0.115150 ===================================================================== Nadifloxacin Coordinates: Atom XYZ F -1.505752 -2.942266 0.345446 || O 5.976945 0.784293 -0.197922 || O 5.828228 -1.416427 0.021877 || O 3.429971 -2.467569 0.154740 || O -6.616170 0.597082 -0.296818 || N 1.916407 1.300891 -0.210908 || N -2.616136 -0.398658 -0.029356 || C 3.237733 1.076315 -0.193675 || C 3.812986 -0.152315 -0.079840 || C 2.982990 -1.319684 0.044757 || C 1.542076 -1.061833 0.031789 || C 0.665766 -2.136258 0.156487 || C -0.678445 -1.908182 0.159099 || C -1.231334 -0.628501 0.004652 || C -0.363335 0.457379 -0.120861 || C 1.024273 0.236008 -0.091042 || C 1.430353 2.693415 -0.231479 || C 0.115347 2.743215 -0.981178 || C -0.913053 1.834062 -0.338292 || C 1.354223 3.241187 1.180908 || C 5.300841 -0.205904 -0.092448 || C -3.476600 -1.313522 -0.769319 || C -4.764214 -0.600151 -1.132358 || C -5.459219 -0.100955 0.114151 || C -4.523753 0.775923 0.926834 || C -3.222921 0.052106 1.215771 || H -7.088664 0.909079 0.477247 || H -5.740150 -0.975871 0.726428 || H -3.712069 -2.215495 -0.184159 || H -5.431390 -1.272872 -1.676855 || H -4.552772 0.256752 -1.781375 || H -5.002751 1.072882 1.866220 || H -4.319827 1.687168 0.352634 || H -3.408015 -0.809687 1.882553 || H -2.523665 0.707398 1.739129 || H -1.249652 2.267137 0.612399 || H -1.812948 1.755429 -0.953465 || H -0.241477 3.775039 -1.008217 || H 2.178978 3.258157 -0.793790 || H 3.882033 1.946110 -0.279551 || H 5.097586 -2.076851 0.095750 || H 1.068142 -3.134112 0.277914 || H -2.948654 -1.639811 -1.667406 || H 0.287245 2.432870 -2.016508 || H 0.696795 2.636709 1.808960 || H 2.342133 3.246733 1.645152 || H 0.974901 4.265121 1.171033 ===================================================================== Fleroxacin Coordinates: Atom XYZ F -1.843515 -2.668077 0.505756 || F -0.792910 1.667738 -0.885381 || F 2.387360 3.218517 1.415737 || N 1.986859 1.160752 -0.549927 || N -2.727177 -0.185596 -0.187980 || N -5.517214 0.215982 -0.107867 || C 5.195826 -0.658144 -0.075206 || C 3.719525 -0.451493 -0.120292 || C 2.769406 -1.490720 0.162253 || C 1.365564 -1.095516 0.045934 || C 0.989832 0.210784 -0.307670 || C 3.280631 0.792751 -0.435592 || C 1.723821 2.591232 -0.745740 || C 1.335251 3.281613 0.533002 || C -0.383116 0.468904 -0.433470 || C -1.376650 -0.463846 -0.153385 || C -0.925139 -1.748203 0.208826 || C 0.393107 -2.064940 0.291126 || C -3.608258 -0.947695 -1.062890 || C -4.967368 -1.089559 -0.422491 || C -4.629796 0.931821 0.787825 || C -3.264434 1.117150 0.161810 || C -6.838828 0.095736 0.462802 || O 5.588325 -1.878009 0.262786 || O 5.973398 0.222518 -0.330882 || O 3.087184 -2.642656 0.475745 || H 4.018627 1.567141 -0.612662 || H 0.966791 2.746818 -1.508598 || H 2.653199 3.029660 -1.110168 || H 1.106567 4.332492 0.333452 || H 0.466527 2.816750 1.007369 || H 0.712573 -3.058239 0.579668 || H -3.177669 -1.928235 -1.257723 || H -3.713930 -0.423878 -2.025276 || H -5.647649 -1.600078 -1.110137 || H -4.874343 -1.714416 0.487512 || H -4.519394 0.394962 1.750403 || H -5.065125 1.912344 1.002914 || H -3.355127 1.768110 -0.718954 || H -2.596966 1.600647 0.876955 || H -7.501647 -0.417477 -0.236961 || H -7.252381 1.086982 0.660246 || H -6.835529 -0.470772 1.411443 || H 4.792285 -2.438440 0.423667 ===================================================================== Lomefloxacin Coordinates: Atom XYZ F -1.823937 -2.514238 -0.158072 || F -0.722342 2.023171 -0.018087 || O 6.029489 0.391614 -0.014696 || O 5.613774 -1.785505 -0.002404 || O 3.105741 -2.545872 -0.049395 || N 2.058167 1.406512 -0.133507 || N -2.675318 0.072446 -0.183643 || N -5.428431 0.464037 -0.383485 || C 3.342482 1.005591 -0.087450 || C 3.766710 -0.284107 -0.058538 || C 2.802227 -1.347385 -0.066428 || C 1.404897 -0.916766 -0.088996 || C 0.419468 -1.904130 -0.081113 || C -0.893855 -1.559531 -0.109654 || C -1.327654 -0.219386 -0.123108 || C -0.323575 0.743798 -0.100350 || C 1.047742 0.443166 -0.114897 || C -3.567861 -0.400220 0.865666 || C -4.935934 -0.725089 0.300104 || C -5.893129 -1.126387 1.395892 || C -4.553682 0.866507 -1.468900 || C -3.191808 1.221264 -0.909147 || C 1.829005 2.864886 -0.120334 || C 1.632772 3.398039 1.279540 || C 5.238377 -0.514908 -0.023533 || H 4.809042 -2.357858 -0.015337 || H 4.089885 1.792190 -0.080413 || H 0.724758 -2.942470 -0.083398 || H -3.685461 0.382125 1.634040 || H -3.141684 -1.281862 1.344009 || H -4.801808 -1.565815 -0.406393 || H -6.882237 -1.350303 0.989054 || H -6.003338 -0.315170 2.119944 || H -5.539528 -2.017447 1.918954 || H -4.425251 0.072556 -2.224973 || H -4.977484 1.742629 -1.965831 || H -2.510612 1.465753 -1.725106 || H -3.286339 2.101788 -0.258484 || H 0.992793 3.103648 -0.770059 || H 2.716252 3.307220 -0.575149 || H 1.495156 4.480049 1.254554 || H 2.506889 3.181463 1.897794 || H 0.756182 2.957334 1.755346 || H -6.370752 0.308854 -0.719263 ===================================================================== Sweidan Coordinates: Atom XYZ S -1.361665 5.671357 0.173525 || Cl -5.226976 -4.179206 -0.483869 || Cl 7.921096 -1.108728 0.566872 || F -5.400829 -1.302779 -0.945498 || O -2.731043 1.101133 1.374383 || O 0.716643 1.652548 -1.763381 || O 1.961983 0.916694 0.644210 || O 2.695618 -0.365840 -1.051420 || N -0.291095 -2.985370 0.002976 || N -2.088752 3.159016 0.675095 || N -0.343284 3.438932 -0.856937 || C -1.598092 -2.547904 -0.134786 || C -1.847407 -1.167948 -0.288030 || C -0.772082 -0.201437 -0.255521 || C 0.533588 -0.755637 -0.275193 || C 0.714105 -2.101117 -0.140730 || C -2.645484 -3.474823 -0.174487 || C -3.925362 -3.050054 -0.415994 || C -4.171299 -1.693739 -0.647314 || C -3.163322 -0.781942 -0.587617 || C -1.007071 1.194317 -0.236021 || C -2.008120 1.751399 0.638593 || C -1.260775 4.016169 -0.010173 || C -0.139904 2.057718 -0.990026 || C -3.077381 3.701035 1.621702 || C -2.490664 3.885918 3.002348 || C 0.565743 4.284114 -1.645568 || C 1.842864 4.571853 -0.890043 || C 0.005422 -4.387290 0.177999 || C 1.064445 -4.781475 1.151642 || C -0.371796 -5.043769 1.465271 || C 1.779584 0.065587 -0.179760 || C 3.903256 0.409026 -1.120110 || C 4.922280 -0.037158 -0.102317 || C 5.336235 -1.485718 -0.281628 || C 6.336917 -1.960763 0.738052 || H 1.710676 -2.519158 -0.086573 || H -2.461221 -4.529774 -0.037109 || H -3.395601 0.251290 -0.794039 || H -3.428260 4.645435 1.212893 || H -3.900460 2.990482 1.646603 || H -3.245558 4.288454 3.680343 || H -1.653034 4.585186 2.974851 || H -2.146754 2.931788 3.404822 || H 0.030983 5.200152 -1.884266 || H 0.773849 3.738445 -2.563424 || H 2.526575 5.154808 -1.509975 || H 2.337806 3.640071 -0.608927 || H 1.632918 5.143106 0.015848 || H -0.088751 -4.968790 -0.733333 || H 1.702391 -5.611169 0.881094 || H 1.552731 -3.995992 1.713330 || H -0.835772 -4.413202 2.212954 || H -0.745115 -6.058005 1.423474 || H 4.269406 0.251668 -2.136716 || H 3.643574 1.461394 -0.998282 || H 4.524541 0.123346 0.905286 || H 5.799047 0.610556 -0.198813 || H 5.739312 -1.642141 -1.288547 || H 4.454422 -2.133879 -0.198296 || H 6.558241 -3.021157 0.631776 || H 6.000351 -1.767220 1.757059 ===================================================================== Hashimoto Coordinates: Atom XYZ F 1.454177 -3.256010 -0.061265 || O -6.033251 0.498527 -0.022975 || O -5.880321 -1.709923 -0.136509 || O -3.483041 -2.766049 -0.162179 || O 5.905405 -1.344798 0.782190 || N -1.972852 1.015831 0.062416 || N 2.559525 -0.674723 -0.063820 || C -3.293964 0.790052 0.038959 || C -3.867479 -0.441993 -0.042497 || C -3.035906 -1.614433 -0.095173 || C -1.596631 -1.355860 -0.067146 || C -0.715108 -2.432275 -0.114078 || C 0.628388 -2.203957 -0.081621 || C 1.180035 -0.913100 -0.038505 || C 0.304239 0.174890 0.014507 || C -1.080779 -0.054284 0.015992 || C -1.486672 2.390433 0.282931 || C -0.184183 2.582622 -0.481330 || C 0.845712 1.569974 -0.012977 || C -1.411930 2.671084 1.772685 || C -5.354941 -0.494985 -0.066581 || C 3.424257 -1.508030 -0.889847 || C 4.680120 -0.726012 -1.226623 || C 5.401149 -0.255106 0.027688 || C 4.449481 0.497239 0.938067 || C 3.188660 -0.301384 1.200910 || C 0.323041 4.014726 -0.393144 || C 1.480575 4.298739 -1.332579 || H -3.939528 1.661685 0.088629 || H -1.111854 -3.439210 -0.146550 || H -2.242163 3.045420 -0.163127 || H -0.411700 2.370377 -1.536101 || H 1.217236 1.869743 0.977586 || H 1.725649 1.574850 -0.662429 || H -0.690364 2.017634 2.267702 || H -1.129204 3.706950 1.962959 || H -2.385747 2.501034 2.235904 || H 2.887931 -1.771794 -1.803504 || H 3.695741 -2.443690 -0.383731 || H 4.417345 0.148379 -1.832470 || H 5.352148 -1.346448 -1.830013 || H 6.225719 0.413290 -0.258205 || H 4.183676 1.447318 0.460789 || H 4.957839 0.721732 1.878974 || H 3.429048 -1.202610 1.785787 || H 2.482335 0.284086 1.792248 || H -0.505280 4.697624 -0.616336 || H 0.628874 4.233431 0.636380 || H 2.371275 3.725181 -1.064724 || H 1.221661 4.045129 -2.364268 || H 1.757148 5.353726 -1.310715 || H -5.147719 -2.372410 -0.161553 || H 6.476899 -1.877195 0.225942 ===================================================================== Ofloxacin Coordinates: Atom XYZ F -1.692141 -2.715191 -0.199464 || O 3.302824 -2.563086 -0.222293 || O 5.751895 -1.648909 -0.213260 || O 6.038199 0.538407 0.004011 || O -0.704790 1.847942 0.436124 || N 2.019057 1.276890 0.207040 || N -2.620888 -0.190701 0.114004 || N -5.425500 0.111753 0.035542 || C 5.302138 -0.411051 -0.071303 || C 3.327002 0.990192 0.128851 || H 4.017561 1.826269 0.185559 || C 3.820037 -0.270345 -0.012051 || C 2.918779 -1.394619 -0.094477 || C 0.539667 -2.074642 -0.102230 || H 0.856921 -3.100563 -0.236152 || C -0.782359 -1.747723 -0.060133 || C -1.258574 -0.430032 0.103811 || C -0.290545 0.567077 0.222255 || C 1.075703 0.260112 0.127892 || C 1.497743 -1.065360 -0.016517 || C 1.554362 2.666417 0.267093 || H 2.304020 3.228057 0.832623 || C 0.266272 2.665378 1.058457 || H 0.450387 2.308060 2.079163 || H -0.157970 3.668203 1.105752 || C 1.395611 3.250764 -1.120977 || H 2.338569 3.203139 -1.667803 || H 1.085672 4.295699 -1.059410 || H 0.641000 2.701988 -1.687547 || C -6.751215 -0.150548 -0.473715 || H -7.200577 0.775187 -0.839870 || H -7.385398 -0.546980 0.322137 || H -6.744468 -0.881008 -1.302923 || C -3.457683 -0.801299 1.135837 || H -3.561905 -0.111999 1.988662 || H -2.993831 -1.717393 1.497868 || C -4.825402 -1.097083 0.568841 || H -4.728725 -1.874417 -0.214614 || H -5.474648 -1.493404 1.355133 || C -4.577552 0.678239 -0.996033 || H -5.048618 1.590428 -1.375009 || H -4.468944 -0.023612 -1.846193 || C -3.207105 1.012107 -0.445917 || H -2.571186 1.383608 -1.249892 || H -3.304192 1.805633 0.308095 || H 4.980631 -2.266115 -0.251251 ===================================================================== Pefloxacin Coordinates: Atom XYZ F 1.451929 -3.084652 -0.764356 || O -5.610526 -0.999554 0.626146 || O -5.593167 1.215951 0.691050 || O -3.339182 -2.227920 0.204306 || N -1.555984 1.441387 0.010399 || N 2.755178 -0.652787 -0.862908 || N 4.838563 0.543538 0.701862 || C -2.877919 1.308463 0.227714 || C -3.535785 0.122045 0.301874 || C -2.808228 -1.111563 0.142836 || C -1.380352 -0.954321 -0.098307 || C -0.585427 -2.089196 -0.279809 || C 0.746502 -1.973428 -0.519541 || C 1.404734 -0.722510 -0.575835 || C 0.603062 0.402452 -0.403880 || C -0.771668 0.305019 -0.174987 || C -1.002692 2.791092 -0.111411 || C -0.884524 3.237589 -1.552249 || C -5.002349 0.175747 0.557575 || C 3.701932 -1.466210 -0.099192 || C 4.207059 -0.699227 1.105654 || C 3.902041 1.372340 -0.031075 || C 3.363016 0.614620 -1.230544 || C 5.369903 1.251657 1.843121 || H -4.940982 -1.714099 0.490326 || H -3.444569 2.225393 0.354386 || H -1.054590 -3.065210 -0.257607 || H 1.070196 1.374394 -0.430521 || H -0.042837 2.827203 0.407009 || H -1.670848 3.453511 0.440385 || H -0.237825 2.572953 -2.127840 || H -0.473134 4.246538 -1.606805 || H -1.866759 3.244644 -2.029132 || H 4.543836 -1.713858 -0.753878 || H 3.235750 -2.396732 0.211985 || H 3.360500 -0.507583 1.797307 || H 4.939389 -1.304674 1.647861 || H 4.419032 2.276644 -0.366751 || H 3.069354 1.695413 0.626904 || H 2.654270 1.216549 -1.800781 || H 4.202388 0.385640 -1.896618 || H 5.866724 2.167595 1.516035 || H 6.103539 0.630042 2.360209 || H 4.582076 1.527327 2.567575 ===================================================================== Sparfloxacin Coordinates: Atom XYZ F 0.810190 1.626849 0.621028 || F 1.478532 -2.764466 -0.909913 || O -5.954526 0.820751 0.809119 || O -5.844761 -1.379703 0.506995 || O -3.526982 -2.314024 -0.540491 || N -1.963454 1.354742 0.306195 || N -1.114458 -3.275589 -0.873519 || N 2.568346 -0.297736 -0.053701 || N 5.263675 0.305945 0.291095 || C -3.272808 1.090918 0.461901 || C -3.850005 -0.124714 0.281770 || C -3.043563 -1.237874 -0.200055 || C -1.598982 -0.977847 -0.243369 || C -1.072401 0.302095 0.054752 || C 0.299307 0.482279 0.130205 || C 1.211581 -0.536199 -0.174082 || C 0.664765 -1.757835 -0.534537 || C -0.700071 -2.031372 -0.549625 || C 3.192812 0.755696 -0.837087 || C 4.343219 1.375110 -0.070120 || C 4.646151 -0.717940 1.122119 || C 3.498178 -1.337834 0.345118 || C 5.669932 -1.764847 1.492572 || C 5.057363 2.410515 -0.905666 || C -1.535699 2.738885 0.316816 || C -1.001583 3.320128 -0.945124 || C -2.346846 3.736132 -0.442281 || C -5.298584 -0.161212 0.548260 || H -3.898389 1.931983 0.734737 || H -2.112257 -3.431158 -0.933377 || H -0.437393 -3.973089 -1.117006 || H 2.456531 1.518263 -1.089892 || H 3.588380 0.339426 -1.779166 || H 3.911961 1.854405 0.828742 || H 4.215247 -0.278172 2.040949 || H 3.911432 -1.874287 -0.523316 || H 2.982108 -2.059829 0.980109 || H 5.226345 -2.547342 2.112116 || H 6.082745 -2.224833 0.591197 || H 6.496969 -1.323870 2.054525 || H 5.453121 1.955324 -1.817184 || H 5.895698 2.847608 -0.357580 || H 4.382716 3.222898 -1.185043 || H -1.080104 3.060512 1.244474 || H -0.978993 2.666953 -1.808641 || H -0.167235 4.003192 -0.865236 || H -2.462009 4.716689 -0.001272 || H -3.212240 3.382245 -0.986952 || H 6.080492 0.687920 0.755007 || H -6.778818 -1.248527 0.717881 ===================================================================== Moxifloxacin Coordinates: Atom XYZ F 0.914650 -3.202375 -0.735253 || N -2.219159 1.241851 0.107278 || N 2.209186 -0.749681 -0.285530 || N 5.383352 0.945791 -0.952665 || O -6.230157 -1.336502 0.404176 || O -6.255382 0.851268 0.757939 || O -3.931050 -2.458796 -0.146231 || O 0.595591 1.403753 0.385355 || C -3.542991 1.054263 0.295120 || C -4.170739 -0.149025 0.270610 || C -3.417204 -1.339220 -0.030646 || C -1.979137 -1.139887 -0.166185 || C -1.163872 -2.251058 -0.376522 || C 0.184838 -2.112921 -0.457505 || C 0.844953 -0.878389 -0.261208 || C 0.013064 0.226242 0.000740 || C -1.387800 0.124401 -0.034986 || C -5.642400 -0.152257 0.502295 || C -1.753144 2.596275 -0.124751 || C -1.206424 2.933692 -1.464967 || C -2.541309 3.465031 -1.050906 || C 0.875342 1.434658 1.772551 || C 2.898131 0.443358 -0.776831 || C 4.328005 -0.040053 -1.040364 || C 5.635177 1.477533 0.376469 || C 5.969266 0.341193 1.320456 || C 4.820857 -0.652788 1.363113 || C 4.499202 -1.175943 -0.031651 || C 3.152584 -1.864040 -0.114342 || H -5.546082 -2.013948 0.181125 || H -4.136069 1.947134 0.453684 || H -1.624938 -3.222900 -0.501189 || H -1.295035 3.070913 0.733876 || H -1.199364 2.137981 -2.199482 || H -0.353342 3.596622 -1.502621 || H -2.631231 4.510251 -0.788800 || H -3.415662 3.044096 -1.529800 || H -0.049753 1.404952 2.360292 || H 1.401240 2.368698 1.973034 || H 1.507646 0.590854 2.068877 || H 2.895439 1.255822 -0.045275 || H 2.413819 0.827348 -1.680765 || H 4.364944 -0.477085 -2.044977 || H 4.781707 2.043797 0.792591 || H 6.471519 2.177023 0.306060 || H 6.177787 0.733972 2.318861 || H 6.879015 -0.156793 0.966423 || H 3.934304 -0.163838 1.787628 || H 5.051207 -1.494865 2.022268 || H 5.302089 -1.843144 -0.358625 || H 3.127884 -2.551871 -0.964527 || H 2.909114 -2.435149 0.785981 || H 5.257846 1.681600 -1.633780 ===================================================================== Norfloxacin Coordinates: Atom XYZ F -1.941899 -2.728494 -0.077216 || N 1.599628 1.462943 -0.221690 || N -2.987699 -0.184788 -0.172316 || N -5.688785 0.543075 0.184019 || O 5.430210 -1.369020 0.053306 || O 5.646450 0.832947 -0.081908 || O 3.007131 -2.359722 0.060641 || C 2.917703 1.198157 -0.166983 || C 3.454528 -0.046815 -0.073438 || C 2.589947 -1.197382 -0.019139 || C 0.242300 -1.946847 -0.016581 || C -1.092382 -1.695635 -0.054533 || C -1.615719 -0.385566 -0.114387 || C -0.695230 0.653790 -0.163181 || C 0.683122 0.415712 -0.152424 || C 1.163758 -0.896642 -0.059798 || C 4.940763 -0.140866 -0.035513 || C 1.173908 2.863496 -0.265343 || C 0.879968 3.419734 1.110191 || C -3.465086 1.130271 -0.564967 || C -4.929301 1.054195 -0.940379 || C -5.243193 -0.794025 0.533416 || C -3.786203 -0.743537 0.924621 || H 4.678982 -2.010854 0.076017 || H 0.610477 -2.964612 0.020033 || H -1.066680 1.666859 -0.185070 || H 1.771313 3.368353 1.738825 || H 0.572773 4.464292 1.041710 || H 0.085441 2.862529 1.608922 || H 1.982903 3.421293 -0.739076 || H 0.314805 2.947206 -0.932520 || H 3.588651 2.050455 -0.205019 || H -3.673440 -0.107653 1.816969 || H -3.428578 -1.741510 1.166214 || H -5.829569 -1.161152 1.378531 || H -5.356446 -1.509633 -0.298889 || H -5.285932 2.054885 -1.195038 || H -5.023015 0.419729 -1.838707 || H -3.342598 1.862055 0.251842 || H -2.888586 1.472207 -1.427446 || H -6.679040 0.551513 -0.018142 ===================================================================== Method RM06L basis 6-311+G(2d,2p) results ===================================================================== Cinoxacin Coordinates: Atom XYZ N -0.775082 1.433806 -0.301709 || N -2.015440 0.984169 -0.241734 || O -3.961802 -1.956420 0.120974 || O -4.585738 0.162313 -0.153159 || O -1.418300 -2.502496 0.216161 || O 3.703533 -1.686720 0.155469 || O 4.001679 0.581079 -0.138858 || C -3.711930 -0.654834 -0.042403 || C -2.247594 -0.295789 -0.076675 || C -1.195608 -1.287407 0.060016 || C 0.148836 -0.754503 0.001939 || C 1.249777 -1.628257 0.122046 || C 2.491121 -1.076074 0.057236 || C 4.681595 -0.672456 -0.027141 || C 2.678600 0.299570 -0.119408 || C 1.642540 1.181360 -0.236812 || C 0.341316 0.629652 -0.177354 || C -0.676352 2.894944 -0.415694 || C -0.425139 3.555708 0.922713 || H 5.241954 -0.860253 -0.947473 || H 5.348045 -0.643947 0.837119 || H 1.067457 -2.684178 0.258533 || H 1.822421 2.236432 -0.364365 || H 0.100345 3.132526 -1.142938 || H -1.627068 3.209839 -0.836571 || H 0.503801 3.213186 1.377729 || H -0.361992 4.635976 0.804373 || H -1.239286 3.338484 1.612246 || H -3.099973 -2.437422 0.189966 ===================================================================== Nalidixic Acid Coordinates: Atom XYZ C -1.135701 3.225432 0.907437 || C -0.752173 2.635654 -0.431380 || N -0.140102 1.304662 -0.296841 || C 1.201415 1.182216 -0.241836 || C 1.868524 0.002791 -0.071556 || C 1.130874 -1.227555 0.071191 || C -0.322174 -1.078170 0.019156 || C -1.169967 -2.178919 0.141355 || C -2.532687 -1.999396 0.090703 || C -3.046306 -0.705651 -0.081966 || N -2.256571 0.361634 -0.201599 || C -0.936652 0.174627 -0.155415 || C -4.516145 -0.453396 -0.129228 || O 1.665126 -2.339529 0.227839 || C 3.355929 0.068189 -0.045931 || O 3.976760 -1.100399 0.116494 || O 3.960337 1.108484 -0.163100 || H -1.569789 4.214676 0.772025 || H -0.021322 3.258920 -0.944624 || H -1.621297 2.532723 -1.075991 || H 1.775962 2.094879 -0.347847 || H -0.718906 -3.154091 0.273520 || H -3.210860 -2.837129 0.181952 || H -5.086856 -1.378698 -0.128767 || H -4.779159 0.121599 -1.015981 || H -4.827522 0.140235 0.730995 || H 3.288887 -1.807480 0.191147 || H -1.872298 2.600757 1.409221 || H -0.267535 3.326155 1.558376 ===================================================================== Oxolinic Acid Coordinates: Atom XYZ N 0.740989 1.506114 -0.300072 || C 1.994289 1.013037 -0.239513 || C 2.294071 -0.306607 -0.071191 || C 1.233969 -1.272231 0.062398 || C -0.120666 -0.729875 0.002495 || C -1.203124 -1.626162 0.119916 || C -2.460990 -1.110693 0.055509 || C -2.683239 0.254272 -0.118404 || C -1.666207 1.161352 -0.232051 || C -0.351072 0.651079 -0.173560 || O -3.659730 -1.754688 0.159682 || C -4.659832 -0.768550 -0.049761 || O -4.014820 0.506344 -0.134054 || C 0.558504 2.957880 -0.409630 || C 0.248360 3.608434 0.922137 || O 4.615905 0.153309 -0.148638 || C 3.737220 -0.670646 -0.037922 || O 3.995367 -1.968132 0.123311 || O 1.436677 -2.492230 0.217704 || H 2.801506 1.728456 -0.337118 || H -0.990992 -2.676849 0.255255 || H -1.878667 2.210687 -0.357912 || H -5.186108 -0.966550 -0.989003 || H -5.354516 -0.763971 0.792324 || H 1.482160 3.354434 -0.826725 || H -0.220192 3.154631 -1.146708 || H 1.061680 3.448935 1.628808 || H -0.661509 3.206080 1.365185 || H 0.115780 4.681887 0.797818 || H 3.129038 -2.445107 0.192007 ===================================================================== Pipemidic Acid Coordinates: Atom XYZ N -0.838839 0.471592 -0.499487 || C -1.649293 -0.598468 -0.466843 || N -1.258934 -1.883277 -0.263706 || C 0.033308 -2.070387 -0.091963 || C 0.986562 -1.047321 -0.105864 || C 0.453970 0.228567 -0.324777 || N 1.312364 1.315786 -0.362084 || C 2.638517 1.115908 -0.177078 || C 3.234437 -0.093079 0.039306 || C 2.416006 -1.311725 0.103513 || C 4.700316 -0.031018 0.189627 || O 5.283636 -1.228222 0.368894 || O 5.341640 0.999777 0.152693 || N -2.973872 -0.382404 -0.671053 || C -3.970838 -1.426233 -0.472798 || C -4.739658 -1.158761 0.808190 || N -5.333530 0.172953 0.741497 || C -4.311818 1.202269 0.594987 || C -3.544311 0.957060 -0.692242 || O 2.834920 -2.442597 0.309871 || C 0.780059 2.671878 -0.545807 || C 0.191052 3.239979 0.727147 || H 3.257835 2.003551 -0.214702 || H 1.606123 3.282765 -0.906865 || H 0.029297 2.625629 -1.332776 || H -0.176397 4.250497 0.553513 || H -0.642662 2.630135 1.071768 || H 0.936184 3.285882 1.521015 || H 0.375727 -3.087891 0.074150 || H -4.657552 -1.401574 -1.323187 || H -3.471724 -2.388508 -0.446791 || H -4.049013 -1.277006 1.659603 || H -5.535243 -1.895605 0.923251 || H -2.747710 1.681220 -0.827167 || H -4.228896 1.021386 -1.542357 || H -4.794395 2.179992 0.559190 || H -3.592123 1.214559 1.431729 || H -5.879426 0.347231 1.573474 || H 6.228239 -1.038486 0.445939 ===================================================================== Piromidic Acid Coordinates: Atom XYZ O -5.059312 -1.290864 0.052145 || O -5.172846 0.921638 -0.167326 || O -2.689818 -2.398893 0.159987 || N 1.075455 0.511201 -0.150248 || N 1.466998 -1.860724 0.109442 || N -1.080200 1.353207 -0.250497 || N 3.193649 -0.353441 -0.059663 || C 1.868701 -0.567547 -0.034511 || C 0.166144 -2.047628 0.129764 || C -0.778210 -1.017547 0.013546 || C -2.208760 -1.257465 0.041499 || C -3.019202 -0.061414 -0.078731 || C -2.420093 1.154271 -0.211029 || C -0.230028 0.268657 -0.127969 || C -4.508231 -0.083639 -0.070253 || C -0.536192 2.714640 -0.351211 || C -0.182219 3.291833 1.001627 || C 4.192693 -1.406462 0.109895 || C 5.473700 -0.620067 0.345589 || C 5.258261 0.651578 -0.466472 || C 3.787639 0.966389 -0.240153 || H 0.583665 2.691797 1.489899 || H 0.202281 4.304543 0.890598 || H -1.054178 3.334304 1.653826 || H -1.294337 3.314503 -0.852620 || H 0.338526 2.668930 -0.996020 || H -3.040923 2.037995 -0.299429 || H -0.193052 -3.066396 0.242464 || H 3.915486 -2.066229 0.929774 || H 4.249719 -2.022946 -0.792427 || H 5.570400 -0.376647 1.405524 || H 6.362417 -1.175785 0.055083 || H 5.909787 1.471614 -0.172468 || H 5.436261 0.454414 -1.525268 || H 3.628924 1.578154 0.654585 || H 3.313309 1.488794 -1.070635 || H -4.329006 -1.957390 0.115889 ===================================================================== Rosoxacin Coordinates: Atom XYZ O 5.237157 -1.343047 0.132944 || O 5.386850 0.839564 -0.280142 || O 2.840902 -2.384066 0.350087 || N 1.313474 1.349403 -0.358919 || N -6.072912 0.076636 -0.077678 || C 2.642523 1.126154 -0.314376 || C 3.218054 -0.089930 -0.086428 || C 2.388199 -1.246102 0.136006 || C 0.946137 -0.994134 0.092981 || C 0.052174 -2.051335 0.288083 || C -1.306870 -1.852966 0.252401 || C -1.831288 -0.568431 0.025227 || C -0.956509 0.491673 -0.170084 || C 0.428292 0.295058 -0.143886 || C 4.706262 -0.141284 -0.089080 || C 0.832231 2.724117 -0.543285 || C 0.436749 3.383683 0.761067 || C -3.286131 -0.344732 -0.005312 || C -3.858140 0.849956 0.436346 || C -5.234084 1.006237 0.382073 || C -5.523685 -1.063770 -0.498183 || C -4.162194 -1.322173 -0.479860 || H 1.641015 3.272352 -1.022684 || H 0.007522 2.709605 -1.255603 || H -0.355822 2.834831 1.268177 || H 1.287043 3.442250 1.439212 || H 0.081194 4.396579 0.579618 || H -1.362844 1.472338 -0.369673 || H -1.982369 -2.680015 0.427324 || H 0.478260 -3.028613 0.473021 || H 3.283984 1.984061 -0.477960 || H 4.496850 -1.987274 0.261234 || H -3.241300 1.639609 0.847684 || H -5.689453 1.927416 0.732226 || H -6.212364 -1.812832 -0.875590 || H -3.785251 -2.264316 -0.856049 ===================================================================== Ciprofloxacin Coordinates: Atom XYZ F -2.074431 -2.778971 -0.513797 || O 2.906969 -2.575102 -0.249514 || C 0.635085 0.245099 0.068999 || O 5.344453 -1.662402 0.006282 || C -1.684194 -0.483832 -0.062909 || C 3.398111 -0.286274 0.109133 || C 2.890285 0.969617 0.267143 || C 1.090106 -1.073774 -0.097822 || C 2.510004 -1.404729 -0.095243 || C 0.139660 -2.086828 -0.273264 || N -3.051275 -0.234265 -0.094242 || C -3.475895 1.156635 -0.187454 || C -4.938759 1.221510 -0.576438 || N -5.735028 0.506550 0.409784 || C -5.343746 -0.896694 0.444499 || C -3.890578 -0.992566 0.846657 || N 1.573672 1.268107 0.228424 || C -0.734909 0.523085 0.099706 || O 5.613332 0.522006 0.339233 || C 4.879378 -0.423585 0.164331 || C 1.133276 2.627026 0.439076 || C 0.531207 3.383106 -0.703761 || C 1.891084 3.744385 -0.192751 || C -1.191635 -1.793430 -0.268851 || H 0.484307 -3.098614 -0.437885 || H -1.066010 1.533621 0.272830 || H 0.714996 2.795397 1.424651 || H 0.480149 2.870843 -1.653810 || H -0.302776 4.037589 -0.495296 || H 2.737731 3.492715 -0.814023 || H 2.012641 4.649395 0.382825 || H 3.569103 1.796113 0.430068 || H -3.570361 -2.028439 0.861915 || H -3.766348 -0.580639 1.858221 || H -5.476780 -1.400037 -0.526317 || H -5.955833 -1.421147 1.178818 || H -5.047667 0.807479 -1.591938 || H -5.256374 2.264125 -0.607197 || H -2.872420 1.654878 -0.947161 || H -3.327925 1.686290 0.766601 || H 4.569047 -2.266044 -0.122048 || H -6.716097 0.585962 0.181835 ===================================================================== Enoxacin Coordinates: Atom XYZ F -1.908853 -2.850934 -0.105360 || O 3.084988 -2.370261 0.098170 || O 5.519186 1.121873 -0.109806 || O 5.512336 -1.110854 0.062480 || N 1.460602 1.389264 -0.217499 || N -0.688620 0.530461 -0.132809 || N -2.894920 -0.193558 -0.121389 || N -5.584286 0.644204 0.146651 || C 2.794941 1.208772 -0.169430 || C 3.426439 -0.001463 -0.063371 || C 2.640369 -1.232537 0.011267 || C 1.187697 -0.989388 -0.029954 || C 0.287016 -2.059205 -0.000280 || C -1.052143 -1.812755 -0.041029 || C -1.549834 -0.485179 -0.076000 || C 0.620241 0.282720 -0.129789 || C 0.895412 2.741945 -0.292366 || C 0.457832 3.264718 1.058684 || C 4.897299 0.080306 -0.041695 || C -3.826820 -0.896396 0.770002 || C -5.240882 -0.767161 0.251133 || C -4.693675 1.303037 -0.798248 || C -3.265095 1.209188 -0.307165 || H 3.397006 2.107032 -0.226751 || H 0.673304 -3.069835 0.025941 || H 1.665550 3.374832 -0.731207 || H 0.055533 2.708878 -0.984016 || H 1.293307 3.300155 1.757439 || H 0.059100 4.273541 0.961444 || H -0.320307 2.632380 1.481934 || H -3.546957 -1.939875 0.847204 || H -3.769546 -0.450022 1.771774 || H -5.313916 -1.295932 -0.712855 || H -5.923973 -1.252068 0.948985 || H -4.747677 0.862636 -1.807333 || H -4.973696 2.353691 -0.881474 || H -2.583873 1.654205 -1.027470 || H -3.152422 1.761637 0.635211 || H -6.542620 0.743924 -0.157561 || H 6.456584 -0.905039 0.064994 ===================================================================== Nadifloxacin Coordinates: Atom XYZ F -1.472353 -3.005953 0.310864 || O 5.978864 0.839014 -0.187115 || O 5.850498 -1.373255 0.031438 || O 3.470949 -2.455842 0.150980 || O -6.603793 0.624518 -0.359733 || N 1.897321 1.301336 -0.210702 || N -2.616220 -0.458390 0.012156 || C 3.226054 1.097535 -0.195001 || C 3.820121 -0.126882 -0.076595 || C 3.004106 -1.306400 0.042582 || C 1.561084 -1.070974 0.025178 || C 0.694517 -2.158745 0.132562 || C -0.655360 -1.949835 0.142815 || C -1.232925 -0.672391 0.025243 || C -0.374203 0.429947 -0.103605 || C 1.018299 0.224638 -0.085931 || C 1.389851 2.689682 -0.255045 || C 0.076788 2.702707 -1.015000 || C -0.939302 1.798004 -0.342988 || C 1.293849 3.257147 1.150919 || C 5.306701 -0.161744 -0.084810 || C -3.514519 -1.433121 -0.599647 || C -4.784985 -0.725797 -1.042344 || C -5.453576 -0.045578 0.134481 || C -4.480424 0.903103 0.818261 || C -3.201756 0.175609 1.190942 || H -7.055392 1.038259 0.378717 || H -5.750572 -0.821560 0.858206 || H -3.768731 -2.243827 0.096516 || H -5.474710 -1.439004 -1.494519 || H -4.552484 0.028407 -1.798206 || H -4.934991 1.336723 1.713004 || H -4.254937 1.725598 0.133963 || H -3.414382 -0.585756 1.958970 || H -2.475043 0.857759 1.628683 || H -1.267774 2.257235 0.595515 || H -1.845772 1.697426 -0.943124 || H -0.293296 3.726013 -1.074995 || H 2.136525 3.252640 -0.817347 || H 3.851987 1.977800 -0.286877 || H 5.114426 -2.033150 0.099691 || H 1.110640 -3.150342 0.242066 || H -3.009012 -1.890220 -1.448737 || H 0.255502 2.367804 -2.038828 || H 0.623134 2.667641 1.775381 || H 2.270086 3.266264 1.633446 || H 0.920200 4.280333 1.123853 ===================================================================== Fleroxacin Coordinates: Atom XYZ F -1.817409 -2.691339 0.518098 || F -0.800271 1.642145 -0.941689 || F 2.197343 3.228292 1.493885 || N 1.989082 1.174983 -0.551736 || N -2.714527 -0.216716 -0.196811 || N -5.509783 0.196831 -0.115352 || C 5.218971 -0.612234 -0.080673 || C 3.742461 -0.421196 -0.123181 || C 2.802065 -1.469153 0.167526 || C 1.394371 -1.093728 0.049702 || C 1.001960 0.212550 -0.311950 || C 3.290678 0.823504 -0.440659 || C 1.697059 2.604305 -0.726469 || C 1.196392 3.249959 0.539703 || C -0.373042 0.453319 -0.454506 || C -1.362265 -0.487402 -0.167327 || C -0.896602 -1.766002 0.208530 || C 0.427126 -2.072772 0.296029 || C -3.606848 -1.017890 -1.029874 || C -4.962383 -1.128302 -0.371223 || C -4.607649 0.951800 0.741572 || C -3.247501 1.106132 0.089542 || C -6.830103 0.107533 0.473566 || O 5.627085 -1.832455 0.267280 || O 5.994135 0.276827 -0.344044 || O 3.136071 -2.623307 0.489610 || H 4.014315 1.608344 -0.620766 || H 0.989764 2.757391 -1.534959 || H 2.634851 3.073837 -1.015591 || H 0.922911 4.289658 0.346864 || H 0.329633 2.730872 0.953337 || H 0.760200 -3.057840 0.591459 || H -3.176952 -2.002853 -1.183552 || H -3.715275 -0.539971 -2.013215 || H -5.648948 -1.666641 -1.027232 || H -4.864746 -1.714137 0.560618 || H -4.486437 0.465346 1.726380 || H -5.039882 1.939127 0.915884 || H -3.344760 1.710506 -0.820591 || H -2.570485 1.624094 0.767116 || H -7.498910 -0.430635 -0.197917 || H -7.235914 1.107255 0.627065 || H -6.831954 -0.413451 1.445011 || H 4.825762 -2.389530 0.430135 ===================================================================== Lomefloxacin Coordinates: Atom XYZ F -1.830343 -2.524600 -0.127714 || F -0.726172 2.024676 0.029156 || O 6.044031 0.397712 -0.063262 || O 5.626828 -1.789642 -0.036163 || O 3.120913 -2.556013 -0.040877 || N 2.061058 1.406338 -0.120776 || N -2.674792 0.069276 -0.162562 || N -5.428041 0.505317 -0.393574 || C 3.351123 1.009553 -0.093093 || C 3.776660 -0.284802 -0.067915 || C 2.811987 -1.350102 -0.058990 || C 1.414558 -0.925387 -0.067733 || C 0.425604 -1.914007 -0.051676 || C -0.891028 -1.567338 -0.075555 || C -1.328597 -0.225771 -0.087196 || C -0.320042 0.739028 -0.065713 || C 1.051536 0.439710 -0.092485 || C -3.596869 -0.448490 0.843418 || C -4.955069 -0.733999 0.226381 || C -5.945847 -1.205861 1.266007 || C -4.521836 0.955405 -1.439977 || C -3.166888 1.265234 -0.833275 || C 1.821377 2.864934 -0.115404 || C 1.606189 3.414183 1.277211 || C 5.247310 -0.512265 -0.055744 || H 4.811100 -2.351130 -0.033993 || H 4.093362 1.798483 -0.101034 || H 0.736790 -2.948953 -0.057065 || H -3.722812 0.293778 1.645729 || H -3.184952 -1.350633 1.287154 || H -4.804691 -1.525496 -0.528713 || H -6.922116 -1.397443 0.820092 || H -6.078679 -0.453088 2.043366 || H -5.613112 -2.131236 1.735251 || H -4.387836 0.206675 -2.237403 || H -4.926889 1.859493 -1.896704 || H -2.465641 1.546550 -1.616274 || H -3.260998 2.108888 -0.138690 || H 0.991781 3.089491 -0.776285 || H 2.709322 3.306543 -0.564795 || H 1.448130 4.490785 1.234155 || H 2.476631 3.228462 1.905919 || H 0.737371 2.969215 1.757457 || H -6.350893 0.355806 -0.779913 ===================================================================== Sweidan Coordinates: Atom XYZ S -0.837268 5.740654 0.209142 || Cl -5.524852 -3.825094 -0.210759 || Cl 7.664713 -1.527700 0.905861 || F -5.552036 -0.930907 -0.532700 || O -2.502975 1.289163 1.513876 || O 0.648878 1.581372 -1.978500 || O 1.985988 0.861502 0.397678 || O 2.658823 -0.585803 -1.200861 || N -0.485771 -2.981495 -0.217377 || N -1.760736 3.296079 0.744895 || N -0.167713 3.443843 -0.963697 || C -1.769543 -2.453849 -0.192212 || C -1.936886 -1.048148 -0.260863 || C -0.800075 -0.158192 -0.303182 || C 0.465833 -0.789806 -0.430671 || C 0.568305 -2.154694 -0.388923 || C -2.875279 -3.311573 -0.154089 || C -4.146804 -2.793114 -0.236673 || C -4.320012 -1.411502 -0.385664 || C -3.249120 -0.565229 -0.401712 || C -0.934485 1.254427 -0.262435 || C -1.801491 1.882628 0.701084 || C -0.926017 4.089317 -0.011884 || C -0.087438 2.048136 -1.111868 || C -2.606213 3.911395 1.783617 || C -1.885880 4.030275 3.108043 || C 0.711361 4.221491 -1.852503 || C 2.085750 4.407730 -1.248817 || C -0.278496 -4.411719 -0.178241 || C 0.872031 -4.958238 0.597336 || C -0.525292 -5.151097 1.098171 || C 1.755934 -0.041860 -0.365281 || C 3.940114 0.083348 -1.244051 || C 4.837837 -0.311947 -0.096701 || C 5.088895 -1.807974 -0.013735 || C 6.006148 -2.207131 1.114429 || H 1.532031 -2.638279 -0.439626 || H -2.745073 -4.378874 -0.078147 || H -3.424918 0.488223 -0.540229 || H -2.908082 4.885092 1.411141 || H -3.478887 3.272189 1.878031 || H -2.542121 4.480535 3.852069 || H -1.003227 4.661426 3.013519 || H -1.584264 3.050167 3.474538 || H 0.224174 5.174857 -2.031982 || H 0.768674 3.660978 -2.781171 || H 2.731536 4.951025 -1.937991 || H 2.545682 3.443433 -1.035374 || H 2.025640 4.977181 -0.322087 || H -0.545280 -4.905814 -1.105103 || H 1.401224 -5.799018 0.175188 || H 1.495539 -4.261253 1.138141 || H -0.828016 -4.564695 1.953440 || H -0.978955 -6.129089 1.034759 || H 4.359163 -0.220395 -2.202829 || H 3.764110 1.157992 -1.259995 || H 4.410770 0.052914 0.839533 || H 5.790281 0.207954 -0.223922 || H 5.490143 -2.179400 -0.960459 || H 4.140591 -2.334263 0.142449 || H 6.132753 -3.284362 1.178866 || H 5.652253 -1.838256 2.075180 ===================================================================== Hashimoto Coordinates: Atom XYZ F 1.384001 -3.331080 -0.070188 || O -6.034541 0.613976 -0.026653 || O -5.926140 -1.606751 -0.150740 || O -3.560422 -2.719163 -0.169384 || O 5.924785 -1.197311 0.828661 || N -1.949338 1.031477 0.082938 || N 2.542585 -0.780705 -0.008475 || C -3.279871 0.842613 0.048937 || C -3.885083 -0.379163 -0.036291 || C -3.080617 -1.571919 -0.091863 || C -1.636801 -1.352252 -0.057206 || C -0.777384 -2.450352 -0.117211 || C 0.573510 -2.255983 -0.073428 || C 1.162380 -0.978861 0.004475 || C 0.309598 0.136021 0.054445 || C -1.082485 -0.060689 0.042050 || C -1.424081 2.398398 0.281584 || C -0.122906 2.542714 -0.502592 || C 0.884108 1.518343 -0.001825 || C -1.315410 2.693316 1.768942 || C -5.371332 -0.397136 -0.070411 || C 3.425039 -1.662146 -0.764298 || C 4.635979 -0.860116 -1.216438 || C 5.359140 -0.214948 -0.039259 || C 4.392143 0.589354 0.812574 || C 3.184516 -0.246006 1.192585 || C 0.416918 3.967850 -0.461175 || C 1.613520 4.185728 -1.369803 || H -3.896832 1.732527 0.092663 || H -1.200337 -3.444169 -0.164465 || H -2.171495 3.062600 -0.157952 || H -0.361336 2.300569 -1.545078 || H 1.257860 1.841365 0.977498 || H 1.768152 1.485740 -0.642970 || H -0.611647 2.021543 2.260233 || H -0.987852 3.716683 1.943126 || H -2.282673 2.568146 2.253342 || H 2.882658 -2.052624 -1.623394 || H 3.750454 -2.520346 -0.163919 || H 4.318992 -0.076442 -1.909964 || H 5.325449 -1.507895 -1.764550 || H 6.150316 0.446255 -0.415024 || H 4.067724 1.468109 0.248769 || H 4.907480 0.940047 1.707403 || H 3.497896 -1.072045 1.845210 || H 2.461152 0.340842 1.754302 || H -0.384645 4.658929 -0.738249 || H 0.689933 4.224610 0.566299 || H 2.472946 3.591347 -1.057718 || H 1.384623 3.911733 -2.400820 || H 1.927250 5.228211 -1.370545 || H -5.195192 -2.276273 -0.173841 || H 6.505640 -1.759743 0.312286 ===================================================================== Ofloxacin Coordinates: Atom XYZ F -1.700537 -2.713825 -0.190383 || O 3.312289 -2.568520 -0.225871 || O 5.761313 -1.652414 -0.229270 || O 6.052746 0.544311 -0.015387 || O -0.708510 1.854682 0.491702 || N 2.024927 1.283041 0.203393 || N -2.623457 -0.189908 0.146977 || N -5.433916 0.097377 0.019889 || C 5.308919 -0.407485 -0.085246 || C 3.336282 0.998262 0.118871 || H 4.021332 1.836923 0.166478 || C 3.829125 -0.267875 -0.019044 || C 2.925513 -1.392301 -0.094926 || C 0.543047 -2.075249 -0.088782 || H 0.862480 -3.097979 -0.229582 || C -0.781047 -1.744589 -0.040335 || C -1.260957 -0.426840 0.136643 || C -0.286883 0.572668 0.255375 || C 1.079397 0.265248 0.140575 || C 1.505176 -1.065502 -0.007479 || C 1.552497 2.674150 0.240162 || H 2.318433 3.251169 0.762060 || C 0.288532 2.684402 1.074246 || H 0.501421 2.343318 2.092458 || H -0.141736 3.682510 1.120188 || C 1.344106 3.219755 -1.160341 || H 2.263288 3.162189 -1.740165 || H 1.032076 4.262554 -1.120045 || H 0.573706 2.656979 -1.686273 || C -6.750347 -0.142680 -0.533516 || H -7.197894 0.800012 -0.848657 || H -7.394928 -0.587676 0.224508 || H -6.733714 -0.819149 -1.404100 || C -3.481034 -0.868118 1.111768 || H -3.608291 -0.232806 1.999585 || H -3.012969 -1.794721 1.430507 || C -4.833196 -1.142397 0.494071 || H -4.714186 -1.874011 -0.325288 || H -5.497404 -1.586880 1.237819 || C -4.563703 0.730495 -0.960140 || H -5.034880 1.657725 -1.293328 || H -4.428760 0.089432 -1.849944 || C -3.208369 1.042071 -0.356086 || H -2.554712 1.464039 -1.116420 || H -3.325341 1.788720 0.438970 || H 4.978982 -2.260054 -0.261434 ===================================================================== Pefloxacin Coordinates: Atom XYZ F 1.457826 -3.087757 -0.771258 || O -5.617961 -0.993950 0.644130 || O -5.598771 1.232151 0.709626 || O -3.354429 -2.227959 0.203747 || N -1.559584 1.448699 -0.006598 || N 2.755654 -0.650021 -0.879871 || N 4.820696 0.544096 0.726501 || C -2.883472 1.321365 0.221711 || C -3.542159 0.130173 0.304035 || C -2.816770 -1.105718 0.140066 || C -1.389242 -0.954531 -0.105243 || C -0.591056 -2.090970 -0.284454 || C 0.744769 -1.972761 -0.524039 || C 1.405302 -0.720753 -0.578952 || C 0.601788 0.408080 -0.407030 || C -0.775439 0.308828 -0.184971 || C -0.990686 2.792886 -0.144085 || C -0.779686 3.194416 -1.589408 || C -5.004902 0.187238 0.570380 || C 3.713021 -1.466751 -0.125213 || C 4.205551 -0.721659 1.101681 || C 3.867258 1.376512 0.009005 || C 3.353907 0.635180 -1.213792 || C 5.345968 1.234815 1.885765 || H -4.937747 -1.700628 0.499519 || H -3.444651 2.239378 0.349429 || H -1.063080 -3.063899 -0.260439 || H 1.069940 1.378015 -0.426647 || H -0.062111 2.836991 0.426256 || H -1.683380 3.474088 0.346790 || H -0.113540 2.504754 -2.106392 || H -0.344511 4.190915 -1.646522 || H -1.726025 3.208985 -2.128451 || H 4.556553 -1.684668 -0.784599 || H 3.260255 -2.409540 0.158903 || H 3.361561 -0.568226 1.800809 || H 4.949278 -1.325939 1.625300 || H 4.369482 2.296999 -0.296911 || H 3.022485 1.669993 0.661307 || H 2.644223 1.235998 -1.780589 || H 4.200908 0.426751 -1.872879 || H 5.832730 2.159920 1.576883 || H 6.087588 0.610678 2.383777 || H 4.566632 1.489813 2.622791 ===================================================================== Sparfloxacin Coordinates: Atom XYZ F 0.812352 1.640693 0.646616 || F 1.494145 -2.773971 -0.841752 || O -5.993188 0.820809 0.724154 || O -5.890518 -1.378383 0.322109 || O -3.520713 -2.345251 -0.519489 || N -1.982019 1.349556 0.329497 || N -1.096779 -3.325793 -0.697339 || N 2.570684 -0.271156 -0.015745 || N 5.325510 0.377793 0.327393 || C -3.298653 1.088473 0.441846 || C -3.873860 -0.132501 0.246379 || C -3.048873 -1.254631 -0.181068 || C -1.603134 -0.994316 -0.180186 || C -1.081617 0.298174 0.098016 || C 0.293286 0.485982 0.165568 || C 1.214691 -0.528860 -0.133461 || C 0.670695 -1.762731 -0.468003 || C -0.692283 -2.050760 -0.454643 || C 3.164097 0.800502 -0.805899 || C 4.356315 1.400681 -0.072974 || C 4.706114 -0.731939 1.054344 || C 3.512586 -1.328723 0.310936 || C 5.747019 -1.788778 1.351178 || C 5.043969 2.459046 -0.906288 || C -1.555040 2.736409 0.365069 || C -0.986913 3.340869 -0.872319 || C -2.349277 3.745489 -0.397611 || C -5.331766 -0.160842 0.448955 || H -3.926731 1.934589 0.684016 || H -2.085646 -3.445468 -0.871688 || H -0.427551 -3.955679 -1.097594 || H 2.410676 1.557837 -1.012555 || H 3.504105 0.404809 -1.778552 || H 3.978174 1.848121 0.853606 || H 4.330404 -0.310068 1.993165 || H 3.873240 -1.847832 -0.591275 || H 3.012632 -2.068965 0.934418 || H 5.329600 -2.607138 1.937183 || H 6.140119 -2.216663 0.425941 || H 6.583290 -1.362437 1.901756 || H 5.425873 2.034973 -1.838034 || H 5.886617 2.887467 -0.367139 || H 4.359264 3.264501 -1.171110 || H -1.127205 3.041930 1.309722 || H -0.936802 2.709500 -1.748083 || H -0.157540 4.022767 -0.759120 || H -2.481618 4.716764 0.054734 || H -3.198553 3.400908 -0.969254 || H 5.769243 0.007632 -0.510201 || H -6.830632 -1.237501 0.496424 ===================================================================== Moxifloxacin Coordinates: Atom XYZ F 0.910666 -3.238337 -0.635156 || N -2.225553 1.243543 0.123799 || N 2.204867 -0.767283 -0.258986 || N 5.377443 0.917645 -1.025082 || O -6.259351 -1.327582 0.326679 || O -6.288371 0.872426 0.669653 || O -3.952758 -2.463853 -0.152652 || O 0.601851 1.404074 0.388167 || C -3.557310 1.062658 0.280532 || C -4.191537 -0.142530 0.238726 || C -3.434539 -1.336909 -0.035002 || C -1.993895 -1.145601 -0.144492 || C -1.179835 -2.266063 -0.327468 || C 0.173721 -2.135207 -0.396061 || C 0.838238 -0.897740 -0.226633 || C 0.009074 0.217162 0.024754 || C -1.393899 0.123045 -0.015139 || C -5.666441 -0.137944 0.433592 || C -1.746945 2.604492 -0.055313 || C -1.190866 2.997159 -1.378228 || C -2.527412 3.518187 -0.943707 || C 1.054957 1.386348 1.736686 || C 2.886883 0.423615 -0.772507 || C 4.310284 -0.066604 -1.073121 || C 5.625184 1.490083 0.293168 || C 5.964250 0.380498 1.269004 || C 4.821114 -0.620884 1.335839 || C 4.499287 -1.186253 -0.045799 || C 3.153607 -1.882213 -0.106090 || H -5.559287 -1.999668 0.125853 || H -4.146916 1.957958 0.426391 || H -1.649924 -3.233109 -0.438989 || H -1.286420 3.031749 0.824608 || H -1.183405 2.240973 -2.150480 || H -0.335797 3.655737 -1.384834 || H -2.614744 4.550303 -0.638859 || H -3.402235 3.124837 -1.440710 || H 0.219182 1.250425 2.429404 || H 1.525242 2.350172 1.921696 || H 1.786790 0.589032 1.900993 || H 2.914793 1.230556 -0.036366 || H 2.374667 0.815809 -1.654218 || H 4.322897 -0.511709 -2.071867 || H 4.770288 2.063715 0.691620 || H 6.454310 2.192588 0.200376 || H 6.168145 0.799669 2.255223 || H 6.878324 -0.119169 0.936744 || H 3.930723 -0.122634 1.738809 || H 5.047743 -1.437163 2.024376 || H 5.301109 -1.855421 -0.361984 || H 3.114361 -2.567953 -0.955381 || H 2.923770 -2.455859 0.792879 || H 5.218601 1.644547 -1.708227 ===================================================================== Norfloxacin Coordinates: Atom XYZ F -1.929322 -2.746080 -0.061569 || N 1.599429 1.471451 -0.208235 || N -2.984752 -0.198683 -0.174877 || N -5.694492 0.544575 0.162167 || O 5.452901 -1.349883 0.033973 || O 5.662361 0.861681 -0.112541 || O 3.036983 -2.353885 0.070566 || C 2.923169 1.216574 -0.165171 || C 3.468801 -0.030788 -0.077757 || C 2.610200 -1.186530 -0.011592 || C 0.261645 -1.951339 0.003003 || C -1.077726 -1.704662 -0.035602 || C -1.611088 -0.395901 -0.100371 || C -0.692028 0.650678 -0.153281 || C 0.688626 0.417161 -0.140029 || C 1.181199 -0.896676 -0.044338 || C 4.954012 -0.117232 -0.055178 || C 1.150825 2.867363 -0.238177 || C 0.756562 3.383563 1.129983 || C -3.451191 1.130989 -0.546950 || C -4.911815 1.073581 -0.944333 || C -5.260370 -0.809971 0.478591 || C -3.808917 -0.778343 0.897504 || H 4.693581 -1.986005 0.065955 || H 0.636636 -2.964946 0.039929 || H -1.065947 1.660696 -0.183150 || H 1.603351 3.349337 1.814263 || H 0.419374 4.416729 1.063595 || H -0.048023 2.793763 1.566757 || H 1.975485 3.449116 -0.646219 || H 0.332389 2.951688 -0.953313 || H 3.582959 2.074731 -0.208876 || H -3.707164 -0.167467 1.805388 || H -3.458684 -1.779753 1.122680 || H -5.863764 -1.195697 1.300760 || H -5.367783 -1.501919 -0.371674 || H -5.259002 2.079823 -1.181544 || H -4.999892 0.464417 -1.858133 || H -3.326173 1.845515 0.281687 || H -2.858832 1.484076 -1.391242 || H -6.675303 0.545112 -0.079915 ===================================================================== Method RmPW1PW91 basis 6-311+G(2d,2p) results ===================================================================== Cinoxacin Coordinates: Atom XYZ N -0.775952 1.429806 -0.291182 || N -2.001038 0.971080 -0.238609 || O -3.915688 -1.979363 0.117930 || O -4.578857 0.123760 -0.150363 || O -1.410375 -2.499094 0.207476 || O 3.709086 -1.668831 0.172902 || O 3.994801 0.593048 -0.111521 || C -3.697977 -0.681349 -0.042350 || C -2.236174 -0.299541 -0.076511 || C -1.183379 -1.287454 0.057752 || C 0.156365 -0.750765 0.003075 || C 1.258583 -1.623651 0.122826 || C 2.495358 -1.070271 0.063358 || C 4.679370 -0.659222 -0.057959 || C 2.675727 0.307905 -0.106420 || C 1.639603 1.184292 -0.221701 || C 0.339256 0.631461 -0.169370 || C -0.693239 2.885636 -0.428933 || C -0.508503 3.590934 0.902123 || H 5.175015 -0.836414 -1.014154 || H 5.391425 -0.642512 0.764654 || H 1.079882 -2.679438 0.257171 || H 1.821486 2.239078 -0.339020 || H 0.105597 3.122110 -1.129853 || H -1.632446 3.176852 -0.889068 || H -0.473295 4.668225 0.744612 || H -1.344444 3.371148 1.563941 || H 0.412416 3.290811 1.400071 || H -3.038389 -2.440074 0.183433 ===================================================================== Nalidixic Acid Coordinates: Atom XYZ C -1.114492 3.255269 0.905434 || C -0.755737 2.629424 -0.428806 || N -0.144036 1.303988 -0.284995 || C 1.192923 1.184023 -0.239781 || C 1.861510 0.008384 -0.071868 || C 1.129714 -1.220119 0.076067 || C -0.322162 -1.076215 0.026002 || C -1.165906 -2.178764 0.148992 || C -2.527142 -2.001946 0.096494 || C -3.039403 -0.709442 -0.080436 || N -2.250898 0.350965 -0.197623 || C -0.933744 0.174215 -0.148539 || C -4.512531 -0.458577 -0.144520 || O 1.671931 -2.325025 0.233018 || C 3.351711 0.059599 -0.052917 || O 3.947502 -1.111210 0.112446 || O 3.962160 1.091905 -0.178350 || H -1.544801 4.242979 0.743365 || H -0.037919 3.244174 -0.968187 || H -1.639686 2.514410 -1.048689 || H 1.766736 2.094366 -0.349745 || H -0.715252 -3.152443 0.282984 || H -3.202093 -2.840217 0.188941 || H -5.081018 -1.381733 -0.064511 || H -4.768968 0.032953 -1.082664 || H -4.814710 0.210177 0.661490 || H 3.242836 -1.805923 0.192040 || H -1.847291 2.647349 1.431908 || H -0.234487 3.368777 1.537758 ===================================================================== Oxolinic Acid Coordinates: Atom XYZ N 0.741516 1.504797 -0.289944 || C 1.988453 1.008602 -0.238458 || C 2.284092 -0.308880 -0.071686 || C 1.225449 -1.268867 0.065219 || C -0.126312 -0.725134 0.008291 || C -1.207733 -1.621612 0.127924 || C -2.462621 -1.107112 0.065166 || C -2.680141 0.259106 -0.108534 || C -1.663753 1.161753 -0.222222 || C -0.348724 0.653072 -0.165614 || O -3.662014 -1.740399 0.184097 || C -4.651850 -0.763998 -0.096493 || O -4.008988 0.511580 -0.111522 || C 0.571041 2.952946 -0.415676 || C 0.306510 3.642286 0.911509 || O 4.610089 0.116015 -0.160461 || C 3.723968 -0.694796 -0.043557 || O 3.949771 -1.988094 0.119823 || O 1.432827 -2.485543 0.219418 || H 2.800490 1.715379 -0.339886 || H -0.997940 -2.671483 0.265541 || H -1.879827 2.209682 -0.343969 || H -5.090216 -0.953884 -1.079012 || H -5.406785 -0.774459 0.686462 || H 1.486379 3.334300 -0.862197 || H -0.224258 3.147216 -1.133376 || H 1.139306 3.489847 1.596458 || H -0.596582 3.267103 1.389224 || H 0.187942 4.713659 0.753577 || H 3.067115 -2.443596 0.190727 ===================================================================== Pipemidic Acid Coordinates: Atom XYZ N -0.803537 0.472048 -0.335879 || C -1.621646 -0.584675 -0.253950 || N -1.223444 -1.866864 -0.081239 || C 0.069179 -2.066490 0.024395 || C 1.024260 -1.049451 -0.035416 || C 0.493183 0.228387 -0.226439 || N 1.356807 1.303416 -0.313474 || C 2.683861 1.090245 -0.196904 || C 3.281842 -0.117814 -0.006690 || C 2.459968 -1.329066 0.092323 || C 4.755046 -0.060385 0.077575 || O 5.347704 -1.242948 0.252989 || O 5.390527 0.968382 -0.003888 || N -2.951670 -0.361886 -0.340900 || C -3.925211 -1.440592 -0.354999 || C -5.063971 -1.125198 0.596970 || N -5.642714 0.162538 0.251442 || C -4.657973 1.223166 0.367786 || C -3.508569 0.954411 -0.587873 || O 2.878492 -2.461320 0.261967 || C 0.845404 2.664634 -0.478405 || C 0.472246 3.315329 0.840632 || H 3.310856 1.968468 -0.268228 || H 1.622888 3.232546 -0.986126 || H -0.015952 2.609814 -1.137958 || H 0.107474 4.326931 0.664292 || H -0.312622 2.750980 1.340409 || H 1.332574 3.377283 1.506423 || H 0.411114 -3.085214 0.165095 || H -4.323706 -1.545948 -1.369180 || H -3.425727 -2.362049 -0.079199 || H -4.678196 -1.151518 1.627518 || H -5.827863 -1.896977 0.504236 || H -2.724552 1.693248 -0.468045 || H -3.879008 0.999534 -1.617317 || H -5.122707 2.173972 0.106409 || H -4.251817 1.313001 1.387416 || H -6.443468 0.358152 0.833095 || H 6.293107 -1.054924 0.288941 ===================================================================== Piromidic Acid Coordinates: Atom XYZ O -5.018089 -1.325295 0.037191 || O -5.175068 0.878827 -0.200831 || O -2.678622 -2.393876 0.170008 || N 1.073559 0.514689 -0.132839 || N 1.470279 -1.841487 0.129509 || N -1.081088 1.352678 -0.240029 || N 3.194633 -0.342446 -0.045921 || C 1.873965 -0.552846 -0.017132 || C 0.176221 -2.037649 0.148182 || C -0.769432 -1.010869 0.026558 || C -2.195999 -1.256344 0.047702 || C -3.008844 -0.068041 -0.085822 || C -2.415855 1.146301 -0.217269 || C -0.229281 0.275813 -0.113996 || C -4.499640 -0.114181 -0.090020 || C -0.552973 2.715252 -0.345139 || C -0.278180 3.341131 1.009208 || C 4.185639 -1.402942 0.109225 || C 5.483900 -0.631028 0.315544 || C 5.264414 0.648525 -0.487225 || C 3.794413 0.970161 -0.241323 || H 0.468029 2.766868 1.554640 || H 0.099943 4.354420 0.877155 || H -1.185082 3.394600 1.610824 || H -1.288849 3.293269 -0.900793 || H 0.356213 2.665229 -0.936995 || H -3.041747 2.022880 -0.316992 || H -0.176892 -3.055789 0.263163 || H 3.925115 -2.051834 0.941526 || H 4.220775 -2.022644 -0.790004 || H 5.610960 -0.394008 1.372883 || H 6.355188 -1.197500 -0.005431 || H 5.920252 1.463674 -0.189488 || H 5.429444 0.458148 -1.548600 || H 3.657276 1.586423 0.651281 || H 3.319412 1.488640 -1.072129 || H -4.267586 -1.973358 0.112013 ===================================================================== Rosoxacin Coordinates: Atom XYZ O 5.199612 -1.362461 0.140913 || O 5.384157 0.809696 -0.292273 || O 2.837252 -2.373082 0.369125 || N 1.310204 1.346641 -0.358697 || N -6.063644 0.072710 -0.082225 || C 2.633708 1.119837 -0.324365 || C 3.206957 -0.091679 -0.086582 || C 2.379316 -1.241388 0.149361 || C 0.938575 -0.989086 0.109105 || C 0.049107 -2.046915 0.311173 || C -1.308573 -1.850242 0.273648 || C -1.828063 -0.567875 0.040158 || C -0.958440 0.491443 -0.156671 || C 0.427009 0.297617 -0.133420 || C 4.696574 -0.160710 -0.091622 || C 0.840356 2.715679 -0.579652 || C 0.496638 3.445138 0.706943 || C -3.287457 -0.345746 0.002565 || C -3.871103 0.786154 0.566158 || C -5.245862 0.944686 0.499009 || C -5.505400 -1.007977 -0.618833 || C -4.143583 -1.263277 -0.601069 || H -0.287018 2.934676 1.263838 || H 1.371352 3.524249 1.350848 || H 0.150957 4.452663 0.478685 || H 1.637820 3.234936 -1.106320 || H -0.007691 2.684050 -1.261127 || H 3.278636 1.969707 -0.503077 || H 4.442000 -1.990624 0.274588 || H 0.474323 -3.022020 0.501787 || H -1.982294 -2.676383 0.450888 || H -1.370535 1.468737 -0.352339 || H -3.756212 -2.154201 -1.075050 || H -6.181429 -1.709124 -1.094130 || H -5.713165 1.816682 0.941788 || H -3.269379 1.524003 1.078508 ===================================================================== Ciprofloxacin Coordinates: Atom XYZ F -2.072187 -2.779452 -0.481826 || O 2.903904 -2.566590 -0.260560 || C 0.637162 0.248518 0.063843 || O 5.306077 -1.684040 -0.006884 || C -1.683702 -0.478902 -0.054193 || C 3.389837 -0.287951 0.103278 || C 2.885241 0.965308 0.263119 || C 1.084885 -1.069111 -0.100912 || C 2.502667 -1.401241 -0.103114 || C 0.134960 -2.082146 -0.266736 || N -3.046365 -0.225249 -0.073898 || C -3.475890 1.156480 -0.200064 || C -4.937387 1.209351 -0.606509 || N -5.739373 0.501417 0.372835 || C -5.342039 -0.893669 0.444586 || C -3.888419 -0.977139 0.860470 || N 1.574710 1.267459 0.220598 || C -0.732487 0.524549 0.097773 || O 5.613397 0.491117 0.330147 || C 4.871515 -0.444414 0.155251 || C 1.145469 2.624312 0.444236 || C 0.558758 3.415014 -0.686916 || C 1.919595 3.750998 -0.158802 || C -1.193473 -1.789776 -0.254552 || H 0.475203 -3.094867 -0.427425 || H -1.061027 1.535811 0.262591 || H 0.726929 2.783873 1.430128 || H 0.513445 2.929127 -1.650302 || H -0.268252 4.073573 -0.465811 || H 2.764476 3.510970 -0.786407 || H 2.044478 4.638300 0.442820 || H 3.567422 1.785137 0.431687 || H -3.570538 -2.013154 0.883602 || H -3.779725 -0.558045 1.869385 || H -5.464237 -1.418863 -0.514032 || H -5.952648 -1.402596 1.190200 || H -5.031093 0.785611 -1.617747 || H -5.255139 2.251338 -0.646383 || H -2.874236 1.641260 -0.967772 || H -3.347494 1.706310 0.743254 || H 4.512573 -2.270197 -0.135452 || H -6.720437 0.581125 0.151191 ===================================================================== Enoxacin Coordinates: Atom XYZ F -1.940594 -2.817083 -0.032650 || O 3.045953 -2.388711 0.096693 || O 5.511572 1.073678 -0.179058 || O 5.501623 -1.147173 -0.018091 || N 1.469186 1.383130 -0.189638 || N -0.687766 0.544137 -0.096992 || N -2.897644 -0.159440 -0.082895 || N -5.604403 0.629159 0.033012 || C 2.796271 1.182510 -0.172997 || C 3.415671 -0.031412 -0.085271 || C 2.616671 -1.249939 0.010419 || C 1.166854 -0.986488 -0.008416 || C 0.257668 -2.046814 0.037414 || C -1.075963 -1.788492 0.010954 || C -1.559471 -0.455942 -0.034261 || C 0.617481 0.290042 -0.100413 || C 0.936476 2.745505 -0.234632 || C 0.629022 3.304058 1.142221 || C 4.889243 0.036274 -0.099848 || C -3.841090 -0.836054 0.806551 || C -5.243171 -0.762025 0.237046 || C -4.691968 1.263045 -0.901040 || C -3.279093 1.219985 -0.350108 || H 3.411895 2.068957 -0.239070 || H 0.633488 -3.060187 0.063683 || H 1.681180 3.354691 -0.743547 || H 0.041067 2.726687 -0.849089 || H 1.523133 3.330299 1.764426 || H 0.249476 4.321560 1.051663 || H -0.126077 2.701679 1.642735 || H -3.550422 -1.870119 0.941380 || H -3.828988 -0.340425 1.784959 || H -5.276073 -1.350611 -0.692034 || H -5.936364 -1.212425 0.947370 || H -4.695359 0.777899 -1.889081 || H -4.984520 2.304236 -1.037166 || H -2.583464 1.639627 -1.070352 || H -3.219856 1.820742 0.564714 || H -6.555747 0.704533 -0.294425 || H 6.445590 -0.950165 -0.038802 ===================================================================== Nadifloxacin Coordinates: Atom XYZ F -1.493117 -2.961845 0.340946 || O 5.991265 0.766353 -0.222487 || O 5.804372 -1.436947 0.006152 || O 3.447242 -2.462375 0.161787 || O -6.634251 0.583097 -0.344653 || N 1.915369 1.303184 -0.189791 || N -2.617793 -0.407629 -0.008943 || C 3.235863 1.080946 -0.193321 || C 3.814222 -0.147885 -0.080445 || C 2.988531 -1.313028 0.053658 || C 1.548912 -1.060461 0.048223 || C 0.673782 -2.137814 0.164583 || C -0.671516 -1.913923 0.169473 || C -1.233273 -0.632830 0.030501 || C -0.362901 0.455067 -0.092128 || C 1.027166 0.238905 -0.066234 || C 1.436023 2.694980 -0.243725 || C 0.113813 2.729943 -0.989958 || C -0.911436 1.832337 -0.320018 || C 1.374622 3.299573 1.152354 || C 5.301853 -0.217508 -0.107510 || C -3.478091 -1.352338 -0.710116 || C -4.770933 -0.658475 -1.111294 || C -5.474583 -0.093933 0.106370 || C -4.536854 0.822995 0.878437 || C -3.230246 0.116056 1.205399 || H 5.044237 -2.072933 0.087475 || H 3.875346 1.947832 -0.295135 || H 1.077038 -3.133526 0.276490 || H -1.228952 2.280753 0.625350 || H -0.244561 3.757723 -1.033846 || H 0.684821 2.756922 1.796795 || H 2.356275 3.279530 1.623412 || H 1.047342 4.337394 1.094684 || H -7.121966 0.902797 0.415002 || H -1.815370 1.745254 -0.922202 || H 0.279414 2.400579 -2.017089 || H 2.180440 3.236769 -0.826543 || H -3.710692 -2.228169 -0.093332 || H -2.953277 -1.710187 -1.593876 || H -5.429063 -1.364450 -1.618367 || H -4.560289 0.156875 -1.805704 || H -5.010566 1.158551 1.804436 || H -4.337889 1.705943 0.267854 || H -3.415671 -0.698246 1.922110 || H -2.537154 0.803114 1.686753 || H -5.763186 -0.931479 0.756460 ===================================================================== Fleroxacin Coordinates: Atom XYZ F -1.811480 -2.714675 0.530227 || F -0.810179 1.654850 -0.818101 || F 2.367206 3.351078 1.373716 || N 1.979178 1.160340 -0.524576 || N -2.726037 -0.229884 -0.125630 || N -5.518203 0.222560 -0.143916 || C 5.202809 -0.652660 -0.097336 || C 3.726485 -0.440963 -0.125811 || C 2.789396 -1.485768 0.162196 || C 1.382286 -1.105097 0.062197 || C 0.993313 0.203043 -0.278223 || C 3.275188 0.802806 -0.434516 || C 1.704619 2.580700 -0.761182 || C 1.305875 3.327724 0.488542 || C -0.384659 0.449252 -0.386458 || C -1.370980 -0.493552 -0.108961 || C -0.902380 -1.778354 0.236260 || C 0.419547 -2.085492 0.307542 || C -3.591464 -0.990004 -1.018489 || C -4.984242 -1.095061 -0.432377 || C -4.649385 0.925509 0.779285 || C -3.257649 1.082821 0.193940 || C -6.875751 0.150694 0.349480 || O 5.582925 -1.877367 0.231601 || O 5.983810 0.228046 -0.357236 || O 3.127548 -2.639888 0.467043 || H 4.002653 1.578592 -0.626160 || H 0.944158 2.700069 -1.524417 || H 2.626071 3.011930 -1.144318 || H 1.051928 4.357233 0.232791 || H 0.460733 2.864742 0.994906 || H 0.750392 -3.075669 0.583921 || H -3.179749 -1.983086 -1.168926 || H -3.646235 -0.490444 -1.994133 || H -5.638091 -1.588035 -1.153074 || H -4.946774 -1.723680 0.472869 || H -4.578549 0.401726 1.747665 || H -5.066418 1.916076 0.967136 || H -3.313283 1.726904 -0.689865 || H -2.611240 1.560041 0.927184 || H -7.509651 -0.340259 -0.388385 || H -7.262493 1.156375 0.511964 || H -6.956951 -0.406289 1.296315 || H 4.766698 -2.418529 0.392987 ===================================================================== Lomefloxacin Coordinates: Atom XYZ F -1.801481 -2.547702 -0.150606 || F -0.734694 2.006703 -0.002605 || O 6.039846 0.400244 -0.050174 || O 5.600890 -1.778751 -0.021132 || O 3.137246 -2.536393 -0.030527 || N 2.050895 1.409162 -0.112813 || N -2.673450 0.040570 -0.198511 || N -5.424373 0.503868 -0.378742 || C 3.337534 1.019613 -0.085366 || C 3.770693 -0.269054 -0.058689 || C 2.816193 -1.336854 -0.051448 || C 1.417090 -0.920566 -0.068498 || C 0.438049 -1.915899 -0.061755 || C -0.878067 -1.580194 -0.097007 || C -1.325172 -0.242498 -0.115656 || C -0.324842 0.726075 -0.084849 || C 1.050021 0.438524 -0.095449 || C -3.575443 -0.449432 0.836245 || C -4.959015 -0.717700 0.264260 || C -5.927782 -1.141550 1.349770 || C -4.540755 0.920192 -1.452307 || C -3.166958 1.224093 -0.882618 || C 1.810613 2.863457 -0.112581 || C 1.599339 3.431331 1.277924 || C 5.242359 -0.504851 -0.043204 || H 4.773002 -2.328659 -0.020128 || H 4.077480 1.808117 -0.091861 || H 0.752713 -2.949002 -0.062648 || H -3.664902 0.299389 1.634947 || H -3.172343 -1.360188 1.268455 || H -4.851234 -1.535597 -0.465505 || H -6.918124 -1.328033 0.932621 || H -6.022841 -0.362952 2.106599 || H -5.595063 -2.060580 1.831740 || H -4.435432 0.155292 -2.236229 || H -4.941344 1.823919 -1.912285 || H -2.483932 1.478683 -1.689663 || H -3.242251 2.082290 -0.206785 || H 0.976663 3.084779 -0.767144 || H 2.694488 3.305524 -0.566788 || H 1.458202 4.509850 1.213589 || H 2.466068 3.240764 1.909960 || H 0.720815 3.004934 1.756370 || H -6.364878 0.376336 -0.723859 ===================================================================== Sweidan Coordinates: Atom XYZ S -2.102089 5.496149 0.046338 || Cl -4.763234 -4.679662 -0.396928 || Cl 8.040904 -0.412252 0.723957 || F -5.278954 -1.817282 -0.645766 || O -2.709375 0.854057 1.550521 || O 0.473355 1.735548 -1.788617 || O 1.843526 1.130990 0.655652 || O 2.755416 -0.065797 -1.015946 || N 0.036621 -2.987707 -0.147041 || N -2.376878 2.949614 0.758286 || N -0.804878 3.388547 -0.915505 || C -1.312063 -2.683935 -0.179680 || C -1.713590 -1.330738 -0.232910 || C -0.741996 -0.257623 -0.218805 || C 0.611215 -0.669288 -0.306263 || C 0.935297 -1.997607 -0.266598 || C -2.256250 -3.716590 -0.212097 || C -3.589479 -3.423639 -0.341323 || C -3.990778 -2.089357 -0.463157 || C -3.082537 -1.075182 -0.415062 || C -1.117919 1.107974 -0.174800 || C -2.121838 1.567593 0.749009 || C -1.746116 3.868015 -0.040642 || C -0.404916 2.049540 -0.993120 || C -3.358148 3.399740 1.754407 || C -2.717306 3.722832 3.090423 || C -0.120381 4.308059 -1.832697 || C 1.143054 4.893994 -1.232596 || C 0.485054 -4.358108 -0.098306 || C 1.662391 -4.714948 0.751428 || C 0.289424 -5.156916 1.154166 || C 1.769748 0.269346 -0.176528 || C 3.907148 0.798032 -1.008338 || C 4.941835 0.380751 0.013881 || C 5.526702 -1.000513 -0.238902 || C 6.556325 -1.430338 0.780864 || H 1.967131 -2.308509 -0.280031 || H -1.949145 -4.746467 -0.151014 || H -3.435730 -0.065629 -0.530839 || H -3.850533 4.272323 1.339442 || H -4.072537 2.590182 1.862487 || H -3.483725 4.048189 3.793993 || H -1.990512 4.526730 2.986254 || H -2.225425 2.844949 3.505485 || H -0.829022 5.091075 -2.081092 || H 0.112816 3.728393 -2.720247 || H 1.624249 5.547355 -1.960645 || H 1.843552 4.106040 -0.962729 || H 0.912237 5.483415 -0.347232 || H 0.376606 -4.875437 -1.043020 || H 2.353439 -5.442861 0.354431 || H 2.116702 -3.935616 1.344779 || H -0.161997 -4.650142 1.994191 || H 0.018746 -6.196837 1.047873 || H 4.300716 0.727475 -2.020703 || H 3.569824 1.814758 -0.826093 || H 4.500534 0.433029 1.010855 || H 5.742065 1.123014 -0.010374 || H 5.967889 -1.046623 -1.236801 || H 4.728999 -1.749048 -0.218705 || H 6.891982 -2.448259 0.606456 || H 6.178073 -1.349922 1.797073 ===================================================================== Hashimoto Coordinates: Atom XYZ F 1.472344 -3.246439 -0.124312 || O -6.049115 0.445835 -0.007052 || O -5.840602 -1.763072 -0.145142 || O -3.475653 -2.777411 -0.175164 || O 5.938836 -1.427766 0.675399 || N -1.977683 1.006923 0.108156 || N 2.570163 -0.652555 -0.070391 || C -3.296167 0.777512 0.073252 || C -3.862964 -0.458142 -0.026806 || C -3.026339 -1.621761 -0.093324 || C -1.589604 -1.358398 -0.066738 || C -0.701142 -2.428337 -0.142017 || C 0.641804 -2.192350 -0.112563 || C 1.190844 -0.898511 -0.044600 || C 0.305318 0.183641 0.025462 || C -1.080445 -0.053563 0.036157 || C -1.502725 2.383423 0.322911 || C -0.214159 2.586265 -0.470860 || C 0.833358 1.587732 0.001144 || C -1.402155 2.677336 1.814217 || C -5.349666 -0.536633 -0.058603 || C 3.438660 -1.499577 -0.883316 || C 4.709473 -0.734302 -1.220024 || C 5.430025 -0.265880 0.033596 || C 4.473454 0.503285 0.939691 || C 3.194013 -0.276630 1.194859 || C 0.270108 4.033625 -0.419686 || C 1.355915 4.351893 -1.438199 || H -5.073461 -2.395885 -0.173157 || H -3.943442 1.642633 0.130925 || H -1.090857 -3.434312 -0.194084 || H -1.114269 3.713183 1.983699 || H -2.366279 2.516165 2.294430 || H -0.674907 2.031564 2.304110 || H 2.259875 3.768007 -1.266874 || H 1.015220 4.145560 -2.453702 || H 1.634717 5.403932 -1.390874 || H 0.634312 4.263936 0.584419 || H -0.582688 4.695573 -0.592891 || H -2.270724 3.026412 -0.107916 || H 1.191163 1.887690 0.991282 || H 1.712126 1.600170 -0.643111 || H 2.494833 0.322919 1.773863 || H 3.417404 -1.172927 1.787906 || H 3.701668 -2.427642 -0.369977 || H 2.909346 -1.763580 -1.796869 || H 4.464436 0.135582 -1.831920 || H 5.379140 -1.372455 -1.796872 || H 4.962649 0.732623 1.889869 || H 4.230845 1.456602 0.464573 || H 6.414660 -1.162703 1.462883 || H 6.260632 0.387461 -0.254500 || H -0.458219 2.352406 -1.512396 ===================================================================== Ofloxacin Coordinates: Atom XYZ F -1.662706 -2.745617 -0.240479 || O 3.339142 -2.544858 -0.233335 || O 5.743442 -1.637410 -0.173529 || O 6.049221 0.552255 0.057190 || O -0.717067 1.831733 0.421815 || N 2.011135 1.283775 0.189460 || N -2.621509 -0.231737 0.078114 || N -5.429258 0.115716 0.069792 || C 5.307980 -0.395955 -0.034047 || C 3.320976 1.007563 0.137507 || H 4.002867 1.844568 0.211070 || C 3.825133 -0.250492 0.000650 || C 2.935400 -1.377604 -0.102773 || C 0.562937 -2.080578 -0.132424 || H 0.890304 -3.100478 -0.266871 || C -0.761918 -1.764131 -0.093216 || C -1.255074 -0.451279 0.076125 || C -0.292844 0.554077 0.201738 || C 1.078134 0.260951 0.106078 || C 1.512239 -1.062620 -0.039364 || C 1.540534 2.668895 0.256917 || H 2.283949 3.226780 0.827272 || C 0.248907 2.654971 1.050380 || H 0.432909 2.294673 2.066065 || H -0.185698 3.649670 1.098353 || C 1.382703 3.278101 -1.127355 || H 2.320697 3.229719 -1.677452 || H 1.089575 4.324187 -1.043361 || H 0.619889 2.753224 -1.699682 || C -6.786242 -0.084731 -0.386682 || H -7.215600 0.867751 -0.696828 || H -7.393597 -0.480648 0.427003 || H -6.853601 -0.783942 -1.235633 || C -3.446354 -0.870959 1.092679 || H -3.511860 -0.226066 1.979095 || H -2.995944 -1.812358 1.392003 || C -4.840560 -1.118926 0.553781 || H -4.787590 -1.880245 -0.242114 || H -5.468223 -1.515900 1.353070 || C -4.596107 0.697908 -0.964689 || H -5.053719 1.630930 -1.297790 || H -4.515401 0.031199 -1.840107 || C -3.206244 0.994625 -0.430806 || H -2.583312 1.380524 -1.234028 || H -3.278053 1.764104 0.344584 || H 4.948688 -2.234064 -0.226033 ===================================================================== Pefloxacin Coordinates: Atom XYZ F 1.436534 -3.071879 -0.768077 || O -5.607244 -1.027493 0.620052 || O -5.631346 1.193253 0.716448 || O -3.373890 -2.219991 0.177377 || N -1.585213 1.451082 0.011380 || N 2.735729 -0.630076 -0.831821 || N 4.898399 0.512638 0.671016 || C -2.903786 1.316974 0.236936 || C -3.559660 0.127031 0.301989 || C -2.833414 -1.101394 0.126409 || C -1.407082 -0.945047 -0.110761 || C -0.608878 -2.078787 -0.294313 || C 0.725747 -1.958446 -0.520758 || C 1.385880 -0.705956 -0.558845 || C 0.578552 0.417622 -0.388589 || C -0.799446 0.317969 -0.174468 || C -1.029176 2.799826 -0.086716 || C -0.870206 3.279802 -1.518950 || C -5.025905 0.160052 0.565798 || C 3.692963 -1.469759 -0.115775 || C 4.274296 -0.732184 1.080436 || C 3.942822 1.366474 -0.007368 || C 3.347941 0.632620 -1.200319 || C 5.524192 1.190796 1.784005 || H -4.905088 -1.716587 0.466894 || H -3.469089 2.228367 0.376915 || H -1.077631 -3.052205 -0.282679 || H 1.045693 1.386625 -0.398373 || H -0.083090 2.826003 0.451434 || H -1.707092 3.454713 0.456106 || H -0.213785 2.628000 -2.092586 || H -0.448054 4.284185 -1.528188 || H -1.835459 3.312618 -2.022045 || H 4.498018 -1.728529 -0.806592 || H 3.220952 -2.389220 0.207562 || H 3.476198 -0.558682 1.823760 || H 5.029441 -1.361158 1.554579 || H 4.457905 2.264173 -0.353869 || H 3.139382 1.691006 0.677581 || H 2.630487 1.253097 -1.731970 || H 4.157577 0.402944 -1.897245 || H 6.025939 2.091691 1.431535 || H 6.272825 0.541380 2.236571 || H 4.804466 1.481281 2.565981 ===================================================================== Sparfloxacin Coordinates: Atom XYZ F 0.789913 1.659670 0.623832 || F 1.510120 -2.749137 -0.854786 || O -5.976728 0.776482 0.759224 || O -5.868058 -1.414792 0.386282 || O -3.492539 -2.351075 -0.552184 || N -1.990261 1.343381 0.311930 || N -1.078852 -3.293776 -0.775755 || N 2.572621 -0.253219 -0.000396 || N 5.300499 0.291787 0.216381 || C -3.295438 1.063562 0.446562 || C -3.860372 -0.158881 0.253318 || C -3.031553 -1.263466 -0.203828 || C -1.589625 -0.986884 -0.214465 || C -1.081756 0.303748 0.074942 || C 0.289196 0.498114 0.152779 || C 1.219055 -0.510728 -0.136454 || C 0.685614 -1.742386 -0.487745 || C -0.675831 -2.033935 -0.497190 || C 3.177134 0.799359 -0.803092 || C 4.387277 1.382848 -0.091673 || C 4.700045 -0.720409 1.073255 || C 3.503350 -1.313557 0.342942 || C 5.720156 -1.791044 1.407477 || C 5.083477 2.418754 -0.952429 || C -1.584450 2.732460 0.350612 || C -1.089156 3.380376 -0.900398 || C -2.430566 3.752917 -0.343770 || C -5.315710 -0.202186 0.483754 || H -3.932033 1.894587 0.708903 || H -2.073896 -3.422650 -0.903718 || H -0.405255 -3.950927 -1.115454 || H 2.445872 1.580801 -0.986490 || H 3.500376 0.395528 -1.772849 || H 4.017679 1.864689 0.827312 || H 4.321672 -0.276505 2.007981 || H 3.864331 -1.846147 -0.544627 || H 3.001853 -2.028386 0.991155 || H 5.287680 -2.553900 2.054687 || H 6.085304 -2.269616 0.498833 || H 6.576141 -1.361584 1.929797 || H 5.425188 1.974407 -1.887259 || H 5.953167 2.829567 -0.437886 || H 4.414555 3.247942 -1.182827 || H -1.114827 3.027531 1.276780 || H -1.082869 2.776763 -1.796149 || H -0.265393 4.071773 -0.810076 || H -2.548369 4.706807 0.147954 || H -3.301605 3.418245 -0.886806 || H 6.140500 0.655176 0.646115 || H -6.804895 -1.282984 0.573933 ===================================================================== Moxifloxacin Coordinates: Atom XYZ F 0.908491 -3.220807 -0.631132 || N -2.232499 1.241500 0.128807 || N 2.199075 -0.746771 -0.204663 || N 5.343889 0.938340 -1.074628 || O -6.233027 -1.349784 0.272906 || O -6.304440 0.843119 0.628593 || O -3.954900 -2.452072 -0.182962 || O 0.577663 1.390741 0.498376 || C -3.560015 1.060300 0.272290 || C -4.191089 -0.142833 0.222846 || C -3.432950 -1.331721 -0.051479 || C -1.992072 -1.140556 -0.141143 || C -1.175417 -2.256101 -0.326354 || C 0.175871 -2.120810 -0.379924 || C 0.836222 -0.885470 -0.181395 || C 0.000842 0.218376 0.085513 || C -1.400413 0.124431 0.009742 || C -5.670815 -0.157423 0.396892 || C -1.754661 2.596948 -0.058334 || C -1.199867 2.994303 -1.384263 || C -2.534054 3.519392 -0.944300 || C 0.919367 1.368589 1.879594 || C 2.862518 0.447964 -0.726458 || C 4.276924 -0.039075 -1.083329 || C 5.694493 1.478820 0.228677 || C 6.078975 0.345123 1.163325 || C 4.928297 -0.645353 1.286260 || C 4.507426 -1.175656 -0.082966 || C 3.150552 -1.859553 -0.078065 || H -5.511450 -2.006365 0.077032 || H -4.151788 1.952509 0.412269 || H -1.636670 -3.224008 -0.456489 || H -1.292724 3.029064 0.815897 || H -1.203275 2.245047 -2.162284 || H -0.342511 3.649580 -1.386822 || H -2.615218 4.548672 -0.628470 || H -3.408183 3.135532 -1.448616 || H 0.029750 1.232650 2.498226 || H 1.374337 2.330755 2.102648 || H 1.630211 0.568821 2.094434 || H 2.907196 1.248895 0.011400 || H 2.329126 0.837793 -1.594769 || H 4.245752 -0.473450 -2.085012 || H 4.883323 2.060960 0.693447 || H 6.534441 2.160231 0.091855 || H 6.344612 0.746099 2.142350 || H 6.963095 -0.157503 0.764528 || H 4.078548 -0.149176 1.764724 || H 5.200423 -1.481569 1.932530 || H 5.276252 -1.851583 -0.457967 || H 3.077959 -2.551966 -0.916916 || H 2.962051 -2.421151 0.836629 || H 5.171893 1.671757 -1.745108 ===================================================================== Norfloxacin Coordinates: Atom XYZ F -1.929492 -2.739312 -0.047428 || N 1.599638 1.469932 -0.192479 || N -2.979918 -0.183074 -0.152758 || N -5.698045 0.530505 0.128982 || O 5.412970 -1.377300 0.014028 || O 5.662232 0.827126 -0.126794 || O 3.032050 -2.348610 0.067547 || C 2.917666 1.210887 -0.163925 || C 3.459020 -0.034861 -0.080020 || C 2.600882 -1.185458 -0.009885 || C 0.254831 -1.946350 0.010876 || C -1.081616 -1.698450 -0.024441 || C -1.610940 -0.388801 -0.084683 || C -0.689838 0.652253 -0.133314 || C 0.690125 0.419893 -0.124481 || C 1.174428 -0.893318 -0.035611 || C 4.945338 -0.141896 -0.067633 || C 1.163847 2.865425 -0.239910 || C 0.817145 3.433240 1.125313 || C -3.449252 1.133577 -0.547564 || C -4.907195 1.062257 -0.964061 || C -5.259643 -0.811118 0.470941 || C -3.809633 -0.766474 0.904911 || H 4.634029 -1.995620 0.050451 || H 0.626557 -2.960233 0.045166 || H -1.063167 1.661170 -0.154585 || H 1.684122 3.407084 1.783950 || H 0.499293 4.470451 1.024165 || H 0.013536 2.876086 1.603470 || H 1.979891 3.429711 -0.685843 || H 0.325402 2.941633 -0.930086 || H 3.583199 2.061940 -0.215406 || H -3.726834 -0.156607 1.813953 || H -3.461060 -1.767599 1.130548 || H -5.864189 -1.186161 1.296552 || H -5.353105 -1.515153 -0.368875 || H -5.254807 2.067070 -1.204330 || H -4.976941 0.450458 -1.875943 || H -3.347797 1.860132 0.271377 || H -2.854830 1.478450 -1.392789 || H -6.678604 0.534888 -0.108471 ===================================================================== Method RPBE1PBE basis 6-311+G(2d,2p) results ===================================================================== Cinoxacin Coordinates: Atom XYZ N -0.775983 1.430427 -0.291528 || N -2.001262 0.973542 -0.238886 || O -3.917191 -1.976422 0.117492 || O -4.579830 0.127909 -0.149302 || O -1.412831 -2.499121 0.205937 || O 3.707672 -1.669796 0.179796 || O 3.994763 0.591158 -0.105229 || C -3.699125 -0.678538 -0.042077 || C -2.237170 -0.297805 -0.076660 || C -1.185235 -1.286907 0.057012 || C 0.155161 -0.750889 0.003178 || C 1.256594 -1.625046 0.123884 || C 2.494362 -1.071984 0.065078 || C 4.675359 -0.663150 -0.070316 || C 2.675617 0.306968 -0.104547 || C 1.639681 1.184583 -0.220176 || C 0.338785 0.631689 -0.168895 || C -0.690084 2.885147 -0.429110 || C -0.495686 3.587972 0.901373 || H 5.149556 -0.839780 -1.039723 || H 5.406815 -0.651248 0.737046 || H 1.075765 -2.682065 0.258960 || H 1.822340 2.241017 -0.336406 || H 0.106592 3.120206 -1.135530 || H -1.632552 3.179490 -0.884206 || H 0.428248 3.283618 1.394464 || H -0.458195 4.666856 0.745637 || H -1.329749 3.369041 1.568333 || H -3.038324 -2.436988 0.182307 ===================================================================== Nalidixic Acid Coordinates: Atom XYZ C -1.123360 3.247266 0.906612 || C -0.756706 2.628721 -0.428339 || N -0.144038 1.304747 -0.286141 || C 1.193059 1.185610 -0.240017 || C 1.862407 0.009642 -0.071882 || C 1.131172 -1.219536 0.075438 || C -0.320916 -1.075805 0.025151 || C -1.164222 -2.179230 0.148300 || C -2.526106 -2.002683 0.095932 || C -3.038710 -0.709598 -0.080949 || N -2.250945 0.351803 -0.198433 || C -0.933270 0.174786 -0.149465 || C -4.511655 -0.459616 -0.143907 || O 1.673853 -2.324831 0.232313 || C 3.352676 0.061650 -0.052099 || O 3.948320 -1.109044 0.113354 || O 3.962816 1.094950 -0.177028 || H -1.553958 4.236924 0.747801 || H -0.035882 3.247670 -0.961965 || H -1.638607 2.514806 -1.054231 || H 1.767935 2.097412 -0.349475 || H -0.711538 -3.153796 0.282359 || H -3.202256 -2.841954 0.188530 || H -5.080279 -1.384923 -0.070227 || H -4.768374 0.039391 -1.079655 || H -4.814846 0.204250 0.667772 || H 3.241854 -1.803807 0.192225 || H -1.859675 2.634720 1.425925 || H -0.245623 3.357627 1.545198 ===================================================================== Oxolinic Acid Coordinates: Atom XYZ N 0.741080 1.505458 -0.290576 || C 1.988421 1.010066 -0.238847 || C 2.284624 -0.307968 -0.071842 || C 1.226272 -1.268683 0.064483 || C -0.125778 -0.725043 0.008293 || C -1.206684 -1.622499 0.128710 || C -2.462427 -1.108145 0.066652 || C -2.680564 0.258995 -0.106354 || C -1.664185 1.162643 -0.220163 || C -0.348647 0.653668 -0.165048 || O -3.661648 -1.740375 0.190051 || C -4.647903 -0.766382 -0.107626 || O -4.009426 0.510689 -0.105012 || C 0.569007 2.952403 -0.416288 || C 0.300665 3.639630 0.910643 || O 4.610906 0.118384 -0.159590 || C 3.724720 -0.693414 -0.043342 || O 3.950064 -1.986678 0.119479 || O 1.434030 -2.485965 0.217962 || H 2.801865 1.717870 -0.340415 || H -0.994915 -2.673635 0.266761 || H -1.880974 2.212286 -0.340354 || H -5.065675 -0.954423 -1.101641 || H -5.420001 -0.782124 0.660305 || H 1.486078 3.335815 -0.861269 || H -0.226206 3.146175 -1.136717 || H 1.132795 3.485586 1.598431 || H -0.604824 3.262869 1.386060 || H 0.182384 4.712718 0.754437 || H 3.065375 -2.441410 0.189687 ===================================================================== Pipemidic Acid Coordinates: Atom XYZ N -0.803010 0.473045 -0.333790 || C -1.620179 -0.584752 -0.250977 || N -1.222240 -1.867553 -0.079048 || C 0.071096 -2.066414 0.025713 || C 1.026167 -1.048750 -0.034379 || C 0.494197 0.229234 -0.225211 || N 1.357001 1.304715 -0.313364 || C 2.684294 1.092466 -0.197348 || C 3.283047 -0.116064 -0.007313 || C 2.462202 -1.328095 0.092404 || C 4.756396 -0.058092 0.075861 || O 5.348392 -1.240840 0.251627 || O 5.391976 0.971220 -0.006744 || N -2.950547 -0.361811 -0.336151 || C -3.922961 -1.440279 -0.354765 || C -5.065711 -1.125446 0.592024 || N -5.644178 0.160864 0.243021 || C -4.660237 1.220710 0.366214 || C -3.506481 0.953819 -0.584193 || O 2.881747 -2.460601 0.261867 || C 0.843391 2.664200 -0.476563 || C 0.459716 3.307087 0.842732 || H 3.312269 1.972102 -0.269063 || H 1.623838 3.237091 -0.977358 || H -0.014953 2.609889 -1.142901 || H 0.093367 4.320183 0.669654 || H -0.328315 2.736906 1.334232 || H 1.316604 3.366950 1.515566 || H 0.414875 -3.086377 0.166034 || H -4.318138 -1.545559 -1.372066 || H -3.423450 -2.362961 -0.076769 || H -4.682633 -1.149976 1.625439 || H -5.829000 -1.899639 0.497118 || H -2.722085 1.693994 -0.459733 || H -3.873113 1.000217 -1.616732 || H -5.123622 2.173773 0.104533 || H -4.257645 1.307677 1.389348 || H -6.448194 0.355993 0.822168 || H 6.294464 -1.051050 0.286665 ===================================================================== Piromidic Acid Coordinates: Atom XYZ O -5.019426 -1.321364 0.039400 || O -5.175470 0.883814 -0.197220 || O -2.681397 -2.393002 0.169178 || N 1.073594 0.514854 -0.134898 || N 1.469145 -1.843393 0.126891 || N -1.080603 1.353756 -0.241204 || N 3.193505 -0.344004 -0.047835 || C 1.872661 -0.554222 -0.019347 || C 0.174352 -2.038332 0.145782 || C -0.770942 -1.010530 0.024906 || C -2.197888 -1.255251 0.047012 || C -3.009704 -0.065841 -0.085125 || C -2.415583 1.148753 -0.216794 || C -0.229749 0.276181 -0.115645 || C -4.500659 -0.110535 -0.087668 || C -0.550323 2.714436 -0.345247 || C -0.260517 3.331590 1.009415 || C 4.184164 -1.403390 0.108488 || C 5.480210 -0.630079 0.320458 || C 5.262235 0.646830 -0.486007 || C 3.792394 0.968307 -0.241599 || H 0.491862 2.751762 1.543452 || H 0.117751 4.346684 0.880175 || H -1.162317 3.381768 1.621626 || H -1.291364 3.297821 -0.891325 || H 0.354353 2.665277 -0.947210 || H -3.042356 2.026964 -0.315480 || H -0.180751 -3.057611 0.260508 || H 3.920692 -2.055481 0.939414 || H 4.223441 -2.022155 -0.793244 || H 5.600543 -0.389761 1.379432 || H 6.355292 -1.196809 0.005450 || H 5.918785 1.464084 -0.190391 || H 5.427562 0.452314 -1.548174 || H 3.653993 1.584897 0.652697 || H 3.316793 1.488357 -1.073224 || H -4.267331 -1.969692 0.112983 ===================================================================== Rosoxacin Coordinates: Atom XYZ O 5.200438 -1.361102 0.141072 || O 5.385285 0.812416 -0.289455 || O 2.838758 -2.373774 0.366300 || N 1.310608 1.347510 -0.358932 || N -6.064718 0.072646 -0.081469 || C 2.634316 1.121430 -0.323737 || C 3.207998 -0.090780 -0.086498 || C 2.380612 -1.241371 0.147614 || C 0.939677 -0.988984 0.107258 || C 0.050331 -2.047598 0.308768 || C -1.308008 -1.850930 0.271705 || C -1.827668 -0.567865 0.039089 || C -0.958082 0.492239 -0.157370 || C 0.427891 0.298295 -0.134441 || C 4.697766 -0.159171 -0.090451 || C 0.839337 2.715313 -0.577608 || C 0.488999 3.438653 0.710078 || C -3.286917 -0.345753 0.002280 || C -3.869504 0.792444 0.555460 || C -5.244971 0.950436 0.489257 || C -5.507108 -1.013841 -0.608048 || C -4.144756 -1.269554 -0.590423 || H -0.297077 2.923565 1.262391 || H 1.362178 3.516145 1.358797 || H 0.142173 4.448000 0.484938 || H 1.639085 3.238712 -1.099904 || H -0.007093 2.684322 -1.263760 || H 3.280563 1.972745 -0.501300 || H 4.440887 -1.989234 0.273186 || H 0.477289 -3.023836 0.498990 || H -1.982870 -2.678185 0.448939 || H -1.371067 1.471095 -0.352479 || H -3.757930 -2.166584 -1.056848 || H -6.185072 -1.720753 -1.075561 || H -5.711829 1.828331 0.924625 || H -3.265792 1.536487 1.059851 ===================================================================== Ciprofloxacin Coordinates: Atom XYZ F -2.070439 -2.781913 -0.482138 || O 2.906648 -2.566463 -0.256609 || C 0.637127 0.248190 0.064577 || O 5.307628 -1.679894 -0.006397 || C -1.683545 -0.480904 -0.056471 || C 3.390306 -0.285871 0.103741 || C 2.884368 0.967703 0.263091 || C 1.085958 -1.069666 -0.098951 || C 2.504258 -1.400730 -0.100696 || C 0.136863 -2.084045 -0.264918 || N -3.046321 -0.228027 -0.079378 || C -3.473634 1.154108 -0.199965 || C -4.935707 1.211017 -0.602318 || N -5.736444 0.503591 0.377676 || C -5.341484 -0.891906 0.443147 || C -3.887281 -0.979604 0.855078 || N 1.573317 1.267873 0.221474 || C -0.733230 0.523825 0.096384 || O 5.613468 0.496927 0.326779 || C 4.872340 -0.440484 0.154317 || C 1.141544 2.623135 0.445168 || C 0.551612 3.409840 -0.686719 || C 1.912531 3.750057 -0.160857 || C -1.192532 -1.792489 -0.254670 || H 0.479247 -3.097959 -0.424691 || H -1.062996 1.536697 0.259352 || H 0.722876 2.782986 1.432673 || H 0.506369 2.919831 -1.649727 || H -0.277778 4.067920 -0.465878 || H 2.758473 3.509202 -0.789335 || H 2.036122 4.640191 0.439375 || H 3.567181 1.789537 0.430534 || H -3.571456 -2.017985 0.875541 || H -3.775290 -0.561767 1.866030 || H -5.466077 -1.413868 -0.518906 || H -5.951787 -1.403908 1.189055 || H -5.032494 0.787931 -1.615379 || H -5.251249 2.255281 -0.640234 || H -2.872037 1.641381 -0.968465 || H -3.341849 1.701260 0.746549 || H 4.512708 -2.266672 -0.133113 || H -6.718791 0.585491 0.157656 ===================================================================== Enoxacin Coordinates: Atom XYZ F -1.936780 -2.820751 -0.039257 || O 3.050566 -2.386679 0.098783 || O 5.511347 1.080605 -0.171299 || O 5.502565 -1.141290 -0.012636 || N 1.467589 1.383944 -0.192415 || N -0.688130 0.542630 -0.101598 || N -2.896909 -0.163946 -0.089409 || N -5.600867 0.631889 0.045947 || C 2.795095 1.185738 -0.172677 || C 3.416217 -0.027961 -0.083013 || C 2.619304 -1.248115 0.011469 || C 1.169038 -0.986554 -0.009929 || C 0.261143 -2.048537 0.034651 || C -1.073558 -1.791966 0.005907 || C -1.558244 -0.459206 -0.039798 || C 0.617758 0.289624 -0.103365 || C 0.931524 2.743827 -0.239525 || C 0.607539 3.296230 1.135478 || C 4.889854 0.041817 -0.094410 || C -3.837801 -0.842593 0.800015 || C -5.241948 -0.761070 0.237454 || C -4.691662 1.267400 -0.889308 || C -3.276408 1.217297 -0.346198 || H 3.410829 2.074260 -0.237907 || H 0.639654 -3.062683 0.061685 || H 1.680968 3.357583 -0.739163 || H 0.041322 2.724405 -0.864594 || H 1.495840 3.320844 1.768613 || H 0.226956 4.314880 1.045290 || H -0.153281 2.689189 1.624926 || H -3.549559 -1.879922 0.927797 || H -3.820303 -0.351740 1.782664 || H -5.279202 -1.342897 -0.697689 || H -5.933665 -1.216933 0.947990 || H -4.701027 0.785862 -1.880963 || H -4.981657 2.311610 -1.019524 || H -2.582237 1.640805 -1.068049 || H -3.210819 1.813078 0.573598 || H -6.554472 0.711611 -0.277147 || H 6.446977 -0.941488 -0.031195 ===================================================================== Nadifloxacin Coordinates: Atom XYZ F -1.491608 -2.964678 0.340585 || O 5.990982 0.770560 -0.221668 || O 5.804249 -1.433745 0.006309 || O 3.449511 -2.461687 0.160783 || O -6.630703 0.582363 -0.349928 || N 1.913603 1.303639 -0.191181 || N -2.617432 -0.410799 -0.007254 || C 3.234534 1.083034 -0.194150 || C 3.814145 -0.145878 -0.080778 || C 2.989470 -1.312140 0.052883 || C 1.549648 -1.060691 0.047323 || C 0.675338 -2.139368 0.163477 || C -0.670875 -1.916815 0.169251 || C -1.233618 -0.635159 0.031690 || C -0.363971 0.454052 -0.090880 || C 1.026739 0.238803 -0.066545 || C 1.432266 2.693625 -0.244739 || C 0.110310 2.727148 -0.991024 || C -0.913809 1.830338 -0.319163 || C 1.368673 3.295937 1.151627 || C 5.301995 -0.214478 -0.107234 || C -3.479945 -1.362444 -0.694377 || C -4.771073 -0.670769 -1.103235 || C -5.472081 -0.089828 0.107745 || C -4.531439 0.834908 0.866165 || C -3.227211 0.128241 1.200679 || H 5.041690 -2.069398 0.086971 || H 3.874537 1.951688 -0.296157 || H 1.080859 -3.135988 0.275142 || H -1.230850 2.280667 0.627362 || H -0.248538 3.756245 -1.036379 || H 0.679252 2.749125 1.795610 || H 2.351537 3.277694 1.623670 || H 1.037746 4.334228 1.095627 || H -7.112891 0.917891 0.407511 || H -1.820272 1.741370 -0.920457 || H 0.276151 2.395482 -2.018957 || H 2.177157 3.238006 -0.827545 || H -3.714510 -2.230352 -0.064128 || H -2.956062 -1.734675 -1.574593 || H -5.432493 -1.381905 -1.601919 || H -4.558607 0.137270 -1.808068 || H -5.004028 1.184926 1.789154 || H -4.330180 1.709916 0.241991 || H -3.415655 -0.679344 1.926811 || H -2.530828 0.818748 1.675656 || H -5.759604 -0.920397 0.770209 ===================================================================== Fleroxacin Coordinates: Atom XYZ F -1.808608 -2.717181 0.530272 || F -0.812324 1.653249 -0.818358 || F 2.354348 3.341657 1.378020 || N 1.977947 1.161776 -0.526608 || N -2.725448 -0.233616 -0.121213 || N -5.516592 0.223608 -0.147583 || C 5.204383 -0.646202 -0.096465 || C 3.727646 -0.437149 -0.126531 || C 2.792008 -1.484038 0.159989 || C 1.384258 -1.104951 0.060003 || C 0.993758 0.203335 -0.279871 || C 3.274536 0.806771 -0.435245 || C 1.699750 2.580799 -0.760805 || C 1.296030 3.321626 0.490618 || C -0.385094 0.448729 -0.386990 || C -1.370066 -0.495747 -0.107901 || C -0.900227 -1.781076 0.236080 || C 0.422774 -2.087130 0.305773 || C -3.589933 -0.994818 -1.012884 || C -4.983521 -1.095183 -0.428868 || C -4.648103 0.927824 0.773987 || C -3.255561 1.080783 0.190539 || C -6.872189 0.152133 0.348989 || O 5.585732 -1.870566 0.231749 || O 5.984332 0.236858 -0.354622 || O 3.131821 -2.638457 0.464169 || H 4.002466 1.584812 -0.625818 || H 0.939947 2.700681 -1.526956 || H 2.622484 3.016688 -1.140114 || H 1.040267 4.353217 0.238058 || H 0.448258 2.854007 0.992334 || H 0.756311 -3.078258 0.581952 || H -3.179503 -1.990766 -1.159227 || H -3.642415 -0.497590 -1.991751 || H -5.637874 -1.592288 -1.148577 || H -4.947611 -1.719587 0.481605 || H -4.579544 0.405184 1.745186 || H -5.064438 1.920898 0.959026 || H -3.309357 1.721506 -0.697968 || H -2.608889 1.561836 0.923461 || H -7.508537 -0.342521 -0.386491 || H -7.260031 1.159198 0.510227 || H -6.949616 -0.403206 1.299103 || H 4.768228 -2.412623 0.391496 ===================================================================== Lomefloxacin Coordinates: Atom XYZ F -1.800642 -2.548247 -0.150724 || F -0.735999 2.006648 -0.005985 || O 6.040528 0.404152 -0.050179 || O 5.602063 -1.775822 -0.020775 || O 3.139394 -2.535808 -0.030205 || N 2.050569 1.410414 -0.113929 || N -2.673202 0.038152 -0.201178 || N -5.423467 0.505498 -0.375210 || C 3.337547 1.021927 -0.085732 || C 3.771492 -0.267222 -0.058905 || C 2.817573 -1.335891 -0.051528 || C 1.418134 -0.920042 -0.068699 || C 0.439666 -1.916579 -0.061543 || C -0.877312 -1.581458 -0.097250 || C -1.324784 -0.243286 -0.116991 || C -0.325081 0.726735 -0.086573 || C 1.050479 0.439333 -0.096480 || C -3.573881 -0.453577 0.832676 || C -4.958066 -0.718375 0.261704 || C -5.924456 -1.145206 1.347202 || C -4.540816 0.923806 -1.448034 || C -3.166382 1.224526 -0.878943 || C 1.807782 2.863074 -0.109962 || C 1.587051 3.423835 1.281433 || C 5.243382 -0.502118 -0.043130 || H 4.772427 -2.325451 -0.019751 || H 4.078611 1.811763 -0.091672 || H 0.756331 -2.950792 -0.062031 || H -3.662668 0.294258 1.634810 || H -3.171367 -1.367603 1.262585 || H -4.850932 -1.534805 -0.472514 || H -6.917410 -1.329141 0.931326 || H -6.016691 -0.367757 2.107758 || H -5.591183 -2.067455 1.825872 || H -4.436003 0.159550 -2.234999 || H -4.941005 1.830442 -1.906120 || H -2.483320 1.482807 -1.686883 || H -3.240825 2.081088 -0.198113 || H 0.976201 3.086099 -0.769794 || H 2.694907 3.309223 -0.557492 || H 1.444877 4.503931 1.222186 || H 2.451275 3.230429 1.918620 || H 0.704753 2.993311 1.752762 || H -6.365372 0.378976 -0.720146 ===================================================================== Sweidan Coordinates: Atom XYZ S -1.951770 5.542174 0.054777 || Cl -4.852318 -4.595616 -0.368989 || Cl 7.995319 -0.550669 0.748035 || F -5.319727 -1.727233 -0.616912 || O -2.700069 0.914394 1.537291 || O 0.504891 1.715240 -1.804744 || O 1.861160 1.098417 0.633487 || O 2.745179 -0.117761 -1.039787 || N -0.021232 -2.990210 -0.160516 || N -2.312911 3.000244 0.744145 || N -0.721393 3.401090 -0.920481 || C -1.364264 -2.662090 -0.182682 || C -1.742555 -1.301507 -0.233875 || C -0.751718 -0.245986 -0.228522 || C 0.593865 -0.682239 -0.321389 || C 0.894993 -2.016616 -0.283924 || C -2.326780 -3.678748 -0.206311 || C -3.656208 -3.362282 -0.324863 || C -4.035411 -2.020678 -0.444915 || C -3.108740 -1.021944 -0.405161 || C -1.099548 1.127373 -0.187370 || C -2.092878 1.612178 0.735743 || C -1.649503 3.903940 -0.044833 || C -0.362763 2.051422 -1.005677 || C -3.286236 3.474072 1.735260 || C -2.643478 3.774152 3.075212 || C 0.001009 4.304610 -1.822270 || C 1.281870 4.831522 -1.205459 || C 0.401047 -4.368289 -0.118077 || C 1.578126 -4.748201 0.721462 || C 0.199960 -5.163615 1.135462 || C 1.768984 0.236054 -0.197301 || C 3.911154 0.724731 -1.031955 || C 4.925528 0.304551 0.008590 || C 5.473024 -1.097400 -0.207888 || C 6.487150 -1.527743 0.826464 || H 1.922710 -2.346480 -0.303464 || H -2.037012 -4.715376 -0.145936 || H -3.446077 -0.004978 -0.517988 || H -3.752265 4.362950 1.320063 || H -4.024523 2.683126 1.836944 || H -3.404514 4.118165 3.777884 || H -1.893442 4.559271 2.976642 || H -2.177293 2.879762 3.488701 || H -0.676389 5.118946 -2.064003 || H 0.217516 3.726981 -2.717284 || H 1.797174 5.473859 -1.921903 || H 1.947364 4.010560 -0.937977 || H 1.066414 5.419979 -0.313631 || H 0.274064 -4.883163 -1.063601 || H 2.252268 -5.490352 0.317976 || H 2.052893 -3.976692 1.311810 || H -0.235538 -4.646624 1.979617 || H -0.092262 -6.199427 1.031327 || H 4.316155 0.630417 -2.039595 || H 3.589715 1.752081 -0.870015 || H 4.476635 0.391212 1.001478 || H 5.747529 1.024598 -0.025526 || H 5.916873 -1.180655 -1.203976 || H 4.653655 -1.824132 -0.171976 || H 6.796637 -2.559966 0.680206 || H 6.106269 -1.410690 1.839886 ===================================================================== Hashimoto Coordinates: Atom XYZ F 1.465425 -3.252586 -0.125420 || O -6.048764 0.457981 -0.002822 || O -5.844324 -1.752179 -0.141025 || O -3.482806 -2.772556 -0.175001 || O 5.935541 -1.414913 0.689571 || N -1.975090 1.009651 0.105513 || N 2.568043 -0.661206 -0.069492 || C -3.294376 0.783563 0.072630 || C -3.864312 -0.451491 -0.025737 || C -3.030453 -1.617416 -0.093434 || C -1.593107 -1.357181 -0.067907 || C -0.707033 -2.429773 -0.143484 || C 0.637222 -2.197381 -0.113612 || C 1.189230 -0.904055 -0.044319 || C 0.305997 0.180781 0.025417 || C -1.080771 -0.053033 0.034859 || C -1.496274 2.383985 0.318350 || C -0.207352 2.582627 -0.475094 || C 0.837382 1.583019 -0.001076 || C -1.393732 2.678301 1.808896 || C -5.351374 -0.526698 -0.055397 || C 3.438724 -1.517133 -0.868929 || C 4.706951 -0.752588 -1.215743 || C 5.424888 -0.264040 0.031437 || C 4.465038 0.514263 0.925766 || C 3.189997 -0.268628 1.190555 || C 0.280790 4.027791 -0.424478 || C 1.374636 4.337765 -1.436059 || H -5.076237 -2.386048 -0.170237 || H -3.940889 1.651407 0.130580 || H -1.100548 -3.436060 -0.195343 || H -1.101956 3.714660 1.978231 || H -2.359252 2.519713 2.290532 || H -0.667002 2.029306 2.298817 || H 2.276277 3.750194 -1.255123 || H 1.040135 4.127072 -2.454334 || H 1.657886 5.390181 -1.392174 || H 0.639486 4.259381 0.583047 || H -0.569871 4.693058 -0.605047 || H -2.263361 3.030210 -0.113522 || H 1.196082 1.885668 0.989825 || H 1.718196 1.591907 -0.645676 || H 2.487234 0.333203 1.765470 || H 3.419283 -1.159416 1.792834 || H 3.704576 -2.438066 -0.340396 || H 2.910353 -1.797292 -1.779961 || H 4.458731 0.108689 -1.841068 || H 5.380516 -1.397531 -1.783258 || H 4.953641 0.759698 1.873949 || H 4.217294 1.460806 0.436124 || H 6.407301 -1.136293 1.475882 || H 6.254535 0.389094 -0.266013 || H -0.451488 2.347890 -1.518149 ===================================================================== Ofloxacin Coordinates: Atom XYZ F -1.661468 -2.746498 -0.242595 || O 3.341384 -2.544206 -0.231961 || O 5.744559 -1.634215 -0.172688 || O 6.049578 0.556493 0.057336 || O -0.719283 1.831163 0.422190 || N 2.010509 1.284734 0.190311 || N -2.621532 -0.234748 0.074561 || N -5.428519 0.116906 0.074155 || C 5.308833 -0.392961 -0.033550 || C 3.320650 1.009903 0.137840 || H 4.003318 1.848579 0.210830 || C 3.825781 -0.248572 0.001322 || C 2.936838 -1.376598 -0.101698 || C 0.564751 -2.081503 -0.132258 || H 0.894194 -3.102462 -0.266780 || C -0.761012 -1.765693 -0.094330 || C -1.254876 -0.452434 0.074694 || C -0.293484 0.554252 0.201705 || C 1.078341 0.261499 0.106881 || C 1.513289 -1.062317 -0.038528 || C 1.537657 2.668132 0.254987 || H 2.281815 3.230232 0.823287 || C 0.247150 2.653567 1.049847 || H 0.433101 2.292298 2.066583 || H -0.187535 3.649937 1.098759 || C 1.374869 3.271522 -1.130616 || H 2.312620 3.222912 -1.684035 || H 1.078604 4.318504 -1.050188 || H 0.610526 2.741255 -1.699032 || C -6.783681 -0.083457 -0.385342 || H -7.214958 0.870942 -0.692134 || H -7.392683 -0.485646 0.426021 || H -6.847435 -0.779534 -1.239356 || C -3.444994 -0.876902 1.087382 || H -3.508603 -0.234644 1.977939 || H -2.995080 -1.821732 1.382266 || C -4.839912 -1.120363 0.549455 || H -4.788078 -1.877234 -0.253308 || H -5.467665 -1.523155 1.347836 || C -4.596345 0.702646 -0.958186 || H -5.053959 1.638907 -1.287193 || H -4.517909 0.038081 -1.837681 || C -3.205531 0.994828 -0.425484 || H -2.582794 1.385821 -1.228548 || H -3.275453 1.760852 0.355934 || H 4.948140 -2.230844 -0.224772 ===================================================================== Pefloxacin Coordinates: Atom XYZ F 1.439210 -3.073544 -0.767434 || O -5.603551 -1.024910 0.622846 || O -5.627528 1.196850 0.715024 || O -3.371488 -2.219954 0.181860 || N -1.581041 1.451433 0.008000 || N 2.738097 -0.633003 -0.839911 || N 4.886125 0.516381 0.679197 || C -2.899644 1.318588 0.234273 || C -3.556163 0.128286 0.301841 || C -2.830589 -1.101097 0.128395 || C -1.404121 -0.945399 -0.110109 || C -0.606412 -2.080175 -0.292448 || C 0.728691 -1.960588 -0.521109 || C 1.388738 -0.707545 -0.562690 || C 0.582058 0.417006 -0.392777 || C -0.796193 0.317807 -0.176524 || C -1.023281 2.798139 -0.093507 || C -0.855498 3.269325 -1.527131 || C -5.022406 0.162451 0.566185 || C 3.694149 -1.468794 -0.118810 || C 4.263036 -0.730338 1.082257 || C 3.931792 1.366389 -0.004450 || C 3.348335 0.631824 -1.202202 || C 5.494329 1.195832 1.800166 || H -4.899575 -1.714270 0.470555 || H -3.466049 2.231533 0.372994 || H -1.076750 -3.054634 -0.278396 || H 1.050172 1.387262 -0.404916 || H -0.078870 2.826310 0.451010 || H -1.704745 3.457596 0.442377 || H -0.194106 2.613445 -2.093328 || H -0.433807 4.275364 -1.540473 || H -1.818982 3.297732 -2.037097 || H 4.506647 -1.721846 -0.805524 || H 3.224348 -2.392993 0.199648 || H 3.456496 -0.558535 1.819595 || H 5.016891 -1.357690 1.564054 || H 4.445620 2.268543 -0.346024 || H 3.121273 1.686124 0.677454 || H 2.631627 1.251170 -1.739533 || H 4.165261 0.405282 -1.894058 || H 5.994486 2.102383 1.455449 || H 6.242795 0.549622 2.261097 || H 4.761738 1.479662 2.575031 ===================================================================== Sparfloxacin Coordinates: Atom XYZ F 0.788791 1.661042 0.629311 || F 1.510774 -2.749529 -0.844946 || O -5.980521 0.779272 0.747332 || O -5.873217 -1.411041 0.363656 || O -3.491667 -2.356121 -0.541928 || N -1.991763 1.343139 0.315841 || N -1.077128 -3.296329 -0.762637 || N 2.572101 -0.249807 0.005734 || N 5.301842 0.291934 0.205619 || C -3.297837 1.064473 0.444336 || C -3.862583 -0.158750 0.250038 || C -3.031876 -1.265654 -0.198635 || C -1.590047 -0.988033 -0.206827 || C -1.083005 0.303753 0.081108 || C 0.288395 0.499674 0.158877 || C 1.218992 -0.509448 -0.129887 || C 0.686632 -1.742787 -0.479254 || C -0.675293 -2.035293 -0.487159 || C 3.172298 0.804725 -0.796310 || C 4.387213 1.384117 -0.090542 || C 4.706270 -0.722571 1.061870 || C 3.504470 -1.311375 0.337382 || C 5.726507 -1.795891 1.383657 || C 5.077046 2.422986 -0.951606 || C -1.584497 2.730904 0.355850 || C -1.081164 3.374337 -0.893968 || C -2.425308 3.750399 -0.345839 || C -5.319488 -0.200067 0.471417 || H -3.936649 1.897418 0.702254 || H -2.073450 -3.425157 -0.891043 || H -0.401877 -3.952385 -1.104416 || H 2.440096 1.589283 -0.972506 || H 3.490431 0.403906 -1.771012 || H 4.022858 1.862261 0.834605 || H 4.333658 -0.281710 2.002376 || H 3.860341 -1.840526 -0.556560 || H 3.007021 -2.030607 0.986508 || H 5.296913 -2.562236 2.031054 || H 6.084271 -2.270955 0.468424 || H 6.588361 -1.369907 1.902182 || H 5.410990 1.981318 -1.892261 || H 5.952643 2.831056 -0.441843 || H 4.406178 3.254881 -1.173249 || H -1.118326 3.027308 1.285208 || H -1.070705 2.765928 -1.788289 || H -0.255587 4.065468 -0.800854 || H -2.544529 4.707238 0.142916 || H -3.295069 3.413905 -0.892796 || H 6.145511 0.653621 0.632373 || H -6.811640 -1.276154 0.546204 ===================================================================== Moxifloxacin Coordinates: Atom XYZ F 0.909213 -3.222935 -0.626812 || N -2.231293 1.241789 0.128759 || N 2.199653 -0.747995 -0.211083 || N 5.344779 0.937974 -1.068543 || O -6.232118 -1.349205 0.275908 || O -6.304515 0.845811 0.623327 || O -3.954396 -2.453907 -0.175269 || O 0.580894 1.393174 0.483880 || C -3.558989 1.061169 0.271664 || C -4.190580 -0.142508 0.223153 || C -3.432504 -1.332447 -0.047677 || C -1.991559 -1.141030 -0.138604 || C -1.175317 -2.257734 -0.322249 || C 0.176601 -2.123092 -0.378416 || C 0.836993 -0.886172 -0.185805 || C 0.002377 0.219430 0.078292 || C -1.399702 0.124920 0.008237 || C -5.670598 -0.156286 0.395818 || C -1.752125 2.596629 -0.053279 || C -1.197680 2.996073 -1.378421 || C -2.531061 3.521885 -0.936210 || C 0.936800 1.370550 1.860352 || C 2.863376 0.445561 -0.732613 || C 4.279198 -0.040335 -1.083636 || C 5.683441 1.478815 0.237140 || C 6.063877 0.346303 1.174271 || C 4.914079 -0.645450 1.289262 || C 4.505201 -1.176831 -0.082673 || C 3.149411 -1.861258 -0.086945 || H -5.508273 -2.006109 0.082950 || H -4.152060 1.954690 0.410842 || H -1.638506 -3.226998 -0.449087 || H -1.287810 3.025833 0.823218 || H -1.202660 2.246381 -2.158125 || H -0.338075 3.650777 -1.380037 || H -2.610549 4.551944 -0.617759 || H -3.407380 3.139131 -1.440770 || H 0.052769 1.231781 2.489267 || H 1.392595 2.334876 2.080239 || H 1.652913 0.571039 2.068062 || H 2.905975 1.249304 0.004976 || H 2.331539 0.834856 -1.604224 || H 4.253340 -0.475177 -2.086982 || H 4.865739 2.058729 0.697310 || H 6.523215 2.164066 0.107129 || H 6.323202 0.748263 2.156152 || H 6.952261 -0.155874 0.780111 || H 4.058265 -0.148918 1.760442 || H 5.181567 -1.482023 1.939450 || H 5.279137 -1.852049 -0.452856 || H 3.079955 -2.550473 -0.931018 || H 2.957211 -2.428531 0.825348 || H 5.174411 1.672375 -1.740002 ===================================================================== Norfloxacin Coordinates: Atom XYZ F -1.927579 -2.741487 -0.050845 || N 1.598483 1.470827 -0.194579 || N -2.979845 -0.187070 -0.158885 || N -5.694765 0.533487 0.137868 || O 5.414087 -1.373027 0.017992 || O 5.662185 0.832335 -0.123558 || O 3.034636 -2.347506 0.069273 || C 2.916849 1.213417 -0.164002 || C 3.459471 -0.032508 -0.078975 || C 2.602455 -1.184220 -0.009250 || C 0.256918 -1.947557 0.009438 || C -1.080454 -1.700915 -0.027579 || C -1.610620 -0.391021 -0.089486 || C -0.690534 0.651497 -0.137840 || C 0.690192 0.420058 -0.127038 || C 1.175561 -0.893119 -0.036692 || C 4.946005 -0.138035 -0.064758 || C 1.160111 2.864504 -0.240582 || C 0.803929 3.425624 1.124462 || C -3.447891 1.131196 -0.547075 || C -4.907401 1.064468 -0.957398 || C -5.257991 -0.809908 0.472557 || C -3.806363 -0.770101 0.900519 || H 4.633592 -1.991526 0.053743 || H 0.630903 -2.962340 0.044718 || H -1.065424 1.661515 -0.160468 || H 1.668527 3.398615 1.788663 || H 0.483238 4.463726 1.026442 || H -0.001719 2.862942 1.596233 || H 1.978754 3.433019 -0.680082 || H 0.324427 2.941368 -0.936677 || H 3.583083 2.066155 -0.214819 || H -3.718458 -0.160770 1.811520 || H -3.459236 -1.774081 1.123438 || H -5.860452 -1.188135 1.300176 || H -5.355588 -1.511246 -0.371283 || H -5.253459 2.071839 -1.195835 || H -4.981893 0.452528 -1.870845 || H -3.341360 1.855607 0.275557 || H -2.855358 1.478511 -1.394678 || H -6.677148 0.540253 -0.096492 ===================================================================== Method RPBE-PBE basis 6-311+G(2d,2p) results ===================================================================== Cinoxacin Coordinates: Atom XYZ N -0.780262 1.445147 -0.293778 || N -2.024978 0.989239 -0.241577 || O -3.937147 -2.004439 0.120333 || O -4.623954 0.121437 -0.150478 || O -1.424335 -2.521502 0.208413 || O 3.732572 -1.693402 0.175743 || O 4.031905 0.601014 -0.110898 || C -3.725801 -0.687526 -0.042171 || C -2.255511 -0.299864 -0.077140 || C -1.195576 -1.290848 0.056895 || C 0.155111 -0.755650 0.002336 || C 1.262214 -1.634175 0.122031 || C 2.512065 -1.077860 0.061357 || C 4.717010 -0.672130 -0.057747 || C 2.698574 0.309019 -0.108645 || C 1.654334 1.195019 -0.223331 || C 0.344954 0.640521 -0.171102 || C -0.693944 2.913008 -0.430842 || C -0.507140 3.620585 0.909296 || H 5.212701 -0.852170 -1.024708 || H 5.433932 -0.658868 0.773479 || H 1.078902 -2.698397 0.257197 || H 1.839010 2.258628 -0.340211 || H 0.112909 3.148931 -1.137298 || H -1.641460 3.206009 -0.894363 || H 0.421932 3.318837 1.410197 || H -0.472720 4.706673 0.751554 || H -1.349297 3.398191 1.576631 || H -3.029283 -2.453991 0.184477 ===================================================================== Nalidixic Acid Coordinates: Atom XYZ C -1.117460 3.284531 0.911915 || C -0.766829 2.651476 -0.431627 || N -0.147733 1.316289 -0.287505 || C 1.201973 1.198405 -0.242049 || C 1.875514 0.011640 -0.072874 || C 1.138520 -1.223890 0.075875 || C -0.322082 -1.084318 0.026006 || C -1.171822 -2.194820 0.149626 || C -2.543920 -2.017696 0.096845 || C -3.065716 -0.717787 -0.081351 || N -2.272846 0.356518 -0.200185 || C -0.943668 0.176200 -0.149831 || C -4.547196 -0.469543 -0.143357 || O 1.691998 -2.343944 0.235191 || C 3.376421 0.059630 -0.053615 || O 3.971613 -1.130614 0.113990 || O 4.000700 1.101219 -0.179891 || H -1.548713 4.281212 0.748448 || H -0.047101 3.268156 -0.984259 || H -1.664226 2.528199 -1.046920 || H 1.778216 2.117972 -0.353467 || H -0.715917 -3.176121 0.284147 || H -3.222286 -2.865184 0.189940 || H -5.116994 -1.404242 -0.092580 || H -4.807234 0.055781 -1.072421 || H -4.859694 0.177904 0.688247 || H 3.234032 -1.823506 0.192873 || H -1.856019 2.675995 1.447787 || H -0.226906 3.397931 1.544348 ===================================================================== Oxolinic Acid Coordinates: Atom XYZ N 0.745088 1.519506 -0.293180 || C 2.005672 1.021812 -0.241240 || C 2.302768 -0.307609 -0.072927 || C 1.236654 -1.272347 0.064482 || C -0.124367 -0.730599 0.007296 || C -1.212156 -1.632905 0.127280 || C -2.479002 -1.115305 0.062845 || C -2.701996 0.260357 -0.111712 || C -1.677795 1.172220 -0.224823 || C -0.353533 0.661484 -0.167952 || O -3.685813 -1.763779 0.189677 || C -4.688370 -0.776129 -0.098203 || O -4.044876 0.520249 -0.109810 || C 0.571930 2.979565 -0.416877 || C 0.307014 3.670432 0.920046 || O 4.654190 0.115132 -0.161592 || C 3.751577 -0.700099 -0.043838 || O 3.970710 -2.011842 0.122471 || O 1.449563 -2.507191 0.221121 || H 2.822235 1.737170 -0.344181 || H -0.997991 -2.691019 0.266482 || H -1.896769 2.228927 -0.346391 || H -5.122121 -0.967941 -1.093574 || H -5.451715 -0.789772 0.689872 || H 1.494784 3.362942 -0.868324 || H -0.232206 3.174238 -1.138834 || H 1.145695 3.513665 1.610574 || H -0.604891 3.294186 1.400114 || H 0.190487 4.751031 0.762924 || H 3.056326 -2.455773 0.192404 ===================================================================== Pipemidic Acid Coordinates: Atom XYZ N -0.815565 0.480281 -0.361781 || C -1.637921 -0.591442 -0.283956 || N -1.238450 -1.886879 -0.106030 || C 0.067479 -2.082912 0.008800 || C 1.029108 -1.056898 -0.044980 || C 0.491432 0.231303 -0.241684 || N 1.364250 1.316510 -0.322700 || C 2.701811 1.104005 -0.196432 || C 3.302966 -0.116664 -0.000990 || C 2.474528 -1.336404 0.094761 || C 4.783440 -0.059057 0.092330 || O 5.378155 -1.264197 0.267873 || O 5.433257 0.979304 0.018960 || N -2.979917 -0.368978 -0.386339 || C -3.963688 -1.452759 -0.366001 || C -5.072317 -1.133114 0.635675 || N -5.665678 0.167057 0.307557 || C -4.663944 1.232131 0.394725 || C -3.544818 0.959461 -0.611180 || O 2.899206 -2.482701 0.272507 || C 0.847546 2.688032 -0.489399 || C 0.468434 3.341385 0.837442 || H 3.332546 1.991246 -0.264497 || H 1.632515 3.259907 -1.000453 || H -0.021145 2.627916 -1.154386 || H 0.103537 4.361993 0.659103 || H -0.326544 2.774177 1.337284 || H 1.332774 3.401828 1.512237 || H 0.414256 -3.109538 0.153098 || H -4.403069 -1.552373 -1.373759 || H -3.447650 -2.382062 -0.109982 || H -4.642369 -1.161760 1.659399 || H -5.848827 -1.907887 0.570889 || H -2.744140 1.698424 -0.519502 || H -3.957711 1.004751 -1.634195 || H -5.139472 2.193048 0.152742 || H -4.213631 1.316801 1.407275 || H -6.446905 0.365667 0.931687 || H 6.334078 -1.059707 0.308715 ===================================================================== Piromidic Acid Coordinates: Atom XYZ O -5.049273 -1.349061 0.036431 || O -5.226024 0.882708 -0.203421 || O -2.705343 -2.413630 0.170254 || N 1.083811 0.525502 -0.134343 || N 1.482640 -1.858910 0.133989 || N -1.090835 1.367689 -0.241347 || N 3.221439 -0.346192 -0.047583 || C 1.888043 -0.557014 -0.016983 || C 0.174238 -2.051885 0.152104 || C -0.777649 -1.016932 0.027558 || C -2.213655 -1.259342 0.047306 || C -3.033613 -0.065603 -0.087003 || C -2.437466 1.161220 -0.218990 || C -0.230171 0.280971 -0.114590 || C -4.534446 -0.117700 -0.091937 || C -0.556692 2.740484 -0.345421 || C -0.281165 3.368917 1.018020 || C 4.220593 -1.414700 0.110770 || C 5.527398 -0.638008 0.317030 || C 5.307562 0.649290 -0.492530 || C 3.828820 0.975316 -0.245442 || H 0.473268 2.791976 1.566879 || H 0.097707 4.391213 0.885142 || H -1.194848 3.420972 1.625053 || H -1.297977 3.322638 -0.907175 || H 0.362089 2.685585 -0.939464 || H -3.067311 2.046184 -0.320178 || H -0.183182 -3.078091 0.269910 || H 3.953741 -2.067927 0.949651 || H 4.253892 -2.040723 -0.795588 || H 5.657260 -0.398543 1.382615 || H 6.404642 -1.210261 -0.007317 || H 5.969073 1.470661 -0.192293 || H 5.474439 0.456892 -1.562358 || H 3.689537 1.596511 0.655124 || H 3.346882 1.498042 -1.081786 || H -4.264263 -1.991957 0.111305 ===================================================================== Rosoxacin Coordinates: Atom XYZ O 5.231314 -1.386326 0.142351 || O 5.435043 0.814118 -0.290024 || O 2.863881 -2.394709 0.365915 || N 1.318962 1.359920 -0.359697 || N -6.115619 0.071245 -0.080974 || C 2.655600 1.133622 -0.324883 || C 3.231964 -0.089978 -0.087392 || C 2.397104 -1.245938 0.146148 || C 0.948402 -0.996157 0.106301 || C 0.050657 -2.060536 0.306208 || C -1.317463 -1.862139 0.268612 || C -1.844985 -0.570555 0.037617 || C -0.966257 0.497630 -0.157486 || C 0.428499 0.302620 -0.134943 || C 4.731859 -0.164236 -0.090992 || C 0.844764 2.741002 -0.577405 || C 0.502755 3.471496 0.719888 || C -3.309812 -0.348401 0.001665 || C -3.897835 0.808848 0.537885 || C -5.282834 0.967120 0.473507 || C -5.550296 -1.034834 -0.591675 || C -4.178324 -1.290348 -0.573497 || H -0.290367 2.959721 1.279363 || H 1.384592 3.545667 1.369299 || H 0.159262 4.489419 0.492729 || H 1.648815 3.263240 -1.109857 || H -0.012970 2.708657 -1.261565 || H 3.304005 1.992663 -0.503367 || H 4.440067 -2.009464 0.272979 || H 0.479650 -3.044300 0.496346 || H -1.995606 -2.696455 0.446355 || H -1.381259 1.483850 -0.353456 || H -3.789920 -2.201998 -1.028138 || H -6.234318 -1.756536 -1.045809 || H -5.751547 1.859779 0.896275 || H -3.288493 1.567644 1.030280 ===================================================================== Ciprofloxacin Coordinates: Atom XYZ F -2.087808 -2.805098 -0.479973 || O 2.930986 -2.590603 -0.255365 || C 0.641998 0.253887 0.068731 || O 5.338256 -1.711934 -0.011441 || C -1.698311 -0.479011 -0.042768 || C 3.418242 -0.288455 0.103311 || C 2.912324 0.977348 0.262768 || C 1.097140 -1.076557 -0.095099 || C 2.522646 -1.407104 -0.098877 || C 0.138604 -2.094948 -0.258749 || N -3.069169 -0.219448 -0.062034 || C -3.505404 1.172757 -0.172874 || C -4.978793 1.232073 -0.604536 || N -5.888301 0.457163 0.239939 || C -5.396507 -0.914870 0.394999 || C -3.935382 -0.999974 0.843938 || N 1.588329 1.280353 0.222279 || C -0.736010 0.532632 0.106241 || O 5.668705 0.489890 0.325001 || C 4.909798 -0.452090 0.152128 || C 1.154848 2.648193 0.441559 || C 0.567160 3.442366 -0.702549 || C 1.935861 3.783236 -0.163659 || C -1.200438 -1.799311 -0.244691 || H 0.481815 -3.116127 -0.421690 || H -1.064958 1.553505 0.271197 || H 0.727456 2.809198 1.433540 || H 0.527701 2.950808 -1.673032 || H -0.269394 4.104572 -0.485325 || H 2.790813 3.540951 -0.791648 || H 2.058391 4.678157 0.442693 || H 3.599250 1.805669 0.429433 || H -3.602872 -2.041788 0.860108 || H -3.840449 -0.596418 1.873947 || H -5.503106 -1.424072 -0.576082 || H -6.033539 -1.444500 1.117071 || H -5.060190 0.841576 -1.631697 || H -5.309872 2.280087 -0.623601 || H -2.884317 1.678397 -0.925668 || H -3.380153 1.711748 0.791540 || H 4.509951 -2.290617 -0.136918 || H -5.962501 0.898411 1.159780 ===================================================================== Enoxacin Coordinates: Atom XYZ F -1.951683 -2.849457 -0.022903 || O 3.076451 -2.411327 0.103851 || O 5.561555 1.083036 -0.192071 || O 5.540875 -1.169203 -0.030492 || N 1.480704 1.395425 -0.190715 || N -0.694637 0.554088 -0.082650 || N -2.921729 -0.152476 -0.057146 || N -5.655426 0.628494 0.010733 || C 2.820163 1.195028 -0.178141 || C 3.444002 -0.031121 -0.089149 || C 2.639457 -1.258191 0.013435 || C 1.179710 -0.993582 -0.002825 || C 0.263408 -2.059711 0.045620 || C -1.081603 -1.799364 0.023723 || C -1.575414 -0.458499 -0.015590 || C 0.620500 0.294015 -0.094268 || C 0.942560 2.767988 -0.240054 || C 0.638658 3.337064 1.143586 || C 4.925352 0.036508 -0.109941 || C -3.895208 -0.869341 0.785216 || C -5.289740 -0.780026 0.173977 || C -4.713806 1.297029 -0.889047 || C -3.307435 1.243271 -0.296521 || H 3.438690 2.090286 -0.249244 || H 0.644766 -3.081027 0.069910 || H 1.691289 3.378278 -0.760906 || H 0.035663 2.741268 -0.854252 || H 1.541135 3.363679 1.768813 || H 0.259934 4.363773 1.047864 || H -0.124346 2.735764 1.652526 || H -3.598317 -1.914244 0.892169 || H -3.912723 -0.402780 1.788118 || H -5.291146 -1.339924 -0.784950 || H -6.007280 -1.262162 0.852381 || H -4.686635 0.836905 -1.899836 || H -5.010513 2.349117 -1.002872 || H -2.584523 1.690420 -0.986284 || H -3.277336 1.818581 0.647085 || H -6.605876 0.707882 -0.349646 || H 6.495314 -0.955880 -0.056741 ===================================================================== Nadifloxacin Coordinates: Atom XYZ F -1.489481 -3.009998 0.349940 || O 6.042401 0.786770 -0.228720 || O 5.845600 -1.445479 -0.003256 || O 3.489122 -2.478474 0.152199 || O -6.677166 0.594188 -0.400009 || N 1.920883 1.314207 -0.186662 || N -2.637523 -0.436045 0.018212 || C 3.256085 1.098592 -0.196480 || C 3.843569 -0.138824 -0.083768 || C 3.015502 -1.313873 0.048582 || C 1.567836 -1.070175 0.046909 || C 0.689974 -2.158776 0.159420 || C -0.666519 -1.939744 0.173182 || C -1.245443 -0.650958 0.050645 || C -0.370529 0.452294 -0.072502 || C 1.030325 0.239115 -0.057918 || C 1.431279 2.715777 -0.253666 || C 0.094573 2.736603 -0.994898 || C -0.926802 1.833810 -0.303806 || C 1.382194 3.341665 1.144018 || C 5.341435 -0.207735 -0.114201 || C -3.515065 -1.409308 -0.645204 || C -4.805091 -0.713270 -1.090565 || C -5.512351 -0.076556 0.100629 || C -4.562115 0.875822 0.834005 || C -3.256616 0.167062 1.206180 || H 5.053683 -2.079372 0.077474 || H 3.894227 1.977123 -0.304561 || H 1.102752 -3.161019 0.267941 || H -1.238458 2.295550 0.648316 || H -0.272240 3.770579 -1.045311 || H 0.685548 2.810266 1.805100 || H 2.374052 3.319587 1.613513 || H 1.061128 4.389815 1.073474 || H -7.161086 0.963509 0.355872 || H -1.846535 1.739833 -0.899557 || H 0.254917 2.396684 -2.028869 || H 2.177264 3.254689 -0.854412 || H -3.763970 -2.257121 0.020007 || H -2.986207 -1.820757 -1.513552 || H -5.473907 -1.441699 -1.570497 || H -4.577509 0.070474 -1.828891 || H -5.039361 1.265148 1.747723 || H -4.350595 1.731989 0.174960 || H -3.459103 -0.615864 1.966706 || H -2.550502 0.871803 1.661606 || H -5.815404 -0.883543 0.797561 ===================================================================== Fleroxacin Coordinates: Atom XYZ F -1.833744 -2.738466 0.495467 || F -0.812355 1.674389 -0.878093 || F 2.368926 3.385291 1.402735 || N 2.001759 1.172375 -0.531104 || N -2.744559 -0.217548 -0.175151 || N -5.563709 0.215807 -0.109421 || C 5.241920 -0.666253 -0.069501 || C 3.757116 -0.444741 -0.113167 || C 2.806966 -1.492594 0.166091 || C 1.394242 -1.111779 0.051016 || C 1.003159 0.210472 -0.294714 || C 3.309631 0.811582 -0.428688 || C 1.728085 2.605277 -0.764062 || C 1.305625 3.351154 0.489511 || C -0.382811 0.457186 -0.421150 || C -1.385478 -0.492264 -0.149339 || C -0.911580 -1.787598 0.200233 || C 0.419626 -2.097705 0.284497 || C -3.642803 -1.013076 -1.022131 || C -5.023069 -1.115700 -0.382885 || C -4.661693 0.949511 0.776205 || C -3.281804 1.106883 0.137322 || C -6.911469 0.141729 0.441500 || O 5.610564 -1.910999 0.267453 || O 6.044055 0.218336 -0.322932 || O 3.147547 -2.664922 0.477953 || H 4.044104 1.594895 -0.615205 || H 0.970198 2.728492 -1.542990 || H 2.662926 3.041422 -1.135199 || H 1.045296 4.388420 0.230056 || H 0.452110 2.876025 0.991722 || H 0.751337 -3.095942 0.567174 || H -3.222884 -2.012982 -1.166170 || H -3.734858 -0.529228 -2.013337 || H -5.702521 -1.635787 -1.074058 || H -4.949381 -1.726038 0.545145 || H -4.552582 0.442124 1.761593 || H -5.084187 1.948818 0.958574 || H -3.371305 1.735172 -0.766850 || H -2.610757 1.608322 0.844539 || H -7.571747 -0.375642 -0.267673 || H -7.303239 1.156049 0.597363 || H -6.952016 -0.399749 1.411475 || H 4.758317 -2.441546 0.418379 ===================================================================== Lomefloxacin Coordinates: Atom XYZ F -1.831630 -2.554176 -0.111385 || F -0.733357 2.046211 0.047668 || O 6.099780 0.368300 -0.087253 || O 5.622276 -1.832293 -0.051063 || O 3.149594 -2.568339 -0.033964 || N 2.076025 1.419994 -0.113182 || N -2.693108 0.075674 -0.154226 || N -5.466930 0.505370 -0.415107 || C 3.373882 1.020658 -0.095916 || C 3.799780 -0.282768 -0.071678 || C 2.829337 -1.348542 -0.053469 || C 1.425580 -0.924777 -0.056266 || C 0.432056 -1.919623 -0.036009 || C -0.892765 -1.574427 -0.059798 || C -1.341729 -0.224450 -0.077693 || C -0.322356 0.746553 -0.055273 || C 1.059991 0.450372 -0.083070 || C -3.630465 -0.458412 0.842382 || C -4.999656 -0.737419 0.215061 || C -6.002469 -1.207946 1.262218 || C -4.548176 0.957792 -1.460565 || C -3.188070 1.272789 -0.837924 || C 1.842620 2.887325 -0.117133 || C 1.660510 3.468430 1.282110 || C 5.278878 -0.536216 -0.070944 || H 4.757051 -2.366148 -0.040976 || H 4.122840 1.813226 -0.111112 || H 0.744998 -2.962916 -0.040548 || H -3.760490 0.280389 1.657613 || H -3.222049 -1.377481 1.273531 || H -4.851408 -1.541130 -0.538391 || H -6.983335 -1.398898 0.803812 || H -6.136135 -0.446830 2.043377 || H -5.668927 -2.142871 1.732429 || H -4.404155 0.204177 -2.263430 || H -4.950606 1.872726 -1.918192 || H -2.478994 1.553258 -1.625075 || H -3.296466 2.123180 -0.141402 || H 0.988781 3.108396 -0.761588 || H 2.728163 3.322729 -0.595871 || H 1.530041 4.556862 1.213277 || H 2.542399 3.270182 1.905676 || H 0.777662 3.052454 1.781339 || H -6.401288 0.365735 -0.801379 ===================================================================== Sweidan Coordinates: Atom XYZ S -2.130133 5.542781 0.062699 || Cl -4.771138 -4.746763 -0.391824 || Cl 8.099963 -0.409032 0.725535 || F -5.312977 -1.864376 -0.673865 || O -2.761807 0.841982 1.541977 || O 0.470611 1.754021 -1.814424 || O 1.835598 1.167240 0.666458 || O 2.775729 -0.040634 -1.027248 || N 0.055916 -3.006310 -0.143142 || N -2.419003 2.964722 0.752246 || N -0.819435 3.419714 -0.917527 || C -1.306963 -2.710567 -0.183628 || C -1.719185 -1.346026 -0.249328 || C -0.749727 -0.261144 -0.232192 || C 0.618345 -0.663554 -0.311179 || C 0.958737 -1.999716 -0.264995 || C -2.249151 -3.756963 -0.209484 || C -3.596653 -3.472716 -0.345240 || C -4.007421 -2.132471 -0.481797 || C -3.098287 -1.102019 -0.439527 || C -1.137885 1.112543 -0.187602 || C -2.160762 1.566074 0.736738 || C -1.775097 3.901318 -0.038134 || C -0.418873 2.065725 -1.006188 || C -3.413965 3.411255 1.752080 || C -2.779943 3.724952 3.104347 || C -0.118479 4.352753 -1.825372 || C 1.154258 4.924081 -1.206811 || C 0.516393 -4.383018 -0.083779 || C 1.707075 -4.729985 0.770503 || C 0.327027 -5.180687 1.184611 || C 1.770560 0.293247 -0.175897 || C 3.937010 0.841702 -0.995675 || C 4.976656 0.401670 0.024911 || C 5.562796 -0.985290 -0.250188 || C 6.598579 -1.437129 0.765366 || H 2.000774 -2.307461 -0.269696 || H -1.932005 -4.792549 -0.135918 || H -3.461834 -0.087629 -0.566995 || H -3.902196 4.296900 1.334507 || H -4.134209 2.592402 1.847616 || H -3.558948 4.047079 3.809138 || H -2.047248 4.536932 3.012346 || H -2.287832 2.836980 3.520372 || H -0.828291 5.151235 -2.063534 || H 0.116490 3.776149 -2.726109 || H 1.649297 5.586285 -1.930643 || H 1.852517 4.121166 -0.938890 || H 0.920971 5.511088 -0.309574 || H 0.406159 -4.912841 -1.031977 || H 2.406947 -5.462036 0.372937 || H 2.162259 -3.937264 1.361283 || H -0.127851 -4.665794 2.028908 || H 0.058462 -6.230927 1.085959 || H 4.332604 0.792522 -2.018455 || H 3.587874 1.859858 -0.787655 || H 4.533401 0.440231 1.031679 || H 5.786213 1.148012 0.012000 || H 6.003368 -1.019038 -1.258811 || H 4.756411 -1.738871 -0.238531 || H 6.939833 -2.459283 0.571000 || H 6.222067 -1.371708 1.793176 ===================================================================== Hashimoto Coordinates: Atom XYZ F 1.455407 -3.301623 -0.119102 || O -6.103458 0.483246 -0.007651 || O -5.892027 -1.754796 -0.145879 || O -3.530669 -2.783821 -0.177851 || O 6.003016 -1.392120 0.707764 || N -1.984649 1.021128 0.113434 || N 2.583747 -0.695027 -0.054093 || C -3.318724 0.803434 0.075154 || C -3.898332 -0.439145 -0.024637 || C -3.062836 -1.614932 -0.092754 || C -1.617081 -1.365355 -0.066623 || C -0.729219 -2.448759 -0.146200 || C 0.625754 -2.222681 -0.111479 || C 1.195986 -0.925124 -0.031237 || C 0.309300 0.175217 0.039708 || C -1.088122 -0.053566 0.043896 || C -1.494012 2.407058 0.319996 || C -0.193946 2.593497 -0.479634 || C 0.849648 1.582361 0.006454 || C -1.394685 2.713525 1.818622 || C -5.395518 -0.511950 -0.058474 || C 3.465831 -1.573501 -0.839088 || C 4.733763 -0.803092 -1.220425 || C 5.460980 -0.255665 0.009096 || C 4.492974 0.545624 0.892815 || C 3.218989 -0.244836 1.194622 || C 0.305885 4.046386 -0.442850 || C 1.407969 4.345681 -1.463626 || H -5.095293 -2.387971 -0.173179 || H -3.961860 1.683240 0.129628 || H -1.131615 -3.459656 -0.198964 || H -1.100884 3.758108 1.981466 || H -2.367949 2.558970 2.302091 || H -0.664573 2.064626 2.319480 || H 2.313164 3.751099 -1.278558 || H 1.069951 4.128470 -2.487219 || H 1.698648 5.403875 -1.427173 || H 0.666857 4.287574 0.569851 || H -0.547947 4.717957 -0.630647 || H -2.264079 3.056343 -0.121527 || H 1.211272 1.894393 1.002339 || H 1.740142 1.583223 -0.639445 || H 2.508504 0.369820 1.759536 || H 3.464615 -1.119956 1.827196 || H 3.743128 -2.482312 -0.279488 || H 2.930421 -1.886805 -1.743502 || H 4.472597 0.037508 -1.880816 || H 5.414306 -1.466658 -1.772462 || H 4.989399 0.826470 1.835762 || H 4.233149 1.481789 0.372933 || H 6.478931 -1.065922 1.487900 || H 6.284890 0.402249 -0.321592 || H -0.440634 2.350309 -1.528154 ===================================================================== Ofloxacin Coordinates: Atom XYZ F -1.686545 -2.763021 -0.201537 || O 3.358784 -2.572082 -0.237949 || O 5.770710 -1.676628 -0.207605 || O 6.108480 0.538620 0.017556 || O -0.721365 1.858886 0.466925 || N 2.032193 1.296365 0.188019 || N -2.640490 -0.209310 0.128795 || N -5.475164 0.102943 0.034875 || C 5.346217 -0.413444 -0.064218 || C 3.354264 1.016124 0.124509 || H 4.042815 1.860221 0.189592 || C 3.854904 -0.255979 -0.014032 || C 2.951786 -1.385548 -0.104580 || C 0.561649 -2.089449 -0.105204 || H 0.888240 -3.118792 -0.243312 || C -0.772443 -1.766809 -0.055216 || C -1.270307 -0.442994 0.115860 || C -0.291593 0.569253 0.232155 || C 1.086794 0.270041 0.119724 || C 1.523417 -1.068283 -0.025952 || C 1.561162 2.694113 0.251267 || H 2.323922 3.258113 0.808153 || C 0.277617 2.690169 1.076109 || H 0.480696 2.329719 2.098079 || H -0.159532 3.693646 1.125756 || C 1.380650 3.295403 -1.144268 || H 2.315130 3.234309 -1.715541 || H 1.094995 4.352875 -1.063319 || H 0.596759 2.767832 -1.702193 || C -6.823220 -0.105544 -0.478076 || H -7.257994 0.857866 -0.777814 || H -7.455364 -0.536530 0.310353 || H -6.852849 -0.787192 -1.356202 || C -3.498963 -0.895233 1.099943 || H -3.605053 -0.266752 2.005623 || H -3.039773 -1.843878 1.393659 || C -4.879562 -1.148771 0.503362 || H -4.788462 -1.891456 -0.320520 || H -5.533523 -1.580936 1.275262 || C -4.609331 0.725565 -0.965064 || H -5.072545 1.668781 -1.291548 || H -4.490482 0.076508 -1.862365 || C -3.231770 1.029119 -0.375207 || H -2.584132 1.444977 -1.155034 || H -3.339088 1.784031 0.423921 || H 4.938872 -2.262922 -0.248633 ===================================================================== Pefloxacin Coordinates: Atom XYZ F 1.450245 -3.093149 -0.773581 || O -5.645287 -1.058219 0.619096 || O -5.691543 1.190870 0.725733 || O -3.404421 -2.242076 0.174938 || N -1.603214 1.465854 0.014522 || N 2.755422 -0.619071 -0.838998 || N 4.951526 0.508038 0.670113 || C -2.934671 1.329861 0.242235 || C -3.592055 0.126923 0.304179 || C -2.856186 -1.105816 0.125018 || C -1.422546 -0.949320 -0.111805 || C -0.614704 -2.087997 -0.295506 || C 0.730826 -1.963379 -0.521671 || C 1.397607 -0.701577 -0.560470 || C 0.578740 0.429868 -0.388929 || C -0.807932 0.326536 -0.175354 || C -1.045178 2.826598 -0.081943 || C -0.887876 3.313850 -1.521834 || C -5.068600 0.150997 0.569523 || C 3.729358 -1.476836 -0.143228 || C 4.323611 -0.752864 1.068005 || C 3.980330 1.378342 0.008709 || C 3.371201 0.657716 -1.198331 || C 5.583045 1.175064 1.801628 || H -4.907425 -1.742377 0.458783 || H -3.504089 2.248979 0.386391 || H -1.086317 -3.070252 -0.285263 || H 1.048514 1.408009 -0.391752 || H -0.089929 2.851306 0.459337 || H -1.730477 3.482154 0.469009 || H -0.219396 2.664609 -2.101140 || H -0.470970 4.329875 -1.527804 || H -1.860365 3.340432 -2.030067 || H 4.534301 -1.721485 -0.853864 || H 3.256540 -2.409834 0.170349 || H 3.522955 -0.589885 1.826025 || H 5.089435 -1.393144 1.530833 || H 4.497190 2.289268 -0.329405 || H 3.173706 1.693774 0.710868 || H 2.643241 1.291297 -1.718464 || H 4.181636 0.432195 -1.910318 || H 6.084427 2.090246 1.458235 || H 6.340442 0.513896 2.243784 || H 4.858426 1.453133 2.597723 ===================================================================== Sparfloxacin Coordinates: Atom XYZ F 0.809553 1.673467 0.625312 || F 1.515012 -2.784543 -0.877895 || O -6.026470 0.796147 0.761486 || O -5.914969 -1.424981 0.376773 || O -3.525097 -2.380058 -0.529731 || N -2.001885 1.356327 0.308775 || N -1.105858 -3.324482 -0.741614 || N 2.596613 -0.265368 -0.028918 || N 5.341480 0.296343 0.224920 || C -3.319948 1.080103 0.443548 || C -3.891164 -0.155048 0.254745 || C -3.055077 -1.271894 -0.189612 || C -1.605980 -0.996744 -0.199951 || C -1.087469 0.306362 0.075259 || C 0.296117 0.500373 0.140881 || C 1.233427 -0.518581 -0.153412 || C 0.686457 -1.762393 -0.492201 || C -0.685445 -2.056182 -0.480554 || C 3.207659 0.817207 -0.806375 || C 4.416009 1.398584 -0.067455 || C 4.733559 -0.742789 1.065566 || C 3.538568 -1.333013 0.307039 || C 5.762721 -1.820151 1.391801 || C 5.117063 2.463404 -0.904623 || C -1.587034 2.754647 0.343281 || C -1.095150 3.406145 -0.921227 || C -2.439342 3.789206 -0.345683 || C -5.354525 -0.193203 0.482450 || H -3.959165 1.922534 0.700595 || H -2.120248 -3.426227 -0.862703 || H -0.438753 -3.991979 -1.103462 || H 2.465900 1.602563 -0.983338 || H 3.547288 0.430147 -1.788314 || H 4.030976 1.861578 0.867005 || H 4.338565 -0.314795 2.012774 || H 3.914469 -1.850517 -0.595476 || H 3.030931 -2.068050 0.942320 || H 5.325401 -2.602214 2.027338 || H 6.141482 -2.284947 0.471050 || H 6.618439 -1.392044 1.933534 || H 5.469159 2.039553 -1.855278 || H 5.988737 2.868759 -0.370935 || H 4.440623 3.301772 -1.120421 || H -1.102041 3.046662 1.273108 || H -1.102994 2.798996 -1.825003 || H -0.257732 4.095691 -0.837382 || H -2.547979 4.749815 0.154097 || H -3.324491 3.458493 -0.885481 || H 6.179928 0.662153 0.680713 || H -6.862427 -1.273077 0.567293 ===================================================================== Moxifloxacin Coordinates: Atom XYZ F 0.913133 -3.252252 -0.638817 || N -2.250166 1.255352 0.126767 || N 2.214861 -0.751839 -0.228149 || N 5.388041 0.962735 -1.063339 || O -6.274416 -1.372535 0.276765 || O -6.364203 0.848889 0.634730 || O -3.991172 -2.473003 -0.173846 || O 0.583991 1.407568 0.509949 || C -3.590976 1.075491 0.272676 || C -4.225232 -0.139637 0.225382 || C -3.459619 -1.335120 -0.045731 || C -2.011447 -1.147047 -0.137249 || C -1.188310 -2.271010 -0.321793 || C 0.173269 -2.134847 -0.381663 || C 0.843967 -0.890610 -0.190382 || C 0.000866 0.224401 0.085697 || C -1.410989 0.130016 0.010078 || C -5.714917 -0.159766 0.401360 || C -1.764888 2.619914 -0.061183 || C -1.207720 3.020805 -1.398295 || C -2.548643 3.555101 -0.948088 || C 0.961872 1.354895 1.899319 || C 2.883563 0.458474 -0.738944 || C 4.312856 -0.022943 -1.096046 || C 5.720499 1.488922 0.263976 || C 6.113249 0.334099 1.184745 || C 4.962743 -0.674577 1.284328 || C 4.541486 -1.184099 -0.104623 || C 3.176855 -1.873327 -0.113314 || H -5.518126 -2.025270 0.079546 || H -4.185814 1.976827 0.411816 || H -1.656164 -3.246488 -0.448689 || H -1.292394 3.049309 0.820118 || H -1.218776 2.267701 -2.184594 || H -0.338989 3.675625 -1.402066 || H -2.625411 4.591768 -0.625794 || H -3.433006 3.173018 -1.454434 || H 0.080729 1.188256 2.538445 || H 1.409262 2.328356 2.132345 || H 1.697517 0.555730 2.080388 || H 2.921467 1.259798 0.013350 || H 2.346700 0.857027 -1.612763 || H 4.291518 -0.442249 -2.114332 || H 4.890228 2.055801 0.738366 || H 6.558542 2.189869 0.144200 || H 6.372666 0.721758 2.180550 || H 7.010941 -0.157115 0.777237 || H 4.102078 -0.191019 1.777312 || H 5.241740 -1.529590 1.918057 || H 5.316959 -1.859177 -0.493586 || H 3.102624 -2.560102 -0.969252 || H 2.982598 -2.451378 0.800569 || H 5.211251 1.715900 -1.726680 ===================================================================== Norfloxacin Coordinates: Atom XYZ F -1.945394 -2.762996 -0.033055 || N 1.613361 1.483677 -0.192903 || N -3.002301 -0.172337 -0.136300 || N -5.751591 0.526798 0.109485 || O 5.445278 -1.406579 0.003337 || O 5.717876 0.824246 -0.141987 || O 3.058825 -2.371043 0.066711 || C 2.944654 1.222958 -0.168367 || C 3.487435 -0.035210 -0.085543 || C 2.620304 -1.190099 -0.011043 || C 0.257991 -1.955979 0.021053 || C -1.089052 -1.704388 -0.008645 || C -1.626609 -0.385369 -0.067587 || C -0.693706 0.663308 -0.120485 || C 0.694563 0.427567 -0.119699 || C 1.186512 -0.898373 -0.031015 || C 4.983482 -0.150525 -0.078747 || C 1.175775 2.891015 -0.238087 || C 0.840665 3.464904 1.137839 || C -3.477149 1.159194 -0.517812 || C -4.935926 1.086268 -0.967669 || C -5.309602 -0.833291 0.426091 || C -3.860164 -0.791580 0.895004 || H 4.631329 -2.017368 0.042964 || H 0.632415 -2.978762 0.052825 || H -1.068398 1.681615 -0.135197 || H 1.719067 3.434022 1.795476 || H 0.526242 4.512376 1.037328 || H 0.030072 2.909611 1.626319 || H 1.996491 3.455821 -0.696872 || H 0.323313 2.966117 -0.926070 || H 3.614563 2.082058 -0.223397 || H -3.798964 -0.196224 1.826489 || H -3.505467 -1.803433 1.105284 || H -5.934572 -1.235151 1.235590 || H -5.381236 -1.522378 -0.441196 || H -5.287940 2.101619 -1.197714 || H -4.982371 0.485490 -1.900490 || H -3.394181 1.875367 0.324869 || H -2.863000 1.526053 -1.351114 || H -6.735965 0.527785 -0.155781 ===================================================================== Method RPM3 basis VSTO-6G results ===================================================================== Cinoxacin Coordinates: Atom XYZ N 4.462032 7.855014 3.871704 || N 4.316087 7.666630 5.193440 || O 3.506220 9.239105 8.371692 || O 4.107813 7.236347 8.003398 || O 3.229113 10.862602 6.297244 || O 3.088252 12.605774 1.329032 || O 3.816412 10.828768 -0.006164 || C 3.866291 8.301254 7.474492 || C 3.933062 8.625000 6.011128 || C 3.567489 9.973843 5.520887 || C 3.639740 10.153865 4.059543 || C 3.279753 11.400505 3.496100 || C 3.375247 11.508528 2.130629 || C 3.361755 12.197248 -0.022385 || C 3.814612 10.435091 1.317873 || C 4.169190 9.214839 1.839693 || C 4.068309 9.085302 3.247661 || C 4.697305 6.621646 3.052506 || C 3.432425 5.832216 2.778671 || H 4.156512 12.834293 -0.441829 || H 2.436181 12.260690 -0.616226 || H 2.945622 12.229400 4.132236 || H 4.518467 8.381775 1.211884 || H 5.163310 6.949122 2.095421 || H 5.445971 5.992332 3.576043 || H 2.683570 6.421757 2.232084 || H 3.666772 4.953173 2.163219 || H 2.958223 5.464360 3.698712 || H 3.312393 10.072728 7.934229 ===================================================================== Nalidixic Acid Coordinates: Atom XYZ C 0.875592 1.181720 5.445283 || C 0.186409 0.176593 6.348016 || N -0.243934 0.771267 7.646002 || C 0.718896 0.958388 8.633990 || C 0.442821 1.559273 9.827239 || C -0.894376 2.079279 10.129194 || C -1.895258 1.923811 9.059158 || C -3.210051 2.395525 9.205995 || C -4.117145 2.232625 8.176560 || C -3.714667 1.593515 6.987125 || N -2.454058 1.135221 6.830736 || C -1.550471 1.293245 7.848424 || C -4.676879 1.406582 5.866281 || O -1.156104 2.611862 11.208196 || C 1.530567 1.685982 10.834274 || O 1.326703 2.255659 12.033824 || O 2.681132 1.306743 10.698438 || H 1.195772 0.694061 4.514943 || H 0.867161 -0.670930 6.574344 || H -0.693057 -0.265334 5.835687 || H 1.733218 0.580062 8.415762 || H -3.504034 2.890306 10.140956 || H -5.146598 2.594561 8.273542 || H -5.075624 2.377358 5.540585 || H -5.527650 0.793278 6.194461 || H -4.232120 0.917370 4.989365 || H 0.412919 2.546738 12.114045 || H 0.215028 2.012950 5.164711 || H 1.771581 1.614162 5.912130 ===================================================================== Oxolinic Acid Coordinates: Atom XYZ N 1.072578 3.333822 0.518465 || C 0.870305 3.668477 1.852611 || C 1.046506 4.936115 2.319955 || C 1.508698 6.007368 1.434540 || C 1.783162 5.625997 0.032958 || C 2.254938 6.620917 -0.856437 || C 2.497268 6.231995 -2.150286 || C 2.286237 4.902597 -2.586418 || C 1.829383 3.918181 -1.745746 || C 1.577805 4.302218 -0.402378 || O 2.959107 6.998529 -3.213301 || C 3.034024 6.111789 -4.342524 || O 2.606862 4.798809 -3.927198 || C 0.985508 1.892630 0.148009 || C 2.208983 1.099735 0.566357 || O 0.392428 4.410952 4.583942 || C 0.766327 5.220733 3.752623 || O 0.908831 6.450038 4.274910 || O 1.658125 7.158743 1.846878 || H 0.535965 2.858945 2.524810 || H 2.413514 7.651058 -0.513303 || H 1.662072 2.888786 -2.093828 || H 2.360516 6.473919 -5.135334 || H 4.076852 6.055462 -4.692714 || H 0.070437 1.473568 0.615182 || H 0.835775 1.816486 -0.952667 || H 2.378077 1.140058 1.651501 || H 3.123813 1.459047 0.075789 || H 2.086543 0.042943 0.294508 || H 1.204962 7.066927 3.598035 ===================================================================== Pipemidic Acid Coordinates: Atom XYZ N 7.912137 0.585440 1.568908 || C 7.004789 1.296802 0.834721 || N 5.979491 0.687353 0.125280 || C 5.880671 -0.647701 0.147526 || C 6.786422 -1.447092 0.873091 || C 7.805748 -0.780174 1.579971 || N 8.779531 -1.501818 2.306798 || C 8.667627 -2.900653 2.377096 || C 7.713496 -3.589849 1.703663 || C 6.669755 -2.915673 0.904783 || C 7.702112 -5.070104 1.804349 || O 7.977796 -5.726275 0.655232 || O 7.512669 -5.755047 2.794001 || N 7.183056 2.690018 0.706676 || C 6.052437 3.534749 0.226292 || C 5.257380 4.148707 1.382616 || N 6.107628 4.861988 2.364580 || C 7.243533 4.030596 2.826929 || C 8.049854 3.414950 1.679141 || O 5.774342 -3.517838 0.333734 || C 9.781018 -0.835525 3.185568 || C 9.326203 -0.740200 4.629500 || H 9.417694 -3.412987 2.999763 || H 10.726680 -1.412535 3.114415 || H 10.006109 0.174391 2.783598 || H 10.107300 -0.269059 5.240743 || H 8.417239 -0.133985 4.741094 || H 9.120217 -1.727134 5.066849 || H 5.052783 -1.082106 -0.429982 || H 6.506163 4.325082 -0.407657 || H 5.378495 2.957444 -0.438161 || H 4.694848 3.370374 1.936536 || H 4.503342 4.858243 0.990251 || H 8.841800 2.750883 2.080384 || H 8.574675 4.201125 1.096932 || H 7.901485 4.656026 3.460790 || H 6.828467 3.243607 3.488247 || H 6.451739 5.708303 1.961113 || H 7.886806 -6.664570 0.788777 ===================================================================== Piromidic Acid Coordinates: Atom XYZ O 0.588797 -0.281133 6.790445 || O 0.191916 0.855533 8.542659 || O 0.466831 0.965585 4.467871 || N -0.617513 5.633190 4.314370 || N -0.142008 4.487045 2.225384 || N -0.571437 4.456131 6.381990 || N -0.804151 6.783847 2.251751 || C -0.491132 5.624703 2.949237 || C 0.065380 3.346850 2.889330 || C -0.057540 3.271369 4.294627 || C 0.171958 2.023563 5.025672 || C 0.030120 2.113255 6.486893 || C -0.310157 3.282423 7.095830 || C -0.406924 4.454238 4.977302 || C 0.263892 0.906389 7.326830 || C -0.865534 5.697033 7.154573 || C 0.387171 6.354048 7.701505 || C -0.439313 6.964447 0.816749 || C -0.272115 8.467351 0.605260 || C -0.851050 9.155828 1.838471 || C -0.921194 8.101204 2.939775 || H 1.069707 6.679248 6.904989 || H 0.120598 7.245758 8.284265 || H 0.950528 5.685542 8.367435 || H -1.553016 5.424443 7.982781 || H -1.426148 6.406210 6.511022 || H -0.406135 3.341622 8.194237 || H 0.337909 2.472582 2.281946 || H 0.475883 6.401489 0.545311 || H -1.258422 6.545233 0.199834 || H 0.794748 8.729344 0.470870 || H -0.775866 8.800901 -0.320246 || H -0.236341 10.020388 2.148741 || H -1.855266 9.568893 1.624776 || H -0.118282 8.235833 3.692928 || H -1.878662 8.134009 3.494953 || H 0.640495 -0.211692 5.831595 ===================================================================== Rosoxacin Coordinates: Atom XYZ O -0.421349 1.460539 -7.684439 || O -0.899980 2.658876 -5.994817 || O 0.868049 -0.801229 -7.246630 || N 0.799028 -0.086234 -3.214187 || N 4.469117 -6.035603 -0.529826 || C 0.263488 0.827521 -4.115494 || C 0.261175 0.610360 -5.461021 || C 0.875378 -0.590712 -6.033462 || C 1.499007 -1.522720 -5.070394 || C 2.129412 -2.689735 -5.526050 || C 2.712174 -3.574210 -4.637272 || C 2.681019 -3.308770 -3.260578 || C 2.064477 -2.157549 -2.789440 || C 1.468783 -1.255637 -3.689427 || C -0.373438 1.618630 -6.351197 || C 0.883785 0.314979 -1.782090 || C 1.993682 1.312403 -1.510297 || C 3.299292 -4.249955 -2.316965 || C 4.153806 -3.790029 -1.311432 || C 4.725813 -4.711066 -0.434321 || C 3.641711 -6.487398 -1.499757 || C 3.042049 -5.620087 -2.412731 || H -0.099420 0.734592 -1.485200 || H 1.031293 -0.601874 -1.167609 || H 2.985912 0.902681 -1.743032 || H 1.872848 2.236297 -2.093096 || H 1.997789 1.594665 -0.449169 || H 2.038467 -1.957396 -1.705851 || H 3.201261 -4.484412 -5.004162 || H 2.155288 -2.898029 -6.604181 || H -0.187035 1.740875 -3.689168 || H 0.002727 0.634451 -7.937270 || H 4.377209 -2.721916 -1.215836 || H 5.407560 -4.413770 0.370951 || H 3.476495 -7.570965 -1.520015 || H 2.377615 -6.008636 -3.192606 ===================================================================== Ciprofloxacin Coordinates: Atom XYZ F 2.410166 7.956344 3.286152 || O 2.993987 5.395256 -1.037949 || C 1.086101 4.308781 1.860886 || O 2.796756 3.627646 -2.989898 || C 1.160842 5.948138 3.652303 || C 1.727898 3.427912 -0.765065 || C 0.946714 2.667240 0.053395 || C 1.890081 5.133661 1.052509 || C 2.270293 4.711927 -0.313703 || C 2.330173 6.366172 1.549713 || N 0.849929 6.384934 5.002876 || C 0.623183 5.261745 5.958737 || C 0.333036 5.784969 7.366102 || N -0.734584 6.808247 7.409880 || C -0.467301 7.910987 6.459145 || C -0.227678 7.420870 5.030741 || N 0.660418 3.041198 1.359947 || C 0.725181 4.724875 3.153193 || O 1.618195 1.895468 -2.627179 || C 2.023036 2.935827 -2.137158 || C -0.312797 2.242008 2.124140 || C 0.128841 1.482417 3.352879 || C -0.240894 0.735038 2.112285 || C 1.972562 6.771024 2.834044 || H 2.963713 7.010160 0.922653 || H 0.099917 4.081927 3.798865 || H -1.309606 2.728763 2.127687 || H 1.175218 1.510258 3.680937 || H -0.528708 1.462685 4.229953 || H 0.534893 0.210966 1.538946 || H -1.174622 0.161921 2.068086 || H 0.527654 1.706639 -0.294429 || H 0.095517 8.264708 4.390346 || H -1.169005 7.029422 4.586337 || H 0.410475 8.471481 6.839179 || H -1.323628 8.612730 6.481502 || H 1.241237 6.241712 7.808729 || H 0.046657 4.945839 8.029445 || H 1.546743 4.649996 5.970468 || H -0.187963 4.585634 5.594504 || H 3.102252 4.441645 -2.577337 || H -1.617241 6.388545 7.203926 ===================================================================== Enoxacin Coordinates: Atom XYZ F 0.952159 2.113280 9.228709 || O 5.452050 1.126261 11.425404 || O 9.003731 0.117388 10.463214 || O 8.385026 2.035298 11.313574 || N 6.060943 1.214239 7.360961 || N 3.769929 1.695124 6.971355 || N 1.493371 1.996383 6.392041 || N -0.475706 2.569982 4.330830 || C 7.137384 1.122571 8.253459 || C 6.971009 1.135556 9.600968 || C 5.638505 1.239909 10.224471 || C 4.532262 1.473252 9.269392 || C 3.223174 1.695185 9.719866 || C 2.208506 1.905017 8.793832 || C 2.494881 1.899174 7.393486 || C 4.766228 1.474485 7.881690 || C 6.367343 1.300175 5.905697 || C 6.855627 2.672221 5.481489 || C 8.171513 1.008193 10.460972 || C 0.330848 2.885360 6.686493 || C -0.842229 2.550205 5.765301 || C 0.705959 1.720971 4.059005 || C 1.906297 2.034774 4.958115 || H 8.135302 1.013970 7.799730 || H 3.009118 1.695269 10.798001 || H 7.134056 0.529668 5.679836 || H 5.465247 1.013979 5.325360 || H 7.766665 2.973082 6.017318 || H 7.092590 2.673635 4.409310 || H 6.102033 3.453453 5.648168 || H 0.046516 2.733964 7.757400 || H 0.621666 3.952836 6.583597 || H -1.248309 1.543433 5.989795 || H -1.669088 3.267830 5.930879 || H 0.386415 0.666358 4.180500 || H 0.990808 1.843079 2.995881 || H 2.701392 1.282718 4.779767 || H 2.345530 3.023474 4.702548 || H -0.293670 3.508093 4.040207 || H 9.135150 1.843338 11.867597 ===================================================================== Nadifloxacin Coordinates: Atom XYZ F 12.374547 10.661455 5.246390 || O 6.010358 5.161142 6.426516 || O 7.147734 5.890855 8.068468 || O 9.071726 7.622046 7.541044 || O 14.139029 13.004161 -0.030372 || N 8.128856 7.499564 3.565185 || N 11.764622 10.612196 2.431388 || C 7.438306 6.725543 4.486089 || C 7.726563 6.746397 5.819047 || C 8.809023 7.581438 6.338569 || C 9.563939 8.366278 5.335485 || C 10.630637 9.167907 5.755327 || C 11.350815 9.902185 4.819083 || C 11.025507 9.860737 3.442303 || C 9.954052 9.069438 3.019023 || C 9.226843 8.314154 3.970658 || C 7.770471 7.347269 2.117854 || C 8.144332 8.611653 1.350097 || C 9.593521 9.000746 1.570228 || C 8.411392 6.101489 1.514220 || C 6.923413 5.904188 6.743906 || C 11.623950 12.092148 2.557767 || C 12.212735 12.772137 1.328020 || C 13.678720 12.359102 1.141656 || C 13.782227 10.828726 1.031317 || C 13.176994 10.164320 2.260910 || H 15.034007 12.720727 -0.160156 || H 14.284873 12.715384 2.012083 || H 12.109204 12.478408 3.479937 || H 12.133027 13.871074 1.440702 || H 11.625742 12.519436 0.421675 || H 14.840700 10.516550 0.931951 || H 13.277077 10.479421 0.108265 || H 13.794831 10.386338 3.157742 || H 13.169020 9.063528 2.142980 || H 10.274427 8.275422 1.075861 || H 9.783891 9.974499 1.072871 || H 7.956953 8.451303 0.269713 || H 6.656922 7.225007 2.072784 || H 6.625122 6.087692 4.096868 || H 7.873142 6.483638 8.288969 || H 10.895323 9.212638 6.821614 || H 10.543978 12.319595 2.645386 || H 7.477570 9.446427 1.647580 || H 9.509464 6.144393 1.525376 || H 8.110618 5.190163 2.049506 || H 8.101158 5.983672 0.467178 ===================================================================== Fleroxacin Coordinates: Atom XYZ F 3.975738 3.846819 -0.707758 || F 2.138365 0.873541 2.512675 || F -2.375458 1.840607 3.453272 || N -0.431747 1.060178 1.296153 || N 4.406895 2.419201 1.597567 || N 6.912332 1.978573 2.906879 || C -3.064204 1.715888 -1.318308 || C -1.768315 1.782008 -0.588550 || C -0.666637 2.583746 -1.121920 || C 0.609257 2.520197 -0.369632 || C 0.717533 1.763632 0.812341 || C -1.631663 1.105165 0.583329 || C -0.505851 0.541387 2.687230 || C -1.070342 1.555929 3.693251 || C 1.990400 1.673114 1.440260 || C 3.106439 2.381699 0.968965 || C 2.940119 3.156832 -0.206109 || C 1.718105 3.211461 -0.869477 || C 5.425660 1.532613 0.962907 || C 6.821725 1.957205 1.417595 || C 5.866528 2.852332 3.515120 || C 4.477430 2.381118 3.083613 || C 8.270814 2.321935 3.377621 || O -3.286256 2.427344 -2.436623 || O -4.028322 1.040191 -1.006117 || O -0.796775 3.263846 -2.138526 || H -2.482283 0.546211 1.013962 || H 0.522893 0.249185 3.011511 || H -1.116805 -0.384612 2.682473 || H -1.014887 1.143836 4.714868 || H -0.522934 2.513641 3.674684 || H 1.618208 3.805836 -1.790175 || H 5.343641 1.627316 -0.137835 || H 5.234248 0.465948 1.208418 || H 7.568229 1.228422 1.044494 || H 7.093397 2.942676 0.979600 || H 6.023601 3.922281 3.256697 || H 5.957403 2.776495 4.616736 || H 4.284224 1.365730 3.492594 || H 3.696521 3.050200 3.492058 || H 8.988688 1.603106 2.961967 || H 8.303455 2.243924 4.471999 || H 8.591471 3.336085 3.092654 || H -2.506183 2.941123 -2.666209 ===================================================================== Lomefloxacin Coordinates: Atom XYZ F 4.525583 5.331414 1.049390 || F 3.553276 1.816261 4.083442 || O 3.821786 -2.788559 -1.338911 || O 4.264769 -1.253539 -2.742513 || O 4.366568 1.227190 -1.835576 || N 3.508027 -0.090806 1.951388 || N 4.042148 4.609975 3.666912 || N 3.919784 5.950913 6.225312 || C 3.565402 -0.967020 0.868509 || C 3.888719 -0.568968 -0.392154 || C 4.122102 0.843004 -0.692907 || C 4.052316 1.775766 0.458679 || C 4.309207 3.131878 0.237923 || C 4.285148 4.036958 1.298487 || C 4.024128 3.602339 2.616163 || C 3.772229 2.238063 2.824335 || C 3.752073 1.305383 1.753011 || C 2.720183 4.829378 4.319437 || C 2.796358 6.055432 5.249164 || C 1.472720 6.230983 5.978719 || C 5.211049 5.677853 5.556916 || C 5.169064 4.459407 4.631718 || C 2.833391 -0.610446 3.177045 || C 1.333481 -0.760277 3.013302 || C 3.983029 -1.588144 -1.472263 || H 4.384785 -0.302073 -2.818439 || H 3.351438 -2.029246 1.084074 || H 4.533633 3.484788 -0.779968 || H 2.376738 3.933908 4.882851 || H 1.973620 5.005788 3.521055 || H 3.006643 6.971249 4.642278 || H 1.488795 7.109532 6.637180 || H 1.217768 5.359917 6.599023 || H 0.652503 6.372378 5.262350 || H 5.491872 6.591333 4.994819 || H 5.984946 5.536297 6.336159 || H 6.107226 4.388364 4.048696 || H 5.089612 3.520302 5.221318 || H 3.067063 0.079892 4.023547 || H 3.297954 -1.585520 3.430273 || H 0.893507 -1.161869 3.935772 || H 1.069605 -1.449570 2.198877 || H 0.839310 0.198779 2.807998 || H 3.719891 5.237406 6.895822 ===================================================================== Sweidan Coordinates: Atom XYZ S 5.353224 2.852294 1.911926 || Cl -5.216072 1.837691 1.603254 || Cl 2.148324 13.539739 3.189602 || F -2.625694 0.870901 2.493812 || O 0.688902 2.904373 0.271397 || O 1.796858 5.564728 4.010692 || O 1.675046 7.559422 1.306083 || O 0.620064 8.266421 3.155836 || N -2.725851 6.287798 1.364052 || N 2.733533 2.796263 1.267217 || N 3.415105 4.492616 2.818182 || C -2.682879 4.883009 1.553258 || C -1.450919 4.278323 1.890738 || C -0.223195 5.059768 1.979574 || C -0.397843 6.482908 1.950076 || C -1.612455 7.051089 1.645158 || C -3.859789 4.113115 1.442279 || C -3.830910 2.764520 1.732504 || C -2.622481 2.169390 2.161036 || C -1.453608 2.911676 2.240708 || C 1.032998 4.445136 2.059395 || C 1.399367 3.356896 1.161199 || C 3.781849 3.412056 1.990516 || C 2.039681 4.905179 3.007787 || C 3.063156 1.611717 0.407389 || C 3.446416 1.985610 -1.010581 || C 4.472147 5.198293 3.614230 || C 4.736729 6.600445 3.103543 || C -3.994620 6.962544 1.041275 || C -4.020959 8.116301 0.068618 || C -4.615264 6.803146 -0.326431 || C 0.745743 7.436636 2.077793 || C 1.729985 9.068237 3.545186 || C 1.814177 10.393892 2.797269 || C 0.640283 11.310804 3.098768 || C 0.797990 12.657757 2.432552 || H -1.728175 8.144794 1.571434 || H -4.806745 4.572008 1.124684 || H -0.521698 2.434250 2.575736 || H 3.897495 1.059383 0.897380 || H 2.184514 0.935454 0.413178 || H 3.669152 1.076945 -1.585408 || H 4.344122 2.618766 -1.040658 || H 2.643359 2.516873 -1.538407 || H 5.407379 4.588720 3.572014 || H 4.156253 5.218272 4.677365 || H 5.556459 7.054025 3.676208 || H 3.861506 7.265918 3.208795 || H 5.032072 6.611261 2.045987 || H -4.657723 6.995467 1.930372 || H -4.667848 8.974889 0.284879 || H -3.100365 8.466276 -0.416081 || H -4.126308 6.190729 -1.094576 || H -5.702857 6.686171 -0.404029 || H 1.509834 9.210241 4.618743 || H 2.682245 8.496775 3.456348 || H 1.893336 10.219766 1.705419 || H 2.757662 10.899439 3.090000 || H 0.531586 11.443484 4.194248 || H -0.304411 10.842744 2.757504 || H -0.112986 13.271985 2.540314 || H 1.009658 12.564037 1.352531 ===================================================================== Hashimoto Coordinates: Atom XYZ F 2.494821 -0.022172 15.811154 || O 2.507776 6.106517 9.945179 || O 1.028871 6.051717 11.471959 || O 1.113624 4.036157 13.176160 || O 6.040557 -3.398427 16.911309 || N 4.327380 2.464319 11.198696 || N 4.658695 -1.297216 14.328106 || C 3.760299 3.665245 10.796231 || C 2.679308 4.207669 11.426074 || C 2.096872 3.563870 12.604442 || C 2.760513 2.323463 13.062422 || C 2.305780 1.683807 14.218117 || C 2.935487 0.525332 14.665332 || C 4.007030 -0.059694 13.947644 || C 4.450849 0.572535 12.773696 || C 3.850707 1.781470 12.357818 || C 5.609651 2.037502 10.550105 || C 5.675030 0.502347 10.565327 || C 5.574466 -0.026699 11.990479 || C 6.807131 2.713863 11.209755 || C 2.100152 5.473062 10.904039 || C 3.866019 -2.333137 15.044273 || C 4.592557 -3.668405 14.933770 || C 6.016318 -3.589555 15.508691 || C 6.787833 -2.424126 14.875451 || C 6.016899 -1.109963 14.923405 || C 6.937839 -0.009646 9.869284 || C 6.812016 -1.459567 9.455618 || H 4.210946 4.164333 9.920515 || H 1.459985 2.106841 14.779347 || H 5.562894 2.374847 9.481311 || H 4.792692 0.120643 9.988890 || H 6.518637 0.143761 12.563637 || H 5.458681 -1.132214 11.946664 || H 6.940092 2.409143 12.257195 || H 7.733533 2.459242 10.676277 || H 6.712298 3.808531 11.192523 || H 2.862166 -2.391117 14.582333 || H 3.721264 -2.084774 16.118285 || H 4.653051 -3.993424 13.876189 || H 4.002297 -4.449295 15.453848 || H 6.552817 -4.546035 15.289620 || H 7.022232 -2.689067 13.824409 || H 7.763689 -2.288900 15.382381 || H 5.951392 -0.729139 15.963968 || H 6.551028 -0.338074 14.323160 || H 7.143977 0.612068 8.974354 || H 7.818888 0.118100 10.530890 || H 6.639761 -2.117523 10.318898 || H 5.978968 -1.613978 8.756586 || H 7.726283 -1.806696 8.957195 || H 0.731110 5.532512 12.225715 || H 5.449092 -4.037421 17.285801 ===================================================================== Ofloxacin Coordinates: Atom XYZ F -11.060022 2.340967 -10.384144 || O -9.995738 0.576131 -5.757188 || O -9.771028 -0.946587 -3.611287 || O -10.346079 -2.985447 -3.793654 || O -12.174817 -2.291966 -10.616610 || N -11.326691 -2.627204 -7.917387 || N -11.949046 0.275055 -11.947455 || N -12.849254 -0.056343 -14.648953 || C -10.242093 -1.930241 -4.395335 || C -11.036441 -2.755387 -6.566533 || H -11.165118 -3.756093 -6.119028 || C -10.581582 -1.704480 -5.825706 || C -10.428338 -0.369936 -6.413685 || C -10.758304 1.011105 -8.470591 || H -10.403907 1.889637 -7.912700 || C -11.138091 1.132347 -9.808209 || C -11.593344 0.020837 -10.558163 || C -11.662625 -1.219000 -9.907323 || C -11.282039 -1.348998 -8.550326 || C -10.825989 -0.231289 -7.834734 || C -11.965242 -3.764628 -8.646318 || H -11.427299 -4.697614 -8.339856 || C -11.754609 -3.562065 -10.154869 || H -10.698344 -3.727168 -10.441655 || H -12.388530 -4.239687 -10.753042 || C -13.441531 -3.913287 -8.299144 || H -13.591119 -4.063922 -7.221004 || H -13.867994 -4.784686 -8.814251 || H -14.032660 -3.036735 -8.597709 || C -13.168632 0.348466 -16.034470 || H -14.230695 0.153428 -16.231421 || H -12.574947 -0.255510 -16.732725 || H -12.968145 1.411649 -16.239604 || C -11.091020 -0.433605 -12.938621 || H -11.225063 -1.535819 -12.892513 || H -10.033360 -0.230046 -12.681730 || C -11.396153 0.085898 -14.342515 || H -11.057782 1.139145 -14.455963 || H -10.831785 -0.508893 -15.087697 || C -13.695742 0.653844 -13.646479 || H -14.756850 0.459365 -13.899083 || H -13.553583 1.755389 -13.701926 || C -13.404699 0.139421 -12.237809 || H -13.959030 0.742669 -11.492856 || H -13.754554 -0.909261 -12.124543 || H -9.700545 -0.126961 -4.110390 ===================================================================== Pefloxacin Coordinates: Atom XYZ F 2.308758 5.607042 7.352000 || O 5.874965 0.624079 2.833267 || O 6.034343 -1.202529 3.909443 || O 4.735236 2.664835 4.060218 || N 4.237066 0.389536 7.429984 || N 2.161906 4.046089 9.876598 || N 0.631285 4.921730 12.158154 || C 4.803578 -0.145844 6.277806 || C 4.992414 0.590071 5.146619 || C 4.557107 1.987946 5.073261 || C 3.896344 2.524075 6.280715 || C 3.411234 3.835391 6.292038 || C 2.790704 4.354357 7.427491 || C 2.658958 3.580714 8.609045 || C 3.121301 2.260512 8.571153 || C 3.734816 1.727480 7.429548 || C 3.949515 -0.536995 8.560170 || C 2.727398 -1.402938 8.320081 || C 5.646945 -0.048257 3.973718 || C 1.860697 5.489673 10.075334 || C 1.685200 5.791496 11.563781 || C 0.956287 3.479452 11.974722 || C 1.127207 3.158715 10.492258 || C 0.350220 5.260449 13.569064 || H 5.557309 1.529208 2.911166 || H 5.119139 -1.202808 6.323981 || H 3.515724 4.457660 5.391021 || H 2.985054 1.626915 9.469996 || H 3.817067 0.066839 9.486462 || H 4.847859 -1.166920 8.724730 || H 1.811339 -0.806411 8.212346 || H 2.574666 -2.085828 9.166216 || H 2.827814 -2.020413 7.416558 || H 0.957637 5.800598 9.507589 || H 2.713746 6.084007 9.693090 || H 2.650851 5.687609 12.105868 || H 1.366556 6.845625 11.687056 || H 0.117185 2.884459 12.386626 || H 1.862683 3.188520 12.549967 || H 1.461901 2.103314 10.377520 || H 0.159449 3.249637 9.954812 || H -0.481580 4.641585 13.929467 || H 0.045997 6.313155 13.632552 || H 1.211509 5.107485 14.237858 ===================================================================== Sparfloxacin Coordinates: Atom XYZ F 3.102071 1.937298 11.623229 || F 3.551599 2.362366 6.929697 || O 10.298719 1.677975 11.989954 || O 10.051398 3.454378 10.739776 || O 8.342242 2.056024 8.696067 || N 5.909609 1.687278 11.949778 || N 6.279774 1.990649 7.066549 || N 1.834302 2.270933 9.244905 || N -0.899419 2.577416 8.353072 || C 7.284206 1.845807 12.098154 || C 8.101877 2.090365 11.040595 || C 7.590895 2.044588 9.667978 || C 6.113977 1.979067 9.525695 || C 5.295138 1.858976 10.669695 || C 3.889958 1.974663 10.536156 || C 3.287197 2.152138 9.278683 || C 4.108488 2.199456 8.143879 || C 5.517104 2.092373 8.244292 || C 1.155786 1.138355 8.553596 || C -0.365935 1.246590 8.761337 || C -0.170978 3.701578 9.007243 || C 1.352115 3.609471 8.801696 || C -0.680976 5.036462 8.483353 || C -1.070177 0.137624 7.992760 || C 5.180448 1.129048 13.103624 || C 4.551526 -0.240626 13.031515 || C 5.755966 -0.025029 13.889639 || C 9.538225 2.336332 11.299551 || H 7.676203 1.772660 13.125697 || H 7.267519 2.105063 7.220345 || H 5.925936 2.522249 6.306150 || H 1.533528 0.196381 8.996002 || H 1.400909 1.099830 7.469316 || H -0.602346 1.146013 9.850014 || H -0.405875 3.621416 10.097960 || H 1.617552 3.822265 7.742694 || H 1.864972 4.374729 9.415786 || H -0.194938 5.868715 9.009694 || H -0.481616 5.168470 7.410341 || H -1.763829 5.141561 8.631540 || H -0.877269 0.190239 6.911765 || H -2.158306 0.175855 8.134468 || H -0.728303 -0.847571 8.336886 || H 4.651616 1.936500 13.649956 || H 4.630854 -0.842971 12.118359 || H 3.563781 -0.391542 13.482490 || H 5.663644 -0.018366 14.981964 || H 6.715841 -0.476207 13.607381 || H -0.858934 2.673764 7.358757 || H 10.985679 3.501525 10.917096 ===================================================================== Moxifloxacin Coordinates: Atom XYZ F 5.322734 12.424492 7.603145 || N 5.225029 17.987353 7.153427 || N 4.975034 13.967057 10.042314 || N 7.218667 12.731120 12.740336 || O 4.946193 17.809630 2.276578 || O 4.769131 19.684717 3.264416 || O 5.268309 15.665032 3.787613 || O 4.929379 16.718195 9.733729 || C 5.128813 18.550216 5.886158 || C 5.074820 17.804204 4.747353 || C 5.199331 16.349623 4.809113 || C 5.222475 15.757446 6.166108 || C 5.255458 14.364642 6.283409 || C 5.235936 13.766421 7.538030 || C 5.107432 14.534534 8.720486 || C 5.042193 15.935349 8.587653 || C 5.181180 16.565461 7.321200 || C 4.922734 18.487729 3.436576 || C 5.613334 18.899752 8.246803 || C 6.991144 18.832701 8.859499 || C 6.615791 20.005187 8.012367 || C 3.601055 16.855608 10.200696 || C 6.174176 14.127802 10.929366 || C 6.522466 12.716036 11.431560 || C 6.332516 12.853861 13.918643 || C 5.177923 11.860155 13.892073 || C 4.346357 12.072610 12.640015 || C 5.184539 11.941915 11.369046 || C 4.459911 12.567610 10.171067 || H 5.071249 16.870122 2.443566 || H 5.090482 19.653097 5.836457 || H 5.308367 13.742805 5.377427 || H 4.741349 19.102454 8.902485 || H 7.729251 18.108321 8.494389 || H 7.094140 18.939882 9.945585 || H 6.435979 20.985057 8.470041 || H 7.089572 20.144140 7.032055 || H 2.974033 17.394135 9.480652 || H 3.735788 17.453836 11.105747 || H 3.136014 15.894665 10.446536 || H 5.879025 14.809968 11.751840 || H 7.022708 14.609559 10.407345 || H 7.243641 12.247716 10.716539 || H 5.950017 13.894302 13.943803 || H 6.952233 12.723552 14.826649 || H 4.547998 11.989664 14.792909 || H 5.553854 10.818257 13.937285 || H 3.869733 13.073881 12.683938 || H 3.511273 11.345959 12.605009 || H 5.378143 10.859667 11.183602 || H 4.631322 11.979607 9.236946 || H 3.364881 12.625786 10.318585 || H 7.750150 11.889760 12.816872 ===================================================================== Norfloxacin Coordinates: Atom XYZ F 3.065379 -1.626666 3.637559 || N 6.027015 2.254462 0.975494 || N 2.757445 1.095495 4.458765 || N 1.202943 1.953310 6.764201 || O 8.135189 -0.981861 -2.017146 || O 8.674738 1.070558 -2.148548 || O 6.368816 -1.660983 -0.176735 || C 6.910667 1.874837 -0.031200 || C 7.037235 0.582605 -0.442652 || C 6.270028 -0.491432 0.195832 || C 4.621726 -1.041853 1.981259 || C 3.787247 -0.666973 3.027672 || C 3.686601 0.689632 3.448190 || C 4.445302 1.635204 2.754179 || C 5.287086 1.265341 1.693325 || C 5.384779 -0.082301 1.304018 || C 7.974248 0.268839 -1.554416 || C 6.073259 3.669192 1.439755 || C 7.264798 3.961782 2.331602 || C 2.829749 2.510139 4.931133 || C 1.534733 2.880844 5.659147 || C 1.217452 0.541453 6.317044 || C 2.506266 0.154257 5.589932 || H 7.573069 -1.592320 -1.529535 || H 4.683396 -2.096473 1.675325 || H 4.364185 2.704260 3.030109 || H 8.219782 3.761129 1.826071 || H 7.267752 5.019718 2.625543 || H 7.248448 3.366229 3.254414 || H 6.086495 4.323761 0.543903 || H 5.124879 3.896197 1.977096 || H 7.499063 2.679666 -0.505488 || H 3.369329 0.140361 6.289761 || H 2.422085 -0.876787 5.167998 || H 1.070842 -0.111697 7.199078 || H 0.334365 0.393061 5.663577 || H 1.610934 3.907099 6.067931 || H 0.674647 2.881562 4.959798 || H 3.712467 2.663952 5.590458 || H 2.980067 3.178626 4.055510 || H 1.848798 2.077865 7.515833 ===================================================================== Method RPM6 basis VSTO-6G results ===================================================================== Cinoxacin Coordinates: Atom XYZ N 4.353387 7.821161 3.913948 || N 4.300523 7.651733 5.230770 || O 3.583866 9.320548 8.346541 || O 4.267028 7.264616 7.986781 || O 3.236481 10.892842 6.300733 || O 3.100532 12.602182 1.353616 || O 3.754405 10.759326 0.007184 || C 3.958367 8.324335 7.504082 || C 3.950278 8.644516 6.030877 || C 3.570555 9.989136 5.544587 || C 3.633439 10.134934 4.082373 || C 3.296938 11.402086 3.514845 || C 3.370200 11.499349 2.155027 || C 3.335254 12.173571 -0.023467 || C 3.765804 10.386312 1.329921 || C 4.091654 9.160039 1.847307 || C 4.018449 9.045292 3.269815 || C 4.700378 6.575518 3.144326 || C 3.449465 5.908226 2.593718 || H 4.173472 12.757675 -0.427535 || H 2.381546 12.223654 -0.566476 || H 3.001195 12.228838 4.167819 || H 4.388548 8.330533 1.211070 || H 5.412532 6.854911 2.335312 || H 5.244090 5.876769 3.830544 || H 2.866633 6.567402 1.937722 || H 3.708375 5.012094 2.013251 || H 2.775136 5.581273 3.400276 || H 3.329600 10.214340 7.917950 ===================================================================== Nalidixic Acid Coordinates: Atom XYZ C 0.857170 1.198518 5.444700 || C 0.183032 0.171837 6.343729 || N -0.223215 0.787092 7.649074 || C 0.725445 0.957277 8.642920 || C 0.443819 1.564110 9.841668 || C -0.881999 2.094560 10.138108 || C -1.873196 1.927463 9.061525 || C -3.196470 2.399606 9.214846 || C -4.110855 2.233938 8.190368 || C -3.702008 1.586417 6.993114 || N -2.439362 1.123915 6.816843 || C -1.536907 1.293244 7.842365 || C -4.656707 1.386745 5.867037 || O -1.158608 2.641916 11.203247 || C 1.543262 1.664285 10.833820 || O 1.289764 2.257486 12.025428 || O 2.664534 1.242510 10.635367 || H 1.152401 0.745380 4.488624 || H 0.859462 -0.687278 6.554136 || H -0.725329 -0.248450 5.842919 || H 1.742947 0.567938 8.441035 || H -3.468183 2.892492 10.156680 || H -5.133960 2.590511 8.289113 || H -5.052507 2.346945 5.501966 || H -5.516409 0.772060 6.175969 || H -4.191205 0.879952 5.004409 || H 0.327408 2.599551 12.148786 || H 0.182173 2.033996 5.207372 || H 1.761277 1.627858 5.894102 ===================================================================== Oxolinic Acid Coordinates: Atom XYZ N 1.097809 3.324108 0.577287 || C 0.861347 3.686904 1.891021 || C 1.031325 4.971595 2.341113 || C 1.497838 6.028317 1.454873 || C 1.775292 5.613261 0.063176 || C 2.244087 6.616579 -0.837350 || C 2.501794 6.220193 -2.119153 || C 2.312187 4.860254 -2.544801 || C 1.864065 3.877298 -1.701487 || C 1.587099 4.279845 -0.357119 || O 2.963051 6.985352 -3.185505 || C 3.067203 6.075298 -4.323232 || O 2.645738 4.734886 -3.873632 || C 0.936730 1.884451 0.199790 || C 2.239965 1.118811 0.381341 || O 0.337300 4.399372 4.544303 || C 0.722988 5.248709 3.766470 || O 0.878673 6.511983 4.229046 || O 1.653877 7.188160 1.832903 || H 0.510409 2.897322 2.583529 || H 2.378307 7.643426 -0.481521 || H 1.728863 2.854211 -2.042177 || H 2.355719 6.403828 -5.092976 || H 4.124189 6.008279 -4.614518 || H 0.126646 1.438269 0.823712 || H 0.580316 1.821539 -0.855999 || H 2.582174 1.120857 1.425582 || H 3.057781 1.540108 -0.220135 || H 2.124856 0.068098 0.082447 || H 1.207972 7.195533 3.531953 ===================================================================== Pipemidic Acid Coordinates: Atom XYZ N 7.949671 0.600012 1.648829 || C 7.038157 1.305814 0.875682 || N 6.027684 0.694719 0.113886 || C 5.980194 -0.643661 0.107925 || C 6.890415 -1.446744 0.842193 || C 7.867122 -0.766055 1.602826 || N 8.815045 -1.511077 2.350650 || C 8.734239 -2.898102 2.358469 || C 7.805416 -3.596601 1.632781 || C 6.788286 -2.919770 0.799481 || C 7.859517 -5.058473 1.717484 || O 6.921135 -5.686356 0.951376 || O 8.637771 -5.719887 2.384032 || N 7.197198 2.678636 0.758802 || C 6.084537 3.505702 0.205006 || C 5.238112 4.119011 1.341305 || N 6.045914 4.867638 2.343393 || C 7.163412 4.031382 2.861013 || C 8.037918 3.416478 1.745688 || O 5.942894 -3.485805 0.141397 || C 9.819444 -0.829643 3.227815 || C 9.302739 -0.701847 4.654370 || H 9.478703 -3.432773 2.979560 || H 10.769662 -1.408946 3.193912 || H 10.041897 0.179773 2.800646 || H 10.039631 -0.199271 5.294342 || H 8.378816 -0.106462 4.696923 || H 9.082253 -1.674180 5.112335 || H 5.189359 -1.124916 -0.495170 || H 6.547869 4.296611 -0.425434 || H 5.442219 2.897314 -0.475857 || H 4.679448 3.315859 1.875154 || H 4.468841 4.801669 0.921080 || H 8.813522 2.746206 2.181814 || H 8.584272 4.206386 1.183412 || H 7.786966 4.650502 3.540291 || H 6.726647 3.222031 3.490131 || H 6.422670 5.721105 1.915060 || H 6.983945 -6.680528 1.031541 ===================================================================== Piromidic Acid Coordinates: Atom XYZ O 0.418111 -0.292386 6.716351 || O -0.042751 0.877974 8.525298 || O 0.442700 0.980146 4.449605 || N -0.505794 5.689332 4.369270 || N 0.004957 4.521182 2.237673 || N -0.544920 4.461564 6.413641 || N -0.479324 6.840103 2.307259 || C -0.327134 5.674212 2.985449 || C 0.150372 3.380995 2.914378 || C -0.014897 3.294538 4.326462 || C 0.154831 2.028331 5.027234 || C -0.041475 2.093258 6.478438 || C -0.362245 3.267142 7.103757 || C -0.348257 4.493237 5.009474 || C 0.104175 0.878346 7.319500 || C -0.827262 5.715281 7.183830 || C 0.457051 6.314997 7.739597 || C -0.311400 6.959638 0.828506 || C -0.427323 8.463841 0.536529 || C -1.019748 9.125427 1.796751 || C -0.828917 8.135927 2.957621 || H 1.159326 6.580954 6.935983 || H 0.248238 7.234153 8.302449 || H 0.984152 5.631156 8.416901 || H -1.545474 5.473982 7.999803 || H -1.339209 6.445115 6.508581 || H -0.501631 3.299855 8.201494 || H 0.409695 2.471928 2.342642 || H 0.669213 6.535450 0.518891 || H -1.098341 6.363877 0.314922 || H 0.564305 8.893297 0.302593 || H -1.062473 8.650278 -0.346963 || H -0.526189 10.089616 2.008825 || H -2.091991 9.350300 1.648112 || H -0.009473 8.441288 3.644914 || H -1.746259 8.018263 3.574590 || H 0.533089 -0.239895 5.691601 ===================================================================== Rosoxacin Coordinates: Atom XYZ O 2.804465 5.771620 -1.854423 || O 2.261612 6.938766 -0.066203 || O 4.097533 3.535969 -1.459688 || N 3.944698 4.187733 2.590086 || N 7.621750 -1.851819 5.207321 || C 3.402557 5.096626 1.700572 || C 3.430965 4.906803 0.341167 || C 4.062022 3.734155 -0.247000 || C 4.664449 2.788766 0.718589 || C 5.304733 1.627322 0.236996 || C 5.880954 0.720197 1.112268 || C 5.832855 0.963443 2.501562 || C 5.210343 2.103778 3.003761 || C 4.614503 3.023530 2.110832 || C 2.794138 5.941567 -0.510149 || C 3.912153 4.513093 4.050270 || C 5.140856 5.311234 4.464391 || C 6.452229 -0.008180 3.435843 || C 7.531234 0.373453 4.245374 || C 8.087775 -0.579512 5.113927 || C 6.575789 -2.207986 4.417288 || C 5.964392 -1.319786 3.517539 || H 6.076111 4.775217 4.252115 || H 5.204476 6.277250 3.944360 || H 5.126093 5.526685 5.541478 || H 2.978666 5.082326 4.271517 || H 3.838890 3.563998 4.633168 || H 2.920187 5.999476 2.123721 || H 3.266906 4.913284 -2.183123 || H 5.331796 1.464080 -0.848272 || H 6.375979 -0.175171 0.736007 || H 5.181811 2.273088 4.079866 || H 5.128508 -1.643995 2.900748 || H 6.227225 -3.243477 4.518648 || H 8.936159 -0.329507 5.763096 || H 7.936979 1.381128 4.195913 ===================================================================== Ciprofloxacin Coordinates: Atom XYZ F 2.150274 7.908964 3.271998 || O 2.897859 5.467120 -1.021083 || C 0.944242 4.258409 1.809232 || O 2.871475 3.704853 -2.938493 || C 0.863811 5.909381 3.619682 || C 1.741870 3.423342 -0.793378 || C 0.969568 2.614844 -0.000553 || C 1.746018 5.109600 1.020446 || C 2.195285 4.730602 -0.330326 || C 2.129619 6.363901 1.547319 || N 0.529257 6.290787 4.935283 || C -0.027673 5.245572 5.848331 || C 0.156756 5.713194 7.312586 || N -0.435928 7.047719 7.591496 || C 0.082732 8.048418 6.620548 || C -0.116230 7.623924 5.147858 || N 0.574713 2.986891 1.274491 || C 0.496487 4.662490 3.084092 || O 1.751834 1.842604 -2.572384 || C 2.104787 2.922507 -2.142120 || C -0.233511 2.045867 2.067702 || C 0.368436 1.412339 3.317822 || C 0.141525 0.569131 2.084462 || C 1.705897 6.738924 2.804402 || H 2.774642 7.010770 0.935251 || H -0.156585 4.005168 3.652069 || H -1.298603 2.332039 2.063751 || H 1.389812 1.660637 3.612798 || H -0.257564 1.272585 4.197814 || H 1.002904 0.205330 1.521411 || H -0.654707 -0.176161 2.067067 || H 0.631178 1.627711 -0.371225 || H 0.322774 8.391950 4.479690 || H -1.199803 7.577694 4.897745 || H 1.168548 8.200425 6.825231 || H -0.414065 9.024048 6.806542 || H 1.244621 5.764509 7.553926 || H -0.288022 4.968719 8.005844 || H 0.532826 4.295823 5.700484 || H -1.098856 5.038962 5.638106 || H 3.148309 4.608972 -2.526636 || H -1.458869 6.997149 7.528487 ===================================================================== Enoxacin Coordinates: Atom XYZ F 0.999829 2.040194 9.302482 || O 5.506182 1.394535 11.427327 || O 9.353966 0.857114 9.949241 || O 7.994235 0.953766 11.721544 || N 6.092814 1.373684 7.343900 || N 3.779042 1.796403 6.958420 || N 1.480279 2.023257 6.439837 || N -0.468042 2.424837 4.290568 || C 7.154848 1.215555 8.217063 || C 7.006807 1.201186 9.581863 || C 5.696464 1.387263 10.230985 || C 4.584375 1.578604 9.262552 || C 3.266976 1.753397 9.735132 || C 2.242046 1.936451 8.827315 || C 2.491810 1.961635 7.410078 || C 4.785483 1.587250 7.866918 || C 6.360121 1.451084 5.872663 || C 6.786761 2.855469 5.466484 || C 8.219157 0.992750 10.375709 || C 0.409774 3.058637 6.581502 || C -0.807319 2.648551 5.720704 || C 0.638012 1.436348 4.181037 || C 1.885660 1.805557 5.012930 || H 8.156659 1.081874 7.764150 || H 3.088697 1.728792 10.820097 || H 7.143668 0.702748 5.615729 || H 5.434711 1.149906 5.322513 || H 7.699952 3.183553 5.978612 || H 6.980197 2.909465 4.387356 || H 6.004602 3.595007 5.692457 || H 0.088392 3.162025 7.637207 || H 0.790742 4.056723 6.268959 || H -1.253352 1.708725 6.122736 || H -1.596835 3.427066 5.787713 || H 0.245770 0.445264 4.508942 || H 0.917358 1.326300 3.111637 || H 2.621857 0.969744 4.966813 || H 2.397125 2.699991 4.597846 || H -0.189363 3.311050 3.854310 || H 8.840773 0.811422 12.232890 ===================================================================== Nadifloxacin Coordinates: Atom XYZ F 12.430587 11.251686 5.321678 || O 6.041717 5.833089 6.280720 || O 7.192177 6.541060 8.021366 || O 9.145779 8.216920 7.544493 || O 13.998717 13.576533 -0.171377 || N 8.255461 8.075847 3.541559 || N 11.842337 11.247872 2.466034 || C 7.541019 7.333014 4.454908 || C 7.802353 7.361248 5.805302 || C 8.877329 8.172791 6.345835 || C 9.643723 8.958030 5.344869 || C 10.705612 9.765643 5.794791 || C 11.423039 10.501922 4.869904 || C 11.128635 10.489444 3.479334 || C 10.066705 9.690979 3.031037 || C 9.330455 8.909596 3.970924 || C 7.943877 7.907084 2.074678 || C 8.271957 9.211963 1.335783 || C 9.715873 9.651399 1.571603 || C 8.707134 6.701420 1.528273 || C 6.949953 6.529969 6.687278 || C 11.713841 12.732872 2.645306 || C 12.256784 13.422539 1.387083 || C 13.706555 12.998503 1.117482 || C 13.841111 11.468303 1.043325 || C 13.270721 10.813985 2.309909 || H 7.970698 7.143420 8.318093 || H 6.720981 6.696334 4.068288 || H 10.935688 9.787706 6.868652 || H 10.427833 8.978642 1.045521 || H 8.085797 9.082304 0.250966 || H 9.794225 6.810097 1.644486 || H 8.424776 5.768635 2.033594 || H 8.510841 6.561300 0.457505 || H 14.913131 13.381640 -0.442493 || H 9.885605 10.651911 1.108011 || H 7.577512 10.013874 1.664043 || H 6.838011 7.713805 1.990437 || H 12.242346 13.114930 3.544522 || H 10.636077 12.973986 2.775168 || H 12.193342 14.522433 1.487915 || H 11.637532 13.167946 0.501156 || H 14.894473 11.168515 0.905661 || H 13.295781 11.103575 0.147703 || H 13.904839 11.069313 3.185663 || H 13.287449 9.707194 2.206851 || H 14.410769 13.433831 1.858920 ===================================================================== Fleroxacin Coordinates: Atom XYZ F 4.044195 3.442896 -0.876930 || F 2.031216 0.941534 2.586896 || F -1.981409 1.851785 3.951586 || N -0.541974 1.140733 1.303015 || N 4.361839 2.287673 1.598265 || N 6.887702 2.062439 2.949185 || C -3.149413 2.004445 -1.252956 || C -1.818937 1.937606 -0.597202 || C -0.644062 2.523306 -1.217631 || C 0.615326 2.375688 -0.448732 || C 0.665096 1.706252 0.795022 || C -1.733626 1.301106 0.613730 || C -0.629284 0.441262 2.617348 || C -0.687793 1.426097 3.791201 || C 1.929221 1.624550 1.443820 || C 3.108757 2.206196 0.940693 || C 2.979116 2.858382 -0.327597 || C 1.781734 2.940174 -1.006163 || C 5.474205 1.481440 0.996997 || C 6.815351 2.092666 1.450241 || C 5.761119 2.868871 3.525860 || C 4.416555 2.242469 3.091032 || C 8.202329 2.590576 3.418939 || O -3.251695 2.643738 -2.443715 || O -4.154066 1.512848 -0.781989 || O -0.676797 3.102577 -2.300460 || H -2.647306 0.873787 1.076302 || H 0.215798 -0.275441 2.730876 || H -1.537106 -0.216075 2.618416 || H -0.387677 0.939418 4.740657 || H -0.072194 2.333690 3.631206 || H 1.699388 3.453654 -1.976948 || H 5.411988 1.488424 -0.110035 || H 5.413182 0.417203 1.322625 || H 7.649453 1.477210 1.048926 || H 6.925117 3.115392 1.027155 || H 5.793044 3.939728 3.228167 || H 5.835758 2.830419 4.633862 || H 4.353086 1.206428 3.492695 || H 3.581192 2.838588 3.513738 || H 9.007953 1.952647 3.019594 || H 8.248889 2.511193 4.517417 || H 8.414625 3.632597 3.137482 || H -2.375237 3.037797 -2.806336 ===================================================================== Lomefloxacin Coordinates: Atom XYZ F 4.000821 5.295652 1.366791 || F 3.425248 1.481146 4.085984 || O 3.644112 -2.536553 -1.710376 || O 3.810987 -0.784000 -3.035983 || O 3.919621 1.564895 -1.880387 || N 3.713386 -0.254043 1.796190 || N 3.851475 4.314499 3.929170 || N 3.756579 6.025377 6.272237 || C 3.686740 -0.989127 0.624622 || C 3.749387 -0.422423 -0.623151 || C 3.839185 1.017060 -0.783380 || C 3.821350 1.794078 0.479817 || C 3.895228 3.198570 0.374578 || C 3.880740 3.976312 1.513562 || C 3.762097 3.420982 2.826884 || C 3.651336 2.019841 2.885861 || C 3.727444 1.170577 1.745481 || C 2.656551 5.189252 4.147390 || C 3.108501 6.423130 4.985936 || C 1.907446 7.324314 5.273445 || C 4.860207 5.058674 6.029982 || C 4.419127 3.815459 5.217391 || C 3.649690 -1.044502 3.067751 || C 2.210304 -1.307441 3.487480 || C 3.729567 -1.328417 -1.797630 || H 3.883836 0.241285 -3.058675 || H 3.628297 -2.092394 0.721316 || H 3.979750 3.642475 -0.629565 || H 1.838949 4.640887 4.661557 || H 2.243693 5.531136 3.176590 || H 3.876404 6.992490 4.394966 || H 2.204626 8.165832 5.917256 || H 1.093611 6.801403 5.786050 || H 1.500100 7.753176 4.350911 || H 5.673946 5.593671 5.486787 || H 5.283093 4.742341 7.006267 || H 5.301954 3.175464 5.006509 || H 3.698046 3.216796 5.812307 || H 4.232762 -0.535486 3.865117 || H 4.184641 -2.012668 2.904131 || H 2.171851 -1.785809 4.475721 || H 1.688113 -1.970885 2.784669 || H 1.612552 -0.388216 3.554287 || H 3.066094 5.621281 6.913367 ===================================================================== Sweidan Coordinates: Atom XYZ S 5.358485 2.986598 1.787096 || Cl -5.267031 1.835785 1.280324 || Cl 2.125786 13.386942 2.092308 || F -2.679297 0.783577 1.970225 || O 0.606064 2.796031 0.433106 || O 1.791954 5.519937 4.107900 || O 1.851423 7.328000 2.059437 || O 0.299097 8.322141 3.379357 || N -2.749701 6.296934 1.754994 || N 2.761841 2.915245 1.160464 || N 3.385271 4.348558 2.965383 || C -2.704672 4.877900 1.710988 || C -1.464672 4.224122 1.949047 || C -0.221909 4.980797 2.142896 || C -0.396959 6.400603 2.278202 || C -1.626266 7.010032 2.094627 || C -3.898763 4.144764 1.482810 || C -3.864176 2.765082 1.548633 || C -2.652460 2.109034 1.864456 || C -1.477327 2.807037 2.068669 || C 1.037551 4.360945 2.177247 || C 1.381587 3.327310 1.214017 || C 3.766723 3.454701 1.968144 || C 2.033112 4.819142 3.137332 || C 3.129750 1.936028 0.076141 || C 3.585222 2.655098 -1.186688 || C 4.431537 5.012416 3.821607 || C 4.956261 6.269595 3.140042 || C -4.004501 7.021744 1.482944 || C -3.968371 8.265822 0.603511 || C -4.589701 6.994185 0.075594 || C 0.744250 7.322512 2.535833 || C 1.296058 9.252975 3.913315 || C 1.734950 10.262503 2.862088 || C 0.588436 11.172586 2.411729 || C 1.032666 12.168652 1.351538 || H -1.728234 8.106552 2.203017 || H -4.839591 4.652039 1.263669 || H -0.554629 2.267920 2.324288 || H 3.919196 1.247105 0.456197 || H 2.223587 1.317309 -0.133991 || H 3.838242 1.933593 -1.972245 || H 4.481938 3.265893 -1.006965 || H 2.805953 3.318122 -1.581442 || H 5.252315 4.291295 4.037880 || H 3.948346 5.264489 4.796652 || H 5.623559 6.826259 3.805965 || H 4.135748 6.941378 2.843062 || H 5.523314 6.030446 2.229500 || H -4.679746 6.993329 2.356024 || H -4.600406 9.114965 0.870173 || H -3.031118 8.618540 0.171442 || H -4.082535 6.438539 -0.716754 || H -5.671164 6.921370 -0.048506 || H 0.728950 9.698928 4.750447 || H 2.144606 8.654807 4.297112 || H 2.169601 9.723647 1.991116 || H 2.568545 10.874451 3.270369 || H 0.167372 11.711172 3.286890 || H -0.240885 10.552518 2.013150 || H 0.178482 12.721973 0.920000 || H 1.592889 11.687394 0.527506 ===================================================================== Hashimoto Coordinates: Atom XYZ F 2.893556 0.002417 15.934377 || O 2.357637 5.921248 9.952567 || O 1.012646 5.956767 11.697336 || O 1.319752 4.050504 13.465241 || O 5.367859 -3.855594 16.931926 || N 4.347473 2.467310 11.193562 || N 5.000072 -1.236278 14.347228 || C 3.693330 3.614781 10.804226 || C 2.664331 4.167669 11.531117 || C 2.225615 3.577565 12.782454 || C 2.950318 2.347054 13.191619 || C 2.583935 1.718914 14.397105 || C 3.250302 0.569141 14.779604 || C 4.282048 -0.020956 13.999685 || C 4.644605 0.600887 12.796281 || C 3.984402 1.803342 12.402898 || C 5.534378 2.000895 10.386962 || C 5.604289 0.455469 10.470779 || C 5.720998 0.009212 11.933951 || C 6.787614 2.717906 10.885448 || C 2.024349 5.391284 10.993650 || C 4.109638 -2.440094 14.438678 || C 4.991775 -3.693551 14.522222 || C 6.009903 -3.626238 15.671627 || C 6.778060 -2.294974 15.687438 || C 5.855005 -1.074364 15.569352 || C 6.761714 -0.087376 9.612545 || C 6.616482 -1.580409 9.332797 || H 0.767454 5.475396 12.571971 || H 4.018334 4.094543 9.860061 || H 1.779970 2.160459 15.001541 || H 7.670197 2.429994 10.300150 || H 6.694782 3.809491 10.810421 || H 7.007630 2.488603 11.936958 || H 7.447598 -1.948664 8.718574 || H 6.609976 -2.171108 10.256851 || H 5.689478 -1.807661 8.792798 || H 7.732142 0.104770 10.112254 || H 6.805115 0.460635 8.649467 || H 5.344867 2.291510 9.316608 || H 6.714466 0.272334 12.356259 || H 5.686174 -1.104455 11.988178 || H 6.461973 -0.150378 15.449877 || H 5.266258 -0.952950 16.503534 || H 3.414235 -2.411825 15.304083 || H 3.480687 -2.478000 13.522338 || H 5.534860 -3.833064 13.566798 || H 4.350087 -4.587732 14.651901 || H 7.366740 -2.222505 16.623609 || H 7.509614 -2.291439 14.855420 || H 4.701242 -3.168374 17.122553 || H 6.715837 -4.490077 15.626809 || H 4.642762 0.050993 10.056910 ===================================================================== Ofloxacin Coordinates: Atom XYZ F -10.632903 2.100907 -10.544109 || O -9.620783 0.454754 -5.905791 || O -9.464818 -1.004739 -3.745690 || O -10.351150 -3.019698 -3.838466 || O -12.353076 -2.344844 -10.531027 || N -11.576044 -2.613577 -7.801325 || N -11.959938 0.115935 -11.951440 || N -12.605170 -0.034068 -14.758962 || C -10.119316 -1.979460 -4.421933 || C -11.185272 -2.732039 -6.485708 || H -11.419439 -3.679353 -5.963424 || C -10.515830 -1.726648 -5.828271 || C -10.209289 -0.459595 -6.477397 || C -10.419790 0.842603 -8.606635 || H -9.914189 1.674692 -8.097854 || C -10.842060 0.940402 -9.921838 || C -11.487528 -0.120918 -10.627705 || C -11.701104 -1.299746 -9.883283 || C -11.320735 -1.410649 -8.519204 || C -10.654938 -0.344060 -7.887799 || C -12.394950 -3.685177 -8.458103 || H -12.074850 -4.678477 -8.038912 || C -12.082020 -3.652303 -9.967372 || H -11.030215 -3.914923 -10.182928 || H -12.764849 -4.295424 -10.554324 || C -13.878281 -3.458874 -8.183205 || H -14.095149 -3.368196 -7.110593 || H -14.488831 -4.285026 -8.569065 || H -14.242467 -2.536875 -8.664094 || C -13.181693 0.512932 -16.022822 || H -13.956895 -0.178283 -16.391487 || H -12.392350 0.546148 -16.791457 || H -13.624315 1.516369 -15.938000 || C -10.883312 0.230162 -12.992482 || H -10.445326 -0.765306 -13.232508 || H -10.057349 0.872928 -12.627163 || C -11.499671 0.851329 -14.261919 || H -11.835086 1.889707 -14.046611 || H -10.720490 0.911962 -15.051961 || C -13.668302 -0.152647 -13.705998 || H -14.467811 -0.820205 -14.092515 || H -14.142446 0.821252 -13.454397 || C -13.058154 -0.780581 -12.436805 || H -13.834002 -0.864844 -11.645440 || H -12.695605 -1.810853 -12.659221 || H -9.292667 -0.142202 -4.279961 ===================================================================== Pefloxacin Coordinates: Atom XYZ F 1.720129 5.561692 6.909563 || O 6.712928 0.926046 3.697231 || O 6.783986 -0.886629 4.948213 || O 5.118231 2.835417 4.467879 || N 4.015511 0.584238 7.717581 || N 0.879138 4.103999 9.186186 || N 1.212959 4.577984 12.063809 || C 4.915914 0.099144 6.784218 || C 5.313775 0.829671 5.694189 || C 4.776656 2.161654 5.439065 || C 3.796562 2.643169 6.427600 || C 3.205084 3.914523 6.249551 || C 2.288071 4.380026 7.167716 || C 1.902818 3.631949 8.331541 || C 2.491105 2.365723 8.484583 || C 3.418144 1.868649 7.543963 || C 3.589978 -0.323814 8.827390 || C 2.385207 -1.162365 8.421191 || C 6.308826 0.218814 4.779419 || C 1.006384 5.478518 9.759215 || C 1.844828 5.490286 11.055180 || C 1.152073 3.177867 11.529306 || C 0.333522 3.177146 10.221729 || C 1.971104 4.614092 13.348808 || H 6.279902 1.857065 3.597911 || H 5.327590 -0.914468 6.953326 || H 3.488813 4.501363 5.364035 || H 2.234275 1.755443 9.349003 || H 3.359539 0.290425 9.730175 || H 4.449126 -0.977101 9.108235 || H 1.527772 -0.540495 8.127688 || H 2.055974 -1.808299 9.245419 || H 2.604813 -1.817662 7.566556 || H -0.030711 5.834686 9.971617 || H 1.440480 6.191381 9.032284 || H 2.902217 5.234666 10.830484 || H 1.844172 6.519516 11.477717 || H 0.635261 2.547294 12.285640 || H 2.154312 2.730265 11.361642 || H 0.240426 2.150305 9.812886 || H -0.707512 3.526524 10.433666 || H 1.456780 3.977668 14.087500 || H 1.948515 5.642286 13.747431 || H 3.020714 4.292655 13.283007 ===================================================================== Sparfloxacin Coordinates: Atom XYZ F 3.065314 1.696773 11.348572 || F 3.836084 3.060985 6.898218 || O 9.978707 1.765798 12.646059 || O 10.239493 2.961590 10.775615 || O 8.466343 2.695781 8.954589 || N 5.847628 1.428736 11.828518 || N 6.529342 3.157581 7.309923 || N 1.946250 2.496290 9.033936 || N -0.921063 2.522173 8.615575 || C 7.192962 1.565668 12.109153 || C 8.088043 2.063500 11.197245 || C 7.667531 2.398542 9.833549 || C 6.211075 2.341128 9.587015 || C 5.305175 1.900078 10.590075 || C 3.923278 1.967565 10.359913 || C 3.364569 2.391839 9.118554 || C 4.278602 2.742288 8.121528 || C 5.694907 2.762033 8.318789 || C 1.208368 1.195844 8.979031 || C -0.258187 1.461651 9.431661 || C -0.101170 3.770334 8.576626 || C 1.359844 3.502196 8.100308 || C -0.768554 4.792710 7.655359 || C -1.071049 0.168284 9.349733 || C 5.022950 0.729360 12.832045 || C 4.390237 -0.610308 12.475488 || C 5.550473 -0.565938 13.441987 || C 9.477822 2.212488 11.628052 || H 7.534105 1.256196 13.116613 || H 7.553058 3.160555 7.447832 || H 6.181455 3.477827 6.423999 || H 1.680500 0.452965 9.652430 || H 1.233447 0.756408 7.959013 || H -0.240699 1.830364 10.493010 || H -0.067915 4.172644 9.625005 || H 1.359029 3.171727 7.041484 || H 1.945851 4.443554 8.157958 || H -0.272269 5.767438 7.716135 || H -0.766539 4.483251 6.605028 || H -1.818910 4.942702 7.945036 || H -1.064109 -0.274929 8.348592 || H -2.122831 0.359726 9.608979 || H -0.695683 -0.584353 10.051093 || H 4.476458 1.441947 13.472969 || H 4.536823 -1.031030 11.479892 || H 3.384606 -0.830367 12.833979 || H 5.386834 -0.749736 14.504066 || H 6.513739 -0.976384 13.137175 || H -1.113966 2.184680 7.667541 || H 11.183794 3.031980 11.092186 ===================================================================== Moxifloxacin Coordinates: Atom XYZ F 4.701963 12.380240 7.288798 || N 5.387633 17.891665 7.207270 || N 5.353621 13.696588 9.772434 || N 6.746444 13.512341 13.199330 || O 4.295549 18.126061 2.484257 || O 4.705083 19.962927 3.630176 || O 4.413177 15.871027 3.774108 || O 5.252280 16.518108 9.709453 || C 5.193525 18.564790 6.012293 || C 4.828472 17.925617 4.855520 || C 4.679460 16.475248 4.814109 || C 4.856370 15.786506 6.100664 || C 4.693695 14.384185 6.150935 || C 4.856008 13.708402 7.338064 || C 5.150282 14.360205 8.589898 || C 5.183385 15.789543 8.522637 || C 5.150433 16.488268 7.291259 || C 4.611558 18.751443 3.644337 || C 5.999776 18.621316 8.333459 || C 7.434377 18.296053 8.732353 || C 7.123025 19.614520 8.060691 || C 3.926012 16.816762 10.243317 || C 5.964189 14.344195 10.975073 || C 6.617696 13.180527 11.761402 || C 5.488106 13.344731 13.977255 || C 4.841825 11.965826 13.769385 || C 4.514551 11.763973 12.287063 || C 5.752157 11.934676 11.391232 || C 5.341908 12.208022 9.925046 || H 4.235402 17.097229 2.547237 || H 5.340233 19.662491 6.021001 || H 4.449267 13.857741 5.216333 || H 5.259923 18.837240 9.120481 || H 7.989355 17.532606 8.187062 || H 7.686293 18.259521 9.791784 || H 7.152452 20.541782 8.632831 || H 7.483412 19.793374 7.047476 || H 3.364046 17.430488 9.534724 || H 4.163800 17.368767 11.158122 || H 3.389822 15.889421 10.461910 || H 5.176572 14.851179 11.571543 || H 6.702286 15.123343 10.686846 || H 7.656701 13.020663 11.367834 || H 4.781979 14.150067 13.677028 || H 5.720723 13.516832 15.049968 || H 3.920655 11.880692 14.376117 || H 5.512993 11.164334 14.130844 || H 3.729623 12.488119 11.986277 || H 4.077072 10.759932 12.127926 || H 6.374346 11.015605 11.451945 || H 6.065086 11.732541 9.227360 || H 4.330343 11.811233 9.696888 || H 7.480315 12.923687 13.613678 ===================================================================== Norfloxacin Coordinates: Atom XYZ F 3.352243 -1.527218 4.050192 || N 6.057967 2.287997 1.079685 || N 3.604230 1.201852 5.156880 || N 0.754171 1.713090 5.790222 || O 7.400967 -0.969897 -2.258792 || O 8.005742 1.141169 -2.441146 || O 5.971977 -1.618000 -0.180307 || C 6.713171 1.893808 -0.075253 || C 6.696423 0.600219 -0.528811 || C 6.002202 -0.450692 0.207835 || C 4.645273 -0.960368 2.231225 || C 4.023396 -0.570309 3.401010 || C 4.060526 0.775823 3.893554 || C 4.740312 1.709112 3.080622 || C 5.376611 1.327563 1.885914 || C 5.341852 -0.015333 1.449069 || C 7.409939 0.302591 -1.794568 || C 6.200454 3.709566 1.522720 || C 7.410630 3.885646 2.430444 || C 3.072060 2.598161 5.263377 || C 1.557679 2.646824 4.954805 || C 1.319245 0.335127 5.745555 || C 2.830510 0.301131 6.059521 || H 6.882944 -1.643810 -1.674285 || H 4.606096 -2.001237 1.877371 || H 4.789032 2.749863 3.407454 || H 8.351538 3.635522 1.920636 || H 7.498132 4.923471 2.777100 || H 7.356581 3.244872 3.322177 || H 6.285332 4.361041 0.621416 || H 5.264293 4.022138 2.042793 || H 7.252915 2.674747 -0.644855 || H 3.017781 0.659426 7.100007 || H 3.234823 -0.729524 6.047022 || H 0.759033 -0.305004 6.459665 || H 1.118796 -0.085592 4.733911 || H 1.167551 3.676887 5.096735 || H 1.378346 2.389436 3.885513 || H 3.277720 2.950307 6.299056 || H 3.629743 3.284473 4.589641 || H 0.735067 2.047212 6.760678 ===================================================================== Method RTPSS-TPSS basis 6-311+G(2d,2p) results ===================================================================== Cinoxacin Coordinates: Atom XYZ N -0.779040 1.442789 -0.293036 || N -2.026602 0.985678 -0.241656 || O -3.939253 -2.004441 0.119678 || O -4.618464 0.120993 -0.154424 || O -1.418977 -2.521423 0.211463 || O 3.732941 -1.692088 0.174677 || O 4.029857 0.603629 -0.115209 || C -3.721846 -0.687099 -0.043999 || C -2.254027 -0.303673 -0.076841 || C -1.193187 -1.291041 0.058570 || C 0.156067 -0.756112 0.003750 || C 1.263161 -1.633916 0.123700 || C 2.509779 -1.075079 0.061766 || C 4.720786 -0.669881 -0.056896 || C 2.694826 0.308911 -0.109652 || C 1.652709 1.194583 -0.225105 || C 0.346140 0.637484 -0.170609 || C -0.698512 2.916540 -0.431831 || C -0.511594 3.622125 0.913531 || H 5.213491 -0.849215 -1.017124 || H 5.424984 -0.652553 0.776012 || H 1.082186 -2.692881 0.258952 || H 1.832468 2.253523 -0.344361 || H 0.107750 3.149069 -1.131581 || H -1.644237 3.201222 -0.890608 || H 0.414882 3.317990 1.407430 || H -0.476682 4.703538 0.754394 || H -1.350460 3.397636 1.576125 || H -3.039532 -2.458010 0.185831 ===================================================================== Nalidixic Acid Coordinates: Atom XYZ C -1.146900 3.275274 0.913764 || C -0.773797 2.652656 -0.432554 || N -0.147277 1.313894 -0.283722 || C 1.202998 1.198855 -0.240665 || C 1.876566 0.013470 -0.071740 || C 1.142119 -1.221737 0.077674 || C -0.317766 -1.085725 0.027557 || C -1.165680 -2.196722 0.149347 || C -2.536872 -2.020659 0.094846 || C -3.059315 -0.723161 -0.082719 || N -2.268507 0.353140 -0.199675 || C -0.939770 0.171465 -0.147570 || C -4.544129 -0.474065 -0.148136 || O 1.695313 -2.341097 0.237273 || C 3.373976 0.068134 -0.054452 || O 3.978798 -1.118920 0.113327 || O 3.993523 1.110861 -0.182092 || H -1.583258 4.264341 0.747023 || H -0.047012 3.269103 -0.965117 || H -1.656555 2.524202 -1.057687 || H 1.771209 2.116316 -0.353249 || H -0.712497 -3.173372 0.283133 || H -3.211672 -2.864763 0.185979 || H -5.107693 -1.406679 -0.085027 || H -4.801043 0.033955 -1.082210 || H -4.853427 0.180635 0.672557 || H 3.252059 -1.815438 0.193694 || H -1.882434 2.657281 1.432486 || H -0.266853 3.391709 1.552029 ===================================================================== Oxolinic Acid Coordinates: Atom XYZ N 0.745902 1.516975 -0.291048 || C 2.006471 1.018775 -0.240761 || C 2.301651 -0.309697 -0.072256 || C 1.235903 -1.272482 0.066908 || C -0.124183 -0.731324 0.009530 || C -1.211413 -1.633346 0.129203 || C -2.475419 -1.113616 0.063137 || C -2.697266 0.258893 -0.112888 || C -1.675273 1.170812 -0.226356 || C -0.353893 0.657961 -0.166639 || O -3.684675 -1.764383 0.187204 || C -4.691302 -0.776002 -0.097640 || O -4.042013 0.521139 -0.115674 || C 0.573251 2.983066 -0.417445 || C 0.300595 3.671184 0.923453 || O 4.648075 0.118775 -0.166055 || C 3.748346 -0.697276 -0.045785 || O 3.975746 -2.009126 0.121421 || O 1.445671 -2.506842 0.224725 || H 2.815897 1.733265 -0.345070 || H -0.999070 -2.686213 0.268261 || H -1.889110 2.223005 -0.350523 || H -5.124560 -0.967505 -1.084977 || H -5.440785 -0.784941 0.694297 || H 1.497279 3.359676 -0.858704 || H -0.226529 3.172067 -1.137227 || H 1.134242 3.513902 1.612231 || H -0.609455 3.291250 1.393184 || H 0.182792 4.746849 0.764406 || H 3.070734 -2.458376 0.193710 ===================================================================== Pipemidic Acid Coordinates: Atom XYZ N -0.815279 0.480580 -0.367584 || C -1.636103 -0.592480 -0.293116 || N -1.237707 -1.887223 -0.110205 || C 0.067872 -2.083141 0.008011 || C 1.027837 -1.057189 -0.045699 || C 0.490862 0.228581 -0.243136 || N 1.361495 1.315136 -0.320220 || C 2.699938 1.103682 -0.194192 || C 3.299087 -0.116124 0.000902 || C 2.471638 -1.334133 0.095652 || C 4.776999 -0.055216 0.094379 || O 5.377800 -1.258153 0.270834 || O 5.423673 0.983792 0.020782 || N -2.975980 -0.372452 -0.403574 || C -3.962780 -1.460686 -0.371098 || C -5.052000 -1.136836 0.652833 || N -5.650299 0.167422 0.323147 || C -4.642976 1.236303 0.399789 || C -3.543768 0.960430 -0.629015 || O 2.895475 -2.480364 0.273638 || C 0.841063 2.691914 -0.489847 || C 0.442217 3.335472 0.840027 || H 3.324552 1.988088 -0.262278 || H 1.632656 3.261906 -0.980728 || H -0.014023 2.628713 -1.162586 || H 0.073502 4.349712 0.660012 || H -0.349924 2.759723 1.323341 || H 1.297120 3.397208 1.518928 || H 0.408719 -3.104890 0.154512 || H -4.415497 -1.551951 -1.366835 || H -3.442069 -2.383400 -0.124779 || H -4.608054 -1.156603 1.663616 || H -5.831187 -1.902527 0.603572 || H -2.741461 1.691283 -0.555049 || H -3.974108 0.994484 -1.638409 || H -5.124392 2.190476 0.166851 || H -4.181042 1.314892 1.400282 || H -6.416955 0.367666 0.961271 || H 6.331656 -1.054686 0.312371 ===================================================================== Piromidic Acid Coordinates: Atom XYZ O -5.054677 -1.341443 0.035549 || O -5.218752 0.889191 -0.204828 || O -2.704828 -2.412431 0.171969 || N 1.080903 0.525717 -0.134400 || N 1.479724 -1.858903 0.132235 || N -1.090978 1.365491 -0.238235 || N 3.216471 -0.347067 -0.048973 || C 1.884128 -0.557111 -0.017982 || C 0.171560 -2.052565 0.151541 || C -0.779089 -1.017855 0.028572 || C -2.214342 -1.258516 0.048583 || C -3.033163 -0.065662 -0.086090 || C -2.438433 1.160232 -0.217839 || C -0.232530 0.277725 -0.113060 || C -4.530988 -0.112136 -0.092537 || C -0.551966 2.743352 -0.346199 || C -0.256970 3.363522 1.020838 || C 4.216903 -1.421430 0.109589 || C 5.522847 -0.640395 0.319282 || C 5.304227 0.646618 -0.496368 || C 3.825418 0.979280 -0.246644 || H 0.495934 2.778971 1.553581 || H 0.125777 4.379291 0.885082 || H -1.161488 3.417484 1.632751 || H -1.300885 3.322936 -0.889588 || H 0.353942 2.684095 -0.948840 || H -3.060919 2.043061 -0.319876 || H -0.180607 -3.074226 0.268244 || H 3.947045 -2.067239 0.945852 || H 4.249960 -2.039383 -0.795024 || H 5.646151 -0.398278 1.379725 || H 6.397601 -1.209285 -0.001776 || H 5.965223 1.463113 -0.198822 || H 5.466377 0.449773 -1.560816 || H 3.689218 1.592907 0.652212 || H 3.344282 1.495204 -1.080181 || H -4.280001 -1.987987 0.111453 ===================================================================== Rosoxacin Coordinates: Atom XYZ O 5.233534 -1.384782 0.133308 || O 5.427350 0.814536 -0.299093 || O 2.859200 -2.395387 0.366105 || N 1.319352 1.359072 -0.352881 || N -6.111622 0.070182 -0.088511 || C 2.656059 1.131467 -0.323024 || C 3.230082 -0.092330 -0.088153 || C 2.395276 -1.245998 0.147399 || C 0.947744 -0.996102 0.110291 || C 0.050404 -2.059891 0.309756 || C -1.316141 -1.860766 0.271561 || C -1.842684 -0.569810 0.040035 || C -0.964794 0.497545 -0.153667 || C 0.427842 0.300319 -0.129329 || C 4.726800 -0.163730 -0.097873 || C 0.844719 2.746448 -0.571129 || C 0.499411 3.471827 0.732392 || C -3.308640 -0.347786 0.000729 || C -3.895436 0.818327 0.515457 || C -5.278533 0.975945 0.449171 || C -5.546625 -1.045101 -0.579063 || C -4.176385 -1.299354 -0.556328 || H 1.650869 3.263424 -1.094137 || H -0.008973 2.710958 -1.251194 || H -0.289398 2.954998 1.283907 || H 1.378406 3.544187 1.377635 || H 0.154449 4.484550 0.505607 || H -1.374598 1.480463 -0.349444 || H -1.991720 -2.690866 0.447372 || H 0.476251 -3.039324 0.498472 || H 3.297769 1.987839 -0.502813 || H 4.451404 -2.010460 0.267311 || H -3.288463 1.582765 0.990417 || H -5.746495 1.870694 0.852965 || H -6.228940 -1.769704 -1.016873 || H -3.789934 -2.215294 -0.991390 ===================================================================== Ciprofloxacin Coordinates: Atom XYZ F -2.090694 -2.807497 -0.461010 || O 2.925421 -2.592334 -0.259125 || C 0.639554 0.248107 0.072395 || O 5.340554 -1.707948 -0.025375 || C -1.696576 -0.482063 -0.037471 || C 3.415122 -0.291546 0.097994 || C 2.911226 0.972971 0.262370 || C 1.095180 -1.079678 -0.091660 || C 2.519552 -1.408979 -0.100633 || C 0.137169 -2.098890 -0.251048 || N -3.068780 -0.223055 -0.066633 || C -3.497866 1.178289 -0.177050 || C -4.961217 1.233753 -0.618716 || N -5.787747 0.509928 0.355382 || C -5.392445 -0.905928 0.399245 || C -3.939139 -0.997099 0.853018 || N 1.586896 1.276004 0.226983 || C -0.736353 0.529309 0.110647 || O 5.660484 0.493586 0.309080 || C 4.904030 -0.449403 0.140038 || C 1.152709 2.647230 0.452540 || C 0.576432 3.447723 -0.692992 || C 1.942940 3.781220 -0.142870 || C -1.198771 -1.799774 -0.234091 || H 0.477582 -3.115516 -0.410874 || H -1.063740 1.545589 0.275200 || H 0.721416 2.799730 1.437763 || H 0.542631 2.963939 -1.661833 || H -0.254624 4.109421 -0.477880 || H 2.796943 3.538488 -0.763176 || H 2.062965 4.668908 0.465861 || H 3.591735 1.799354 0.427088 || H -3.612354 -2.034139 0.862823 || H -3.849437 -0.584132 1.869526 || H -5.493550 -1.406581 -0.578856 || H -6.025728 -1.426666 1.122819 || H -5.036368 0.813640 -1.636944 || H -5.284252 2.278177 -0.650928 || H -2.874726 1.670450 -0.927861 || H -3.387165 1.709583 0.782664 || H 4.521640 -2.290965 -0.146831 || H -6.770257 0.590158 0.103467 ===================================================================== Enoxacin Coordinates: Atom XYZ F -1.949392 -2.850232 -0.014509 || O 3.076148 -2.409114 0.102744 || O 5.552949 1.089203 -0.197034 || O 5.543463 -1.161406 -0.035073 || N 1.478974 1.393137 -0.185529 || N -0.693511 0.552234 -0.081341 || N -2.918805 -0.158516 -0.066101 || N -5.648954 0.633404 0.011001 || C 2.819192 1.194658 -0.176430 || C 3.442182 -0.030306 -0.089589 || C 2.639534 -1.256169 0.013328 || C 1.181185 -0.994767 -0.001206 || C 0.266283 -2.061810 0.048500 || C -1.076090 -1.798803 0.026782 || C -1.572021 -0.462658 -0.015553 || C 0.621612 0.289653 -0.091709 || C 0.936004 2.770742 -0.235417 || C 0.618628 3.330045 1.153007 || C 4.920902 0.041562 -0.113489 || C -3.895240 -0.872969 0.786221 || C -5.287938 -0.783070 0.168043 || C -4.704974 1.299147 -0.897649 || C -3.299317 1.245693 -0.299927 || H 3.430995 2.087425 -0.248347 || H 0.643930 -3.078319 0.074597 || H 1.690035 3.378135 -0.740384 || H 0.039605 2.740651 -0.854451 || H 1.514834 3.359023 1.778760 || H 0.234460 4.349995 1.056698 || H -0.139365 2.720742 1.648982 || H -3.595525 -1.911412 0.892602 || H -3.910734 -0.400457 1.779403 || H -5.288761 -1.332487 -0.789347 || H -6.007516 -1.258288 0.840578 || H -4.681334 0.834754 -1.899346 || H -5.002973 2.345434 -1.010694 || H -2.575768 1.685484 -0.984950 || H -3.271422 1.810887 0.642476 || H -6.595751 0.712343 -0.353264 || H 6.495752 -0.948785 -0.063513 ===================================================================== Nadifloxacin Coordinates: Atom XYZ F -1.495938 -3.001725 0.338184 || O 6.037993 0.780980 -0.221684 || O 5.847242 -1.449674 0.004381 || O 3.480530 -2.482563 0.157179 || O -6.684250 0.587649 -0.382749 || N 1.925213 1.312050 -0.185248 || N -2.636277 -0.420184 0.002016 || C 3.260220 1.093008 -0.192981 || C 3.843097 -0.145139 -0.079127 || C 3.012680 -1.316692 0.052067 || C 1.566412 -1.070418 0.047376 || C 0.686854 -2.157052 0.157672 || C -0.666766 -1.931600 0.166398 || C -1.241751 -0.644804 0.041840 || C -0.366390 0.454777 -0.079164 || C 1.031396 0.237431 -0.059188 || C 1.438928 2.720251 -0.257956 || C 0.105323 2.737713 -1.009003 || C -0.922263 1.839815 -0.313103 || C 1.379066 3.344797 1.143287 || C 5.337782 -0.212455 -0.107738 || C -3.516047 -1.409156 -0.649529 || C -4.811753 -0.713584 -1.087935 || C -5.511488 -0.085495 0.114052 || C -4.562919 0.874583 0.842279 || C -3.250261 0.169927 1.207664 || H -7.173930 0.942601 0.374536 || H -5.814074 -0.887612 0.805590 || H -3.753689 -2.246036 0.022802 || H -5.478248 -1.440355 -1.562342 || H -4.588714 0.069946 -1.819496 || H -5.035291 1.257507 1.755408 || H -4.357546 1.726240 0.184971 || H -3.440486 -0.617157 1.957527 || H -2.545358 0.874370 1.652700 || H -1.226626 2.302617 0.634552 || H -1.835192 1.745384 -0.908851 || H -0.259282 3.767098 -1.065584 || H 2.189957 3.250557 -0.849244 || H 3.893690 1.967883 -0.299595 || H 5.064164 -2.085362 0.084177 || H 1.094300 -3.155473 0.265573 || H -2.991172 -1.817042 -1.515136 || H 0.270603 2.389146 -2.033738 || H 0.678613 2.813135 1.792059 || H 2.364205 3.319786 1.615818 || H 1.060128 4.388655 1.068760 ===================================================================== Fleroxacin Coordinates: Atom XYZ F -1.827398 -2.744287 0.509170 || F -0.813147 1.674254 -0.845723 || F 2.374018 3.382471 1.393469 || N 1.996184 1.170056 -0.527081 || N -2.745364 -0.230568 -0.144542 || N -5.560670 0.222190 -0.134664 || C 5.238374 -0.656818 -0.082892 || C 3.755408 -0.443062 -0.117980 || C 2.809521 -1.492081 0.163886 || C 1.396589 -1.114820 0.056441 || C 1.000963 0.204683 -0.284416 || C 3.305665 0.811585 -0.431016 || C 1.721338 2.607490 -0.769254 || C 1.300131 3.355501 0.486495 || C -0.382943 0.449224 -0.401177 || C -1.382131 -0.498578 -0.130513 || C -0.904255 -1.790918 0.213554 || C 0.424932 -2.102458 0.292876 || C -3.635377 -1.024403 -1.013852 || C -5.023873 -1.120958 -0.388356 || C -4.668498 0.952821 0.772562 || C -3.280255 1.106178 0.147786 || C -6.923662 0.156877 0.397946 || O 5.619015 -1.900512 0.250596 || O 6.034422 0.230406 -0.339538 || O 3.151085 -2.664096 0.472255 || H 4.030198 1.594978 -0.621828 || H 0.964509 2.719407 -1.542961 || H 2.655052 3.034025 -1.137652 || H 1.051126 4.390790 0.234550 || H 0.457117 2.883512 0.994742 || H 0.756784 -3.096061 0.570074 || H -3.213490 -2.019277 -1.146155 || H -3.709521 -0.538186 -1.998295 || H -5.696158 -1.635590 -1.082122 || H -4.963973 -1.718265 0.540738 || H -4.575252 0.443998 1.750999 || H -5.091777 1.947629 0.945116 || H -3.356218 1.719753 -0.759880 || H -2.615245 1.603167 0.855624 || H -7.567278 -0.357305 -0.320877 || H -7.304441 1.171710 0.541265 || H -6.979429 -0.378660 1.363385 || H 4.777951 -2.437286 0.405987 ===================================================================== Lomefloxacin Coordinates: Atom XYZ F -1.824162 -2.562412 -0.112525 || F -0.732920 2.038393 0.022246 || O 6.091095 0.386863 -0.093173 || O 5.632929 -1.815667 -0.050940 || O 3.154407 -2.564759 -0.026495 || N 2.071254 1.418597 -0.109457 || N -2.692521 0.056217 -0.177654 || N -5.463917 0.520608 -0.399576 || C 3.370578 1.022779 -0.094893 || C 3.799014 -0.278484 -0.071312 || C 2.833070 -1.346242 -0.049190 || C 1.428985 -0.927827 -0.053617 || C 0.438446 -1.925225 -0.034372 || C -0.884330 -1.580055 -0.062919 || C -1.337258 -0.234434 -0.087491 || C -0.321419 0.734764 -0.065046 || C 1.058817 0.443395 -0.083453 || C -3.625727 -0.468163 0.838388 || C -5.000635 -0.736725 0.218104 || C -6.003858 -1.199703 1.273433 || C -4.549984 0.964502 -1.461341 || C -3.182846 1.270546 -0.847220 || C 1.835383 2.892800 -0.103530 || C 1.632631 3.456992 1.303599 || C 5.276604 -0.521513 -0.073129 || H 4.779433 -2.357517 -0.037431 || H 4.109952 1.816315 -0.110916 || H 0.751685 -2.962613 -0.034736 || H -3.737757 0.272001 1.646247 || H -3.216798 -1.385660 1.258651 || H -4.869432 -1.530501 -0.538593 || H -6.985539 -1.373027 0.820524 || H -6.118675 -0.443156 2.055145 || H -5.678339 -2.137667 1.732881 || H -4.422739 0.210344 -2.257387 || H -4.951951 1.877783 -1.909931 || H -2.477458 1.545765 -1.632228 || H -3.279395 2.108231 -0.143739 || H 0.992859 3.113464 -0.753286 || H 2.727744 3.324862 -0.559527 || H 1.498858 4.540960 1.241071 || H 2.505089 3.255104 1.930782 || H 0.748729 3.031586 1.781948 || H -6.398509 0.386011 -0.781356 ===================================================================== Sweidan Coordinates: Atom XYZ S -2.279212 5.489193 0.032793 || Cl -4.673416 -4.835323 -0.376153 || Cl 8.110971 -0.255883 0.755228 || F -5.275618 -1.962596 -0.605227 || O -2.751270 0.792898 1.574247 || O 0.430802 1.763491 -1.806414 || O 1.812401 1.207614 0.658380 || O 2.784924 0.007013 -1.017511 || N 0.119751 -3.001820 -0.177957 || N -2.473523 2.914724 0.764175 || N -0.909438 3.395427 -0.927930 || C -1.250258 -2.731629 -0.192585 || C -1.688736 -1.376841 -0.233354 || C -0.740280 -0.274111 -0.220780 || C 0.632962 -0.648321 -0.317824 || C 1.000885 -1.976126 -0.295226 || C -2.168797 -3.797056 -0.218479 || C -3.521276 -3.536120 -0.328387 || C -3.959420 -2.205062 -0.438508 || C -3.074743 -1.156462 -0.397474 || C -1.154831 1.090806 -0.172041 || C -2.177687 1.525015 0.756656 || C -1.870613 3.859007 -0.046865 || C -0.465814 2.054836 -0.999206 || C -3.474301 3.345026 1.776745 || C -2.822045 3.701266 3.113176 || C -0.252187 4.340361 -1.868212 || C 1.001881 4.977231 -1.268169 || C 0.609736 -4.374277 -0.141516 || C 1.823494 -4.699680 0.688749 || C 0.461169 -5.183273 1.125174 || C 1.765605 0.328869 -0.178493 || C 3.933882 0.916595 -0.979002 || C 4.975229 0.487031 0.048621 || C 5.589124 -0.889289 -0.238755 || C 6.629080 -1.328643 0.782849 || H 2.042861 -2.262755 -0.315012 || H -1.829297 -4.821298 -0.166532 || H -3.457244 -0.152561 -0.503448 || H -3.993031 4.202745 1.352956 || H -4.155547 2.503725 1.893811 || H -3.596711 4.005314 3.824078 || H -2.123274 4.532364 2.991285 || H -2.293988 2.839191 3.527155 || H -0.994992 5.097939 -2.112625 || H -0.001978 3.750966 -2.749370 || H 1.457340 5.644160 -2.007072 || H 1.731314 4.211284 -0.995773 || H 0.748453 5.565517 -0.383393 || H 0.491918 -4.892069 -1.088771 || H 2.527396 -5.410978 0.274373 || H 2.269664 -3.903783 1.272848 || H 0.013477 -4.686263 1.977349 || H 0.216165 -6.233812 1.023223 || H 4.328812 0.874530 -1.995815 || H 3.560169 1.917882 -0.765441 || H 4.523628 0.504962 1.046216 || H 5.768187 1.243603 0.045808 || H 6.036171 -0.903738 -1.238853 || H 4.800641 -1.654231 -0.234492 || H 7.001485 -2.331956 0.580344 || H 6.253162 -1.275312 1.805047 ===================================================================== Hashimoto Coordinates: Atom XYZ F 1.473391 -3.285156 -0.139070 || O -6.097161 0.462314 -0.002874 || O -5.885432 -1.773311 -0.147003 || O -3.511382 -2.795133 -0.182109 || O 5.961898 -1.330691 0.857438 || N -1.988685 1.015118 0.121576 || N 2.586972 -0.666312 -0.069079 || C -3.321782 0.790461 0.082773 || C -3.893476 -0.454176 -0.021536 || C -3.052588 -1.623791 -0.093506 || C -1.608930 -1.367500 -0.067628 || C -0.716647 -2.445918 -0.152678 || C 0.634580 -2.208780 -0.121585 || C 1.197553 -0.911870 -0.039867 || C 0.307705 0.181707 0.037453 || C -1.086012 -0.055824 0.045586 || C -1.503764 2.409294 0.328206 || C -0.208701 2.597953 -0.481654 || C 0.844443 1.594270 0.009226 || C -1.391574 2.708086 1.830572 || C -5.387226 -0.529670 -0.055875 || C 3.469049 -1.557621 -0.847882 || C 4.742773 -0.786952 -1.216525 || C 5.464224 -0.253954 0.031207 || C 4.501903 0.546003 0.912643 || C 3.218796 -0.238938 1.200289 || C 0.283362 4.057717 -0.447037 || C 1.374669 4.361198 -1.484055 || H -3.962591 1.664553 0.140506 || H -1.111050 -3.453753 -0.208901 || H -2.280248 3.047987 -0.102483 || H -0.457408 2.349894 -1.522371 || H 1.193984 1.903705 1.003895 || H 1.730503 1.599458 -0.632977 || H -0.660270 2.057110 2.316159 || H -1.094747 3.747443 1.991282 || H -2.358080 2.552514 2.316591 || H 2.937874 -1.865536 -1.750153 || H 3.735369 -2.459218 -0.282523 || H 4.489608 0.056892 -1.869104 || H 5.415492 -1.445167 -1.780704 || H 6.302681 0.388224 -0.271212 || H 4.251410 1.480320 0.398390 || H 5.001879 0.797639 1.852970 || H 3.448265 -1.119371 1.818160 || H 2.509327 0.377826 1.754197 || H -0.571950 4.720994 -0.627646 || H 0.655023 4.296969 0.556514 || H 2.276863 3.767503 -1.309928 || H 1.021768 4.146597 -2.498077 || H 1.661017 5.415882 -1.445283 || H -5.095593 -2.405926 -0.176151 || H 6.558814 -1.873398 0.320630 ===================================================================== Ofloxacin Coordinates: Atom XYZ F -1.674160 -2.771938 -0.231645 || O 3.366503 -2.566637 -0.235171 || O 5.783202 -1.658393 -0.183268 || O 6.099881 0.557536 0.045192 || O -0.725794 1.850944 0.444339 || N 2.027489 1.295941 0.183570 || N -2.640294 -0.232714 0.094926 || N -5.471634 0.111514 0.068582 || C 5.344797 -0.397899 -0.043107 || C 3.351328 1.018846 0.130225 || H 4.030334 1.862644 0.201404 || C 3.855343 -0.250644 -0.005526 || C 2.957355 -1.381566 -0.104104 || C 0.571367 -2.093689 -0.123267 || H 0.899489 -3.116928 -0.259503 || C -0.761027 -1.772100 -0.079621 || C -1.264913 -0.453853 0.092546 || C -0.291761 0.558474 0.213727 || C 1.085467 0.264765 0.108075 || C 1.528404 -1.069407 -0.035994 || C 1.552400 2.697748 0.249527 || H 2.313906 3.257013 0.801195 || C 0.267425 2.683165 1.073810 || H 0.463314 2.308783 2.085289 || H -0.177806 3.676502 1.127826 || C 1.365741 3.297155 -1.149549 || H 2.297481 3.240750 -1.716736 || H 1.074129 4.348165 -1.065827 || H 0.587373 2.763760 -1.699833 || C -6.837097 -0.081091 -0.423732 || H -7.261272 0.887833 -0.701402 || H -7.449860 -0.513141 0.372270 || H -6.885961 -0.749218 -1.303569 || C -3.487216 -0.920337 1.085777 || H -3.570949 -0.297572 1.990002 || H -3.026686 -1.868883 1.357103 || C -4.878778 -1.159388 0.505697 || H -4.806405 -1.882265 -0.328180 || H -5.523080 -1.591956 1.277903 || C -4.619034 0.734949 -0.950403 || H -5.082899 1.678365 -1.256835 || H -4.520241 0.092379 -1.846194 || C -3.230613 1.026231 -0.376817 || H -2.591379 1.444135 -1.155062 || H -3.320413 1.759764 0.435260 || H 4.963970 -2.251630 -0.232184 ===================================================================== Pefloxacin Coordinates: Atom XYZ F 1.457300 -3.087073 -0.782522 || O -5.640740 -1.060164 0.632165 || O -5.679278 1.187156 0.735874 || O -3.392624 -2.246081 0.177695 || N -1.602693 1.463227 0.008399 || N 2.755577 -0.612936 -0.853663 || N 4.939193 0.508911 0.680706 || C -2.933205 1.325096 0.241843 || C -3.586207 0.121505 0.307223 || C -2.849083 -1.108549 0.125764 || C -1.417722 -0.950337 -0.115639 || C -0.609039 -2.087697 -0.301161 || C 0.733375 -1.956919 -0.529369 || C 1.397848 -0.697280 -0.568737 || C 0.579455 0.432237 -0.395511 || C -0.805181 0.323656 -0.181228 || C -1.046395 2.830929 -0.091769 || C -0.890122 3.309220 -1.538605 || C -5.058363 0.147869 0.578152 || C 3.735792 -1.476191 -0.160250 || C 4.312363 -0.762489 1.067616 || C 3.957503 1.386414 0.032139 || C 3.368706 0.676596 -1.193342 || C 5.563882 1.168252 1.829381 || H -4.912831 -1.746038 0.470815 || H -3.496899 2.240846 0.386040 || H -1.075481 -3.066188 -0.289177 || H 1.043621 1.407625 -0.401315 || H -0.094990 2.854514 0.444795 || H -1.735536 3.479732 0.451372 || H -0.224616 2.656196 -2.107920 || H -0.473218 4.320464 -1.547274 || H -1.859907 3.332269 -2.041629 || H 4.542203 -1.695500 -0.867977 || H 3.265386 -2.411074 0.131543 || H 3.509080 -0.609925 1.814845 || H 5.078835 -1.396193 1.525696 || H 4.468473 2.302026 -0.284087 || H 3.148253 1.675087 0.731867 || H 2.640954 1.304371 -1.710065 || H 4.184714 0.461055 -1.892274 || H 6.056170 2.085755 1.495494 || H 6.319186 0.504942 2.259015 || H 4.835868 1.428110 2.619927 ===================================================================== Sparfloxacin Coordinates: Atom XYZ F 0.798566 1.683061 0.622632 || F 1.523636 -2.780055 -0.849193 || O -6.026870 0.783641 0.741482 || O -5.920210 -1.431405 0.330894 || O -3.513492 -2.386678 -0.538066 || N -2.008258 1.350767 0.317169 || N -1.086768 -3.335058 -0.706713 || N 2.595190 -0.249051 -0.002234 || N 5.349818 0.293508 0.192065 || C -3.326884 1.069916 0.441252 || C -3.892012 -0.164683 0.243212 || C -3.051182 -1.278395 -0.192842 || C -1.603328 -1.001388 -0.190231 || C -1.089696 0.302228 0.084050 || C 0.290208 0.500293 0.149247 || C 1.232055 -0.512019 -0.137108 || C 0.689189 -1.755724 -0.471414 || C -0.678063 -2.056125 -0.462015 || C 3.200637 0.829017 -0.803750 || C 4.420742 1.405866 -0.079832 || C 4.747155 -0.740123 1.053506 || C 3.541452 -1.329006 0.310576 || C 5.782413 -1.820986 1.365007 || C 5.119382 2.467211 -0.929887 || C -1.598405 2.755329 0.361913 || C -1.120863 3.419461 -0.901372 || C -2.464266 3.787777 -0.313346 || C -5.355240 -0.202905 0.456803 || H -3.964354 1.907028 0.695519 || H -2.090953 -3.440952 -0.863776 || H -0.417712 -3.977341 -1.103014 || H 2.458582 1.609376 -0.967977 || H 3.520353 0.432109 -1.781022 || H 4.059477 1.864637 0.857821 || H 4.373570 -0.305503 1.998209 || H 3.896516 -1.835920 -0.598155 || H 3.038671 -2.058296 0.947052 || H 5.354720 -2.594997 2.009356 || H 6.139499 -2.287337 0.442236 || H 6.644339 -1.391106 1.886125 || H 5.449921 2.040979 -1.881529 || H 5.998864 2.860640 -0.409457 || H 4.447752 3.307105 -1.132340 || H -1.112497 3.037123 1.287607 || H -1.131391 2.823307 -1.806271 || H -0.293008 4.112798 -0.817469 || H -2.575181 4.739209 0.192868 || H -3.345895 3.455679 -0.847841 || H 6.191423 0.657694 0.638273 || H -6.867583 -1.283390 0.513708 ===================================================================== Moxifloxacin Coordinates: Atom XYZ F 0.914537 -3.259849 -0.582591 || N -2.251278 1.251889 0.142786 || N 2.212661 -0.751304 -0.178439 || N 5.369825 0.956562 -1.114597 || O -6.284455 -1.364331 0.227672 || O -6.364697 0.855098 0.587494 || O -3.989402 -2.472635 -0.195652 || O 0.578921 1.404346 0.536162 || C -3.594376 1.072116 0.268221 || C -4.228128 -0.141161 0.205947 || C -3.461120 -1.335352 -0.057733 || C -2.012689 -1.149336 -0.129879 || C -1.189993 -2.274560 -0.303091 || C 0.170323 -2.137333 -0.345651 || C 0.839357 -0.896128 -0.154237 || C -0.003899 0.216129 0.114796 || C -1.411894 0.124196 0.027908 || C -5.716857 -0.154508 0.361358 || C -1.763271 2.622644 -0.031025 || C -1.205886 3.034842 -1.364426 || C -2.548780 3.562984 -0.910986 || C 0.996085 1.338338 1.921902 || C 2.870796 0.462713 -0.715576 || C 4.286009 -0.028984 -1.113885 || C 5.726728 1.496060 0.207916 || C 6.137872 0.343044 1.126640 || C 4.982653 -0.661368 1.256543 || C 4.541856 -1.184268 -0.123460 || C 3.178819 -1.880221 -0.103759 || H -5.536907 -2.021001 0.040409 || H -4.183663 1.970790 0.402528 || H -1.654562 -3.245100 -0.431979 || H -1.295892 3.038056 0.852273 || H -1.215404 2.292893 -2.154249 || H -0.343550 3.689973 -1.360991 || H -2.626409 4.592087 -0.581094 || H -3.427157 3.184733 -1.419769 || H 0.133400 1.155240 2.570880 || H 1.435469 2.310998 2.146324 || H 1.739042 0.546402 2.061819 || H 2.931844 1.254975 0.036075 || H 2.308404 0.855238 -1.568188 || H 4.235765 -0.446459 -2.125350 || H 4.905716 2.060203 0.686802 || H 6.558387 2.191518 0.063649 || H 6.415323 0.734370 2.110973 || H 7.019796 -0.151725 0.703959 || H 4.133759 -0.168968 1.749404 || H 5.268368 -1.506273 1.892372 || H 5.309386 -1.855077 -0.520241 || H 3.081621 -2.547969 -0.964726 || H 3.004499 -2.462924 0.804011 || H 5.168898 1.707740 -1.770352 ===================================================================== Norfloxacin Coordinates: Atom XYZ F -1.944564 -2.763191 -0.032765 || N 1.611693 1.481239 -0.191706 || N -3.001365 -0.180453 -0.147958 || N -5.744386 0.533636 0.117821 || O 5.450143 -1.398354 0.003821 || O 5.708752 0.831850 -0.142700 || O 3.056695 -2.370058 0.069378 || C 2.943386 1.221625 -0.168264 || C 3.485455 -0.035424 -0.085164 || C 2.619904 -1.189568 -0.009613 || C 0.259918 -1.958630 0.020863 || C -1.084448 -1.704089 -0.010919 || C -1.622446 -0.388903 -0.072132 || C -0.693218 0.660059 -0.124394 || C 0.693330 0.422738 -0.120430 || C 1.186658 -0.899954 -0.030751 || C 4.978638 -0.144287 -0.078858 || C 1.171520 2.894160 -0.236852 || C 0.825863 3.459650 1.143975 || C -3.471510 1.160425 -0.524181 || C -4.931928 1.086997 -0.972688 || C -5.306655 -0.834998 0.430655 || C -3.856020 -0.792647 0.899744 || H 4.647243 -2.013909 0.044468 || H 0.632489 -2.976024 0.055102 || H -1.065800 1.673953 -0.144744 || H 1.698552 3.428520 1.801074 || H 0.507803 4.501369 1.043386 || H 0.018588 2.897480 1.619126 || H 1.994973 3.454536 -0.682757 || H 0.325640 2.964921 -0.924510 || H 3.605599 2.079296 -0.224134 || H -3.789446 -0.190792 1.819023 || H -3.498013 -1.797842 1.108473 || H -5.931317 -1.228876 1.237137 || H -5.382159 -1.515107 -0.434950 || H -5.285454 2.096470 -1.200982 || H -4.985253 0.481739 -1.894335 || H -3.385088 1.867487 0.317462 || H -2.857580 1.520378 -1.353774 || H -6.726705 0.533746 -0.147221 ===================================================================== Method RwB97XD basis 6-311+G(2d,2p) results ===================================================================== Cinoxacin Coordinates: Atom XYZ N -0.774788 1.430053 -0.300746 || N -2.001997 0.971320 -0.244717 || O -3.943783 -1.964931 0.122976 || O -4.582449 0.140903 -0.160442 || O -1.413519 -2.494984 0.215148 || O 3.710596 -1.670532 0.183191 || O 3.995990 0.589360 -0.109816 || C -3.709423 -0.669801 -0.045738 || C -2.239891 -0.295665 -0.080464 || C -1.185389 -1.288183 0.059226 || C 0.156852 -0.750306 0.001934 || C 1.261241 -1.626051 0.126246 || C 2.495333 -1.073568 0.066482 || C 4.678792 -0.665831 -0.075412 || C 2.676655 0.305774 -0.107674 || C 1.643143 1.181615 -0.227625 || C 0.340054 0.627589 -0.174546 || C -0.689361 2.888755 -0.422580 || C -0.473403 3.568044 0.920768 || H 5.145672 -0.843234 -1.046320 || H 5.413042 -0.651184 0.726891 || H 1.085887 -2.681787 0.266306 || H 1.826934 2.235597 -0.350403 || H 0.096544 3.134472 -1.135089 || H -1.636268 3.192073 -0.858415 || H 0.454208 3.245659 1.392945 || H -0.429494 4.647898 0.784462 || H -1.299294 3.339047 1.592825 || H -3.082052 -2.440902 0.192871 ===================================================================== Nalidixic Acid Coordinates: Atom XYZ C -1.048205 3.255324 0.924216 || C -0.739951 2.635289 -0.428602 || N -0.137485 1.302354 -0.300282 || C 1.199544 1.173846 -0.250219 || C 1.859593 -0.004112 -0.078095 || C 1.116979 -1.230595 0.071748 || C -0.337834 -1.074403 0.022274 || C -1.191573 -2.171738 0.155696 || C -2.548827 -1.982627 0.111390 || C -3.050511 -0.683905 -0.068435 || N -2.255274 0.367540 -0.193594 || C -0.935682 0.177505 -0.154289 || C -4.526718 -0.434031 -0.153363 || O 1.647076 -2.337414 0.230941 || C 3.354445 0.043166 -0.054756 || O 3.955485 -1.125681 0.114450 || O 3.966331 1.073424 -0.180172 || H -1.492850 4.240430 0.786708 || H -0.034530 3.246674 -0.988143 || H -1.644437 2.532164 -1.019698 || H 1.776468 2.082903 -0.359085 || H -0.749716 -3.149029 0.294017 || H -3.233562 -2.812361 0.213836 || H -5.081263 -1.098527 0.507517 || H -4.873888 -0.615437 -1.172672 || H -4.747661 0.599958 0.098809 || H 3.264807 -1.825497 0.194503 || H -1.752302 2.635477 1.477096 || H -0.140453 3.369045 1.517094 ===================================================================== Oxolinic Acid Coordinates: Atom XYZ N 0.741854 1.503103 -0.301688 || C 1.989103 1.006749 -0.242981 || C 2.286218 -0.308503 -0.074316 || C 1.225648 -1.271909 0.061263 || C -0.130093 -0.725097 0.001040 || C -1.213367 -1.623040 0.123941 || C -2.465733 -1.107275 0.064381 || C -2.682510 0.260155 -0.108955 || C -1.667753 1.161185 -0.227609 || C -0.350853 0.649529 -0.174211 || O -3.666603 -1.739057 0.186023 || C -4.656575 -0.761676 -0.091864 || O -4.011177 0.513402 -0.107695 || C 0.570540 2.953834 -0.415235 || C 0.299113 3.622068 0.924628 || O 4.613053 0.127367 -0.157280 || C 3.732473 -0.687902 -0.040840 || O 3.974176 -1.979026 0.126858 || O 1.429678 -2.485055 0.217913 || H 2.799605 1.716789 -0.338959 || H -1.008561 -2.673629 0.263920 || H -1.885032 2.208886 -0.350515 || H -5.097343 -0.949277 -1.073814 || H -5.409060 -0.771023 0.693375 || H 1.487018 3.344662 -0.851347 || H -0.221027 3.157856 -1.134207 || H 1.133125 3.460790 1.606925 || H -0.601997 3.229204 1.393259 || H 0.172116 4.694939 0.784268 || H 3.107897 -2.450676 0.196926 ===================================================================== Pipemidic Acid Coordinates: Atom XYZ N -0.808468 0.462397 -0.412778 || C -1.626056 -0.594913 -0.344171 || N -1.226911 -1.877337 -0.162258 || C 0.064703 -2.072858 -0.032992 || C 1.016663 -1.051580 -0.075993 || C 0.487257 0.222984 -0.278732 || N 1.344754 1.305187 -0.347713 || C 2.671398 1.103185 -0.190007 || C 3.270944 -0.099260 0.015478 || C 2.453996 -1.320603 0.086527 || C 4.744988 -0.037641 0.145303 || O 5.335580 -1.219817 0.325880 || O 5.378169 0.993287 0.093087 || N -2.952583 -0.371958 -0.462222 || C -3.942124 -1.437104 -0.406569 || C -4.961307 -1.140801 0.683431 || N -5.552169 0.170181 0.452065 || C -4.542016 1.217273 0.475616 || C -3.516876 0.957904 -0.619670 || O 2.877269 -2.448011 0.262195 || C 0.818234 2.661337 -0.523488 || C 0.320954 3.265167 0.780112 || H 3.291231 1.988493 -0.239167 || H 1.623062 3.259391 -0.946926 || H 0.016118 2.611159 -1.255162 || H -0.047131 4.275766 0.604190 || H -0.492118 2.668566 1.190005 || H 1.122754 3.316423 1.516791 || H 0.405217 -3.090993 0.116798 || H -4.452328 -1.490079 -1.372703 || H -3.436391 -2.377854 -0.223181 || H -4.457329 -1.208929 1.659680 || H -5.746021 -1.896220 0.654199 || H -2.717493 1.689167 -0.582543 || H -4.008184 1.019634 -1.595158 || H -5.021466 2.179884 0.297761 || H -4.013815 1.271929 1.440509 || H -6.270664 0.358304 1.135153 || H 6.279492 -1.036157 0.391725 ===================================================================== Piromidic Acid Coordinates: Atom XYZ O -5.040703 -1.305607 0.060424 || O -5.172921 0.895785 -0.182008 || O -2.678599 -2.394811 0.168134 || N 1.076336 0.505487 -0.139818 || N 1.472363 -1.852181 0.113566 || N -1.076782 1.345346 -0.260247 || N 3.196548 -0.345053 -0.047045 || C 1.877126 -0.561254 -0.025414 || C 0.177742 -2.047132 0.133336 || C -0.766558 -1.018155 0.013893 || C -2.197229 -1.260966 0.042176 || C -3.009554 -0.065965 -0.086267 || C -2.413739 1.144103 -0.225573 || C -0.227608 0.266414 -0.127356 || C -4.505391 -0.101682 -0.075750 || C -0.541220 2.707232 -0.359595 || C -0.282499 3.321886 1.006164 || C 4.195069 -1.402181 0.095176 || C 5.488534 -0.623248 0.325708 || C 5.263921 0.673322 -0.454893 || C 3.785806 0.978024 -0.217819 || H 0.438376 2.724266 1.562036 || H 0.121152 4.327232 0.889375 || H -1.203769 3.387835 1.585252 || H -1.266141 3.292714 -0.922148 || H 0.376375 2.655588 -0.938174 || H -3.034814 2.025206 -0.320275 || H -0.175511 -3.065499 0.248081 || H 3.934986 -2.068118 0.914104 || H 4.240846 -2.001904 -0.817059 || H 5.607426 -0.406753 1.388473 || H 6.365612 -1.175456 -0.004014 || H 5.909789 1.486953 -0.132490 || H 5.440453 0.504474 -1.518177 || H 3.632169 1.577502 0.683439 || H 3.315570 1.502635 -1.047605 || H -4.310387 -1.967187 0.128879 ===================================================================== Rosoxacin Coordinates: Atom XYZ O 5.227546 -1.338396 0.140752 || O 5.383776 0.831884 -0.292651 || O 2.842376 -2.368901 0.373869 || N 1.308098 1.343212 -0.368961 || N -6.060336 0.078757 -0.087423 || C 2.632995 1.120786 -0.328840 || C 3.210727 -0.086260 -0.088304 || C 2.385063 -1.241542 0.151097 || C 0.938538 -0.991502 0.109867 || C 0.051348 -2.051176 0.320165 || C -1.306192 -1.856347 0.285607 || C -1.825089 -0.575634 0.043817 || C -0.960624 0.482582 -0.164026 || C 0.426314 0.290416 -0.138970 || C 4.705250 -0.143527 -0.091695 || C 0.830988 2.712326 -0.584100 || C 0.449676 3.415709 0.709792 || C -3.289302 -0.351231 0.005866 || C -3.871334 0.761339 0.605626 || C -5.245124 0.927823 0.532046 || C -5.501370 -0.985643 -0.656990 || C -4.139975 -1.244873 -0.637015 || H 1.636880 3.248319 -1.080287 || H 0.000766 2.686408 -1.287750 || H -0.355551 2.896263 1.227669 || H 1.305555 3.468535 1.381957 || H 0.119066 4.431375 0.495462 || H -1.377085 1.457471 -0.364406 || H -1.980258 -2.681583 0.468491 || H 0.477580 -3.025516 0.513575 || H 3.274824 1.973781 -0.506478 || H 4.491289 -1.980776 0.277452 || H -3.269232 1.478270 1.147363 || H -5.713826 1.785864 0.999632 || H -6.175921 -1.667019 -1.162005 || H -3.749333 -2.121347 -1.135396 ===================================================================== Ciprofloxacin Coordinates: Atom XYZ F -2.069337 -2.780593 -0.526518 || O 2.911265 -2.557180 -0.274652 || C 0.635607 0.244648 0.057216 || O 5.334234 -1.660004 0.019344 || C -1.680604 -0.483714 -0.080830 || C 3.392674 -0.280394 0.118536 || C 2.881622 0.968521 0.279670 || C 1.084840 -1.067712 -0.115967 || C 2.509047 -1.397529 -0.108986 || C 0.138655 -2.083705 -0.296974 || N -3.049565 -0.237924 -0.099334 || C -3.479741 1.146268 -0.227926 || C -4.955666 1.195781 -0.590417 || N -5.728121 0.502889 0.427098 || C -5.328184 -0.893816 0.511438 || C -3.858881 -0.970270 0.881523 || N 1.570227 1.266912 0.225621 || C -0.736574 0.518995 0.087334 || O 5.610293 0.511587 0.379934 || C 4.879000 -0.427291 0.187264 || C 1.133499 2.625705 0.435714 || C 0.520883 3.383920 -0.706506 || C 1.890127 3.745850 -0.208200 || C -1.189496 -1.792981 -0.290525 || H 0.480968 -3.095256 -0.462272 || H -1.068937 1.527625 0.260280 || H 0.727424 2.799230 1.424154 || H 0.461382 2.870433 -1.655159 || H -0.308143 4.040114 -0.485164 || H 2.727292 3.494471 -0.842592 || H 2.014991 4.650732 0.366747 || H 3.559206 1.790871 0.458816 || H -3.542835 -2.007275 0.914181 || H -3.715370 -0.529779 1.877367 || H -5.478596 -1.432362 -0.435503 || H -5.915073 -1.388651 1.284868 || H -5.081208 0.752032 -1.589371 || H -5.274489 2.237059 -0.637264 || H -2.901465 1.622377 -1.019440 || H -3.323665 1.704566 0.706780 || H 4.563098 -2.260614 -0.125088 || H -6.715524 0.577736 0.232436 ===================================================================== Enoxacin Coordinates: Atom XYZ F -1.920630 -2.845983 -0.079700 || O 3.074629 -2.367788 0.087932 || O 5.511537 1.115596 -0.128495 || O 5.514828 -1.102724 0.054612 || N 1.458497 1.384205 -0.211922 || N -0.689315 0.521525 -0.141199 || N -2.894925 -0.193989 -0.133999 || N -5.579380 0.657690 0.126392 || C 2.788604 1.200805 -0.168738 || C 3.419149 -0.004639 -0.070948 || C 2.632164 -1.236360 0.003432 || C 1.175214 -0.991097 -0.033922 || C 0.274789 -2.061646 0.004157 || C -1.059901 -1.813685 -0.033899 || C -1.551139 -0.483374 -0.083232 || C 0.619663 0.278373 -0.132274 || C 0.900069 2.738191 -0.261013 || C 0.502367 3.255757 1.112142 || C 4.896424 0.074742 -0.053572 || C -3.805670 -0.847130 0.811141 || C -5.236658 -0.742949 0.315844 || C -4.703816 1.268759 -0.860483 || C -3.262288 1.195989 -0.386212 || H 3.392617 2.096757 -0.219622 || H 0.658081 -3.072350 0.037196 || H 1.659247 3.375388 -0.710880 || H 0.040800 2.718339 -0.925957 || H 1.362048 3.284818 1.781867 || H 0.101463 4.265349 1.024151 || H -0.263288 2.619178 1.551498 || H -3.535021 -1.889129 0.930317 || H -3.728042 -0.351491 1.786749 || H -5.329023 -1.328527 -0.611036 || H -5.901803 -1.176726 1.062185 || H -4.773011 0.777183 -1.842794 || H -4.979071 2.315835 -0.985936 || H -2.599776 1.599199 -1.146611 || H -3.138690 1.797385 0.522277 || H -6.545022 0.751003 -0.151737 || H 6.458240 -0.905455 0.053799 ===================================================================== Nadifloxacin Coordinates: Atom XYZ F -1.470997 -2.997083 0.346638 || O 5.978061 0.833394 -0.217232 || O 5.841139 -1.369565 0.011285 || O 3.472172 -2.440341 0.152635 || O -6.591196 0.650221 -0.352232 || N 1.896027 1.303983 -0.204123 || N -2.612787 -0.450449 0.002696 || C 3.219640 1.100015 -0.198521 || C 3.814268 -0.119727 -0.087525 || C 3.002384 -1.299674 0.042810 || C 1.554122 -1.065062 0.035877 || C 0.692021 -2.154430 0.158528 || C -0.654935 -1.944659 0.168642 || C -1.226506 -0.669125 0.024453 || C -0.372503 0.425446 -0.112372 || C 1.020094 0.225182 -0.083669 || C 1.389655 2.687576 -0.223657 || C 0.077034 2.718799 -0.992577 || C -0.946632 1.795541 -0.350033 || C 1.285009 3.235699 1.196168 || C 5.307512 -0.162525 -0.106098 || C -3.485040 -1.378047 -0.705236 || C -4.762476 -0.651296 -1.111381 || C -5.454828 -0.061671 0.105353 || C -4.494834 0.829029 0.887854 || C -3.212506 0.076699 1.221268 || H -7.069993 0.992511 0.402551 || H -5.771946 -0.889072 0.755467 || H -3.738706 -2.250214 -0.090173 || H -5.439287 -1.340339 -1.617009 || H -4.524961 0.155996 -1.807104 || H -4.967603 1.177255 1.809546 || H -4.258065 1.705033 0.279776 || H -3.429178 -0.739683 1.927028 || H -2.502728 0.737954 1.714720 || H -1.296086 2.232069 0.589352 || H -1.833798 1.691871 -0.973898 || H -0.295778 3.741915 -1.024094 || H 2.129694 3.267630 -0.773602 || H 3.846011 1.978336 -0.287845 || H 5.108671 -2.027593 0.088201 || H 1.107270 -3.145159 0.272985 || H -2.964602 -1.743509 -1.588565 || H 0.263787 2.408079 -2.021987 || H 0.629839 2.620008 1.811986 || H 2.265157 3.258885 1.670984 || H 0.888311 4.250745 1.176964 ===================================================================== Fleroxacin Coordinates: Atom XYZ F -1.812754 -2.680426 0.585001 || F -0.807071 1.647632 -0.891364 || F 2.305105 3.222963 1.475855 || N 1.982693 1.170318 -0.546536 || N -2.723185 -0.217534 -0.145012 || N -5.520827 0.200909 -0.157191 || C 5.215018 -0.634612 -0.123318 || C 3.733371 -0.427678 -0.145626 || C 2.795469 -1.471079 0.161559 || C 1.382639 -1.087991 0.066304 || C 0.996399 0.211440 -0.294603 || C 3.279898 0.813453 -0.455277 || C 1.701289 2.599320 -0.724450 || C 1.269260 3.272452 0.559219 || C -0.382839 0.456391 -0.417142 || C -1.365868 -0.477949 -0.115685 || C -0.900597 -1.754154 0.265219 || C 0.420118 -2.063860 0.335369 || C -3.581122 -0.996759 -1.029612 || C -4.967732 -1.116099 -0.426094 || C -4.653330 0.941571 0.742145 || C -3.262609 1.099815 0.146864 || C -6.869258 0.111312 0.363962 || O 5.610645 -1.853285 0.214170 || O 5.990088 0.246018 -0.395875 || O 3.130058 -2.619104 0.477376 || H 4.006316 1.591066 -0.645627 || H 0.953467 2.750695 -1.494305 || H 2.625327 3.058511 -1.066331 || H 1.034930 4.319540 0.364387 || H 0.404790 2.785447 1.008922 || H 0.748961 -3.050216 0.628311 || H -3.156817 -1.985068 -1.177584 || H -3.652643 -0.502860 -2.007080 || H -5.622180 -1.634985 -1.127738 || H -4.905686 -1.722491 0.493238 || H -4.569509 0.441460 1.722334 || H -5.083747 1.930608 0.906249 || H -3.324276 1.721604 -0.752737 || H -2.618567 1.599126 0.868193 || H -7.503845 -0.419345 -0.345700 || H -7.279652 1.111412 0.503976 || H -6.914980 -0.418602 1.329285 || H 4.812853 -2.405747 0.389575 ===================================================================== Lomefloxacin Coordinates: Atom XYZ F -1.801365 -2.557188 -0.211501 || F -0.744944 1.997030 -0.002505 || O 6.038993 0.420848 0.009907 || O 5.627200 -1.759641 0.020642 || O 3.139468 -2.534521 -0.041973 || N 2.046588 1.406193 -0.127708 || N -2.679060 0.022155 -0.224636 || N -5.431814 0.511905 -0.332259 || C 3.334287 1.020675 -0.079458 || C 3.772547 -0.264858 -0.044837 || C 2.819881 -1.338622 -0.059534 || C 1.414043 -0.923905 -0.092473 || C 0.438318 -1.924154 -0.101994 || C -0.877355 -1.590204 -0.144914 || C -1.324742 -0.252370 -0.147262 || C -0.331467 0.717793 -0.100900 || C 1.046397 0.431430 -0.113421 || C -3.555590 -0.451259 0.841290 || C -4.956027 -0.712694 0.302330 || C -5.901121 -1.131114 1.414357 || C -4.570418 0.924946 -1.429282 || C -3.178114 1.215600 -0.891370 || C 1.799216 2.860577 -0.144261 || C 1.596548 3.435606 1.247646 || C 5.249943 -0.490020 -0.002547 || H 4.819478 -2.326630 0.002655 || H 4.071097 1.812690 -0.075149 || H 0.753888 -2.957169 -0.106508 || H -3.618190 0.304833 1.636182 || H -3.150684 -1.364032 1.269179 || H -4.869724 -1.530748 -0.429566 || H -6.902490 -1.312623 1.021286 || H -5.970710 -0.349685 2.171743 || H -5.557607 -2.051107 1.887838 || H -4.490589 0.158106 -2.213992 || H -4.976526 1.832178 -1.876792 || H -2.511613 1.469284 -1.713274 || H -3.230323 2.069460 -0.207601 || H 0.957784 3.070781 -0.792772 || H 2.675573 3.306125 -0.609692 || H 1.433771 4.510785 1.179041 || H 2.477269 3.261468 1.865892 || H 0.733183 2.991060 1.738136 || H -6.380176 0.386824 -0.657152 ===================================================================== Sweidan Coordinates: Atom XYZ S -1.694988 5.606244 0.183695 || Cl -4.933194 -4.506843 -0.343787 || Cl 7.865447 -0.831430 0.802709 || F -5.348928 -1.635556 -0.713087 || O -2.706242 0.967983 1.461200 || O 0.487840 1.719298 -1.895401 || O 1.888999 1.099152 0.542131 || O 2.711156 -0.137149 -1.144948 || N -0.075636 -2.961562 -0.129468 || N -2.237848 3.058153 0.722494 || N -0.602356 3.441616 -0.907964 || C -1.415076 -2.616705 -0.177839 || C -1.772346 -1.258204 -0.280524 || C -0.765692 -0.215126 -0.288625 || C 0.573422 -0.672778 -0.367479 || C 0.853857 -2.006667 -0.283902 || C -2.395171 -3.619793 -0.177999 || C -3.713954 -3.284900 -0.328835 || C -4.071038 -1.941949 -0.506641 || C -3.131092 -0.959054 -0.487234 || C -1.095332 1.161991 -0.253824 || C -2.070108 1.660855 0.680757 || C -1.502610 3.958332 -0.008648 || C -0.335807 2.075742 -1.062144 || C -3.215230 3.538759 1.712059 || C -2.588574 3.759479 3.078850 || C 0.224523 4.335637 -1.731463 || C 1.547330 4.653485 -1.052938 || C 0.330303 -4.345097 -0.028906 || C 1.482394 -4.705167 0.859144 || C 0.085446 -5.090321 1.249664 || C 1.765718 0.232779 -0.279213 || C 3.909170 0.659442 -1.150694 || C 4.887559 0.225509 -0.076579 || C 5.332712 -1.224764 -0.224294 || C 6.280698 -1.691658 0.861417 || H 1.876047 -2.351782 -0.290272 || H -2.126390 -4.657421 -0.074917 || H -3.444748 0.058239 -0.646472 || H -3.638260 4.458443 1.323872 || H -3.987147 2.778501 1.769475 || H -3.349658 4.104226 3.779154 || H -1.806871 4.515845 3.026215 || H -2.167362 2.830924 3.461470 || H -0.348849 5.237648 -1.910788 || H 0.391767 3.819313 -2.670948 || H 2.153579 5.286269 -1.701350 || H 2.097381 3.736083 -0.846559 || H 1.379913 5.182243 -0.115541 || H 0.220618 -4.888025 -0.958522 || H 2.158170 -5.468382 0.504361 || H 1.948182 -3.915722 1.430922 || H -0.369109 -4.538115 2.059418 || H -0.214651 -6.124861 1.173361 || H 4.324149 0.511225 -2.145836 || H 3.632075 1.704024 -1.029212 || H 4.435475 0.385876 0.903814 || H 5.755873 0.884484 -0.135235 || H 5.795519 -1.380910 -1.201302 || H 4.458558 -1.882138 -0.184804 || H 6.513079 -2.747577 0.759236 || H 5.874749 -1.508354 1.853511 ===================================================================== Hashimoto Coordinates: Atom XYZ F 1.437155 -3.281849 -0.062857 || O -6.045390 0.522829 -0.049367 || O -5.887581 -1.687711 -0.162491 || O -3.512719 -2.748053 -0.157677 || O 5.938755 -1.315138 0.765190 || N -1.967406 1.018396 0.082771 || N 2.554585 -0.697832 -0.049274 || C -3.289018 0.806259 0.045424 || C -3.873177 -0.420538 -0.043499 || C -3.051473 -1.600306 -0.087302 || C -1.606320 -1.355681 -0.051410 || C -0.732224 -2.441039 -0.102687 || C 0.612462 -2.221002 -0.069103 || C 1.173047 -0.931897 -0.021545 || C 0.305109 0.160510 0.026978 || C -1.083666 -0.058439 0.033578 || C -1.470611 2.386516 0.307372 || C -0.172692 2.575519 -0.479036 || C 0.860546 1.556970 -0.014282 || C -1.368499 2.660907 1.805413 || C -5.365308 -0.472454 -0.084847 || C 3.414795 -1.536309 -0.875081 || C 4.665219 -0.744203 -1.241031 || C 5.400132 -0.242740 0.002400 || C 4.444900 0.509118 0.920672 || C 3.190767 -0.306203 1.206546 || C 0.341264 4.013323 -0.403159 || C 1.492302 4.297650 -1.363021 || H -3.923150 1.682290 0.091507 || H -1.135608 -3.442361 -0.144256 || H -2.224165 3.049208 -0.118720 || H -0.412819 2.360908 -1.525580 || H 1.241705 1.853348 0.968043 || H 1.727792 1.548760 -0.673919 || H -0.647507 1.998910 2.284479 || H -1.070356 3.691584 1.989274 || H -2.335892 2.501519 2.280352 || H 2.872454 -1.814079 -1.777234 || H 3.701447 -2.458502 -0.360449 || H 4.385816 0.115286 -1.854848 || H 5.332909 -1.367639 -1.841255 || H 6.206910 0.432242 -0.302123 || H 4.162326 1.448117 0.439616 || H 4.957871 0.746073 1.852911 || H 3.450792 -1.194821 1.794838 || H 2.489337 0.278838 1.797725 || H -0.484405 4.695500 -0.622552 || H 0.661300 4.234583 0.617889 || H 2.377695 3.710653 -1.117056 || H 1.212894 4.065814 -2.392178 || H 1.775786 5.348928 -1.323717 || H -5.148407 -2.343376 -0.177024 || H 6.510771 -1.840278 0.205977 ===================================================================== Ofloxacin Coordinates: Atom XYZ F -1.662523 -2.758227 -0.225300 || O 3.344771 -2.541104 -0.225218 || O 5.771616 -1.608830 -0.196503 || O 6.046433 0.581752 0.025083 || O -0.728320 1.816060 0.442071 || N 2.006237 1.280151 0.210983 || N -2.622429 -0.244810 0.064108 || N -5.425015 0.137617 0.052195 || C 5.315343 -0.373879 -0.053828 || C 3.316645 1.010567 0.141972 || H 3.993787 1.853119 0.203737 || C 3.827278 -0.242993 0.000254 || C 2.940990 -1.378407 -0.093433 || C 0.565392 -2.090969 -0.118438 || H 0.895739 -3.110373 -0.251777 || C -0.759981 -1.777270 -0.082884 || C -1.252054 -0.464089 0.081591 || C -0.297591 0.540771 0.220280 || C 1.075976 0.251161 0.127214 || C 1.510659 -1.067844 -0.022880 || C 1.525348 2.663570 0.266443 || H 2.263844 3.236211 0.828047 || C 0.232475 2.649024 1.063912 || H 0.420355 2.297228 2.082254 || H -0.207830 3.641636 1.103949 || C 1.357736 3.251380 -1.128879 || H 2.299702 3.212074 -1.673893 || H 1.042554 4.292337 -1.059909 || H 0.607193 2.699729 -1.693693 || C -6.782026 -0.083061 -0.402425 || H -7.204793 0.850885 -0.773058 || H -7.397743 -0.428808 0.428145 || H -6.840514 -0.832201 -1.209092 || C -3.444354 -0.822768 1.118018 || H -3.496175 -0.134975 1.972811 || H -3.003182 -1.755985 1.457472 || C -4.846045 -1.080389 0.595357 || H -4.799972 -1.876140 -0.167052 || H -5.476734 -1.433226 1.412762 || C -4.586888 0.664897 -1.011564 || H -5.036855 1.584908 -1.388135 || H -4.513416 -0.046449 -1.852165 || C -3.191158 0.970187 -0.492274 || H -2.563895 1.315052 -1.311826 || H -3.252855 1.769821 0.252971 || H 4.999485 -2.223862 -0.238946 ===================================================================== Pefloxacin Coordinates: Atom XYZ F 1.443558 -3.110227 -0.757817 || O -5.606912 -0.977191 0.643362 || O -5.591181 1.241323 0.697155 || O -3.359824 -2.210276 0.210069 || N -1.544888 1.443030 -0.009870 || N 2.756414 -0.683481 -0.870930 || N 4.805759 0.555331 0.727886 || C -2.865029 1.323188 0.216841 || C -3.531309 0.141474 0.299143 || C -2.815032 -1.099288 0.140856 || C -1.382871 -0.956823 -0.106283 || C -0.595122 -2.101093 -0.282380 || C 0.737481 -1.990512 -0.522454 || C 1.401945 -0.741297 -0.584320 || C 0.607724 0.387668 -0.419912 || C -0.770332 0.298201 -0.189331 || C -0.970983 2.784575 -0.130747 || C -0.792180 3.222600 -1.577047 || C -5.001240 0.198074 0.564659 || C 3.690151 -1.477509 -0.069581 || C 4.175885 -0.688796 1.139276 || C 3.879350 1.369288 -0.038902 || C 3.365597 0.584125 -1.241784 || C 5.338978 1.283756 1.859889 || H -4.931397 -1.685263 0.503698 || H -3.420596 2.242933 0.343518 || H -1.069007 -3.071783 -0.251946 || H 1.078830 1.353447 -0.455595 || H -0.029402 2.812826 0.415569 || H -1.645528 3.462552 0.387237 || H -0.147089 2.538308 -2.126574 || H -0.347005 4.216467 -1.612121 || H -1.755458 3.260289 -2.084503 || H 4.542230 -1.734103 -0.701829 || H 3.221745 -2.400153 0.251324 || H 3.323868 -0.501570 1.817887 || H 4.905451 -1.286261 1.687924 || H 4.399042 2.263465 -0.387103 || H 3.034204 1.701734 0.590503 || H 2.667612 1.174997 -1.831511 || H 4.216521 0.350901 -1.885429 || H 5.845833 2.184332 1.512971 || H 6.065525 0.665859 2.387135 || H 4.556851 1.582289 2.577370 ===================================================================== Sparfloxacin Coordinates: Atom XYZ F 0.789171 1.632438 0.704570 || F 1.505175 -2.753198 -0.843385 || O -5.987638 0.799071 0.759216 || O -5.883947 -1.388186 0.367555 || O -3.514320 -2.316815 -0.590026 || N -1.984588 1.343129 0.344284 || N -1.087271 -3.294110 -0.790899 || N 2.566685 -0.259998 0.035303 || N 5.295613 0.304211 0.188887 || C -3.295194 1.075177 0.467924 || C -3.867595 -0.138737 0.260665 || C -3.045129 -1.246716 -0.212938 || C -1.594311 -0.985790 -0.205498 || C -1.083080 0.295594 0.109315 || C 0.286957 0.480896 0.208475 || C 1.211556 -0.525153 -0.096648 || C 0.678593 -1.748828 -0.470205 || C -0.684953 -2.033874 -0.494332 || C 3.148171 0.782747 -0.799280 || C 4.366621 1.385812 -0.115465 || C 4.719962 -0.709546 1.065029 || C 3.508562 -1.316663 0.365039 || C 5.757359 -1.773526 1.378711 || C 5.038629 2.418817 -1.002868 || C -1.567336 2.730989 0.351416 || C -1.009175 3.317562 -0.905926 || C -2.373890 3.726774 -0.428574 || C -5.329236 -0.178837 0.480148 || H -3.924806 1.912554 0.730571 || H -2.075758 -3.426190 -0.948160 || H -0.409960 -3.943307 -1.140556 || H 2.408361 1.557877 -0.981065 || H 3.456625 0.363815 -1.767832 || H 4.007548 1.873668 0.804001 || H 4.360577 -0.263087 2.005448 || H 3.851694 -1.852991 -0.527797 || H 3.025192 -2.028941 1.030738 || H 5.346049 -2.533816 2.043305 || H 6.098908 -2.255080 0.461932 || H 6.624985 -1.333952 1.873390 || H 5.379014 1.959451 -1.931524 || H 5.905454 2.855256 -0.504256 || H 4.349810 3.229344 -1.243282 || H -1.137013 3.059774 1.285201 || H -0.965921 2.668787 -1.769172 || H -0.184919 4.007506 -0.808602 || H -2.502888 4.703566 0.012847 || H -3.223971 3.370541 -0.991828 || H 6.139435 0.679029 0.601703 || H -6.822418 -1.262353 0.547357 ===================================================================== Moxifloxacin Coordinates: Atom XYZ F 0.900871 -3.228733 -0.720753 || N -2.209759 1.242116 0.113043 || N 2.203423 -0.777662 -0.281209 || N 5.391405 0.885707 -1.004550 || O -6.241462 -1.307503 0.377068 || O -6.264220 0.880509 0.745094 || O -3.959083 -2.438136 -0.153422 || O 0.606193 1.388577 0.384134 || C -3.533873 1.069610 0.297846 || C -4.173502 -0.127811 0.269720 || C -3.430091 -1.324677 -0.031280 || C -1.984928 -1.142160 -0.159075 || C -1.179053 -2.264061 -0.364404 || C 0.170904 -2.131905 -0.445768 || C 0.837270 -0.899287 -0.254385 || C 0.016503 0.210607 0.008806 || C -1.387545 0.118348 -0.028358 || C -5.651903 -0.125861 0.489159 || C -1.729383 2.592885 -0.112183 || C -1.175615 2.940748 -1.453735 || C -2.511072 3.486337 -1.031760 || C 0.971091 1.405421 1.757279 || C 2.892241 0.388994 -0.830380 || C 4.334490 -0.105552 -1.050062 || C 5.617533 1.503743 0.294382 || C 5.929427 0.428967 1.325694 || C 4.784701 -0.577294 1.400543 || C 4.491476 -1.186670 0.027652 || C 3.139765 -1.882499 -0.039561 || H -5.551147 -1.979626 0.159094 || H -4.112838 1.968420 0.453182 || H -1.646607 -3.230073 -0.487110 || H -1.264593 3.048161 0.748965 || H -1.178269 2.160719 -2.201440 || H -0.317058 3.594072 -1.478395 || H -2.588759 4.527388 -0.755967 || H -3.388027 3.082700 -1.516478 || H 0.088138 1.305773 2.393872 || H 1.446747 2.366525 1.938862 || H 1.673200 0.600529 1.986649 || H 2.878929 1.233916 -0.142564 || H 2.421334 0.718087 -1.758677 || H 4.389379 -0.591318 -2.026279 || H 4.758555 2.095063 0.649161 || H 6.457813 2.191049 0.196423 || H 6.095714 0.889676 2.300241 || H 6.852937 -0.079425 1.038778 || H 3.888996 -0.072616 1.775741 || H 5.012897 -1.373372 2.110961 || H 5.295026 -1.871065 -0.244096 || H 3.129797 -2.612139 -0.849757 || H 2.886183 -2.400924 0.885494 || H 5.266293 1.581066 -1.724653 ===================================================================== Norfloxacin Coordinates: Atom XYZ F -1.923220 -2.753708 -0.070850 || N 1.594452 1.470348 -0.208696 || N -2.982229 -0.208074 -0.186842 || N -5.682596 0.549431 0.181783 || O 5.442642 -1.342870 0.047299 || O 5.659751 0.861525 -0.083770 || O 3.040913 -2.340215 0.062913 || C 2.913720 1.218311 -0.160172 || C 3.462242 -0.022610 -0.072101 || C 2.608674 -1.181782 -0.016097 || C 0.261336 -1.955164 -0.011963 || C -1.075045 -1.712244 -0.054563 || C -1.606423 -0.403716 -0.122856 || C -0.693932 0.640202 -0.171736 || C 0.688788 0.412821 -0.149775 || C 1.175538 -0.895267 -0.055418 || C 4.953737 -0.114747 -0.038176 || C 1.146763 2.864524 -0.245865 || C 0.737522 3.393442 1.121171 || C -3.452824 1.104381 -0.602559 || C -4.928864 1.036410 -0.961033 || C -5.242762 -0.785838 0.556584 || C -3.772212 -0.743342 0.928142 || H 4.686450 -1.978632 0.070718 || H 0.637768 -2.967309 0.030678 || H -1.072998 1.646725 -0.204732 || H 1.578570 3.354004 1.812733 || H 0.414499 4.430394 1.033891 || H -0.079789 2.814868 1.549091 || H 1.974745 3.448336 -0.641510 || H 0.337258 2.950579 -0.969055 || H 3.574777 2.074233 -0.196620 || H -3.642171 -0.103962 1.811628 || H -3.427491 -1.742568 1.171128 || H -5.816284 -1.122174 1.420042 || H -5.376508 -1.518202 -0.252945 || H -5.276351 2.036542 -1.219899 || H -5.040330 0.393016 -1.846427 || H -3.315322 1.853590 0.191351 || H -2.887751 1.418344 -1.479873 || H -6.671477 0.553850 -0.019304 ===================================================================== Reference Magnesium Compound Geometries ===================================================================== Das 2010 Mg 0.000000 0.000000 0.000000 || O 0.021535795 0.955990432 1.857067708 || O 0.219433528 1.814293515 -0.878271338 || O 0.230059483 2.765860807 3.139617738 || O 0.436997319 4.024950706 -0.94051594 || O 2.053618573 -0.106863669 0.160798556 || H 2.60245686 0.620923138 -0.0103741 || H 2.553340273 -0.697688829 0.414964015 || C -0.09294183 2.210583313 2.067558205 || C -0.667760922 3.069205633 0.961679105 || H -0.651872471 4.014073358 1.256303556 || H -1.61444302 2.814474105 0.82577839 || C 0.054959252 2.968199852 -0.374505024 || O -0.021535795 -0.955990432 -1.857067708 || O -0.219433528 -1.814293515 0.878271338 || O -0.230059483 -2.765860807 -3.139617738 || O -0.436997319 -4.024950706 0.94051594 || O -2.053618573 0.106863669 -0.160798556 || H -2.60245686 -0.620923138 0.0103741 || H -2.553340273 0.697688829 -0.414964015 || C 0.09294183 -2.210583313 -2.067558205 || C 0.667760922 -3.069205633 -0.961679105 || H 0.651872471 -4.014073358 -1.256303556 || H 1.61444302 -2.814474105 -0.82577839 || C -0.054959252 -2.968199852 0.374505024 ===================================================================== Janczak 2002 Mg 8.598839625 6.397109404 6.700529813 || O 8.2501623 5.329784071 5.011156141 || H 8.026021709 4.517141133 5.002684442 || H 8.348483423 5.612625719 4.234388963 || N 10.38435224 7.285964258 6.279281873 || N 9.63998421 9.433989736 5.400562177 || N 7.731968975 8.22016974 6.327921112 || N 5.495468451 7.762555936 7.13097977 || N 6.986148201 5.961054193 7.886421637 || N 7.784152461 3.967960052 9.054931871 || N 9.607210464 5.007014869 7.829310699 || N 11.88503617 5.552514091 7.118272221 || C 11.61233418 6.69603231 6.516051259 || C 12.66773368 7.617028074 6.03258015 || C 14.04381478 7.535901392 6.07625322 || H 14.47322515 6.78950878 6.428266928 || C 14.76711359 8.618002039 5.57189499 || H 15.69555596 8.579200039 5.559187441 || C 14.12450005 9.752921307 5.086671115 || H 14.63578934 10.45819734 4.761679206 || C 12.73312865 9.861056546 5.076008459 || H 12.31134119 10.63263412 4.773364308 || C 11.99980226 8.768775522 5.535525109 || C 10.57435484 8.526470756 5.718981216 || C 8.34108553 9.278811849 5.697363776 || C 7.340317891 10.32243431 5.422909935 || C 7.430340872 11.57476675 4.821419292 || H 8.242686735 11.89937543 4.504606954 || C 6.265559718 12.32280124 4.709972628 || H 6.297613517 13.15962266 4.305960214 || C 5.043305192 11.83996745 5.195196503 || H 4.276115836 12.35553063 5.096165261 || C 4.959200142 10.60122226 5.823708945 || H 4.151683206 10.2939655 6.166812763 || C 6.122407014 9.832096065 5.925077208 || C 6.413482125 8.510430494 6.508894134 || C 5.777008258 6.611307954 7.774390718 || C 4.75410291 5.842305216 8.487035897 || C 3.387844741 6.064483192 8.647267863 || H 2.97797533 6.821578257 8.294962028 || C 2.658185971 5.113386895 9.352609854 || H 1.740039978 5.221967613 9.454708435 || C 3.294754544 3.985992523 9.915831787 || H 2.785491479 3.361012732 10.37929216 || C 4.669581121 3.788384948 9.792553957 || H 5.084296036 3.056134412 10.18794861 || C 5.405524354 4.721727291 9.057414956 || C 6.818979545 4.838045075 8.670638068 || C 9.076911711 4.069546444 8.66917743 || C 10.13780052 3.156783054 9.13643546 || C 10.18351348 2.027668286 9.985796337 || H 9.410554618 1.702071434 10.38659535 || C 11.41306982 1.415578166 10.20664477 || H 11.45908005 0.665404378 10.75467607 || C 12.58443473 1.912578407 9.615524657 || H 13.39640769 1.498303185 9.800879592 || C 12.5636626 3.004425513 8.762658249 || H 13.34064709 3.316143981 8.359230091 || C 11.33124518 3.619275912 8.53275386 || C 10.96214801 4.800413096 7.741526368 ===================================================================== Guzei 2005 Mg -0.077093252 10.30639408 1.367585164 || O -0.436062875 9.215829536 3.045411016 || H -0.588292279 9.72172896 3.686575107 || N 1.545194015 9.370686784 0.575721462 || N 0.465712052 7.719038208 -0.846017675 || N -1.163199765 9.332276352 -0.050285832 || N -3.270837505 10.50428074 0.242508752 || N -1.543288244 11.71542486 1.450710722 || N -0.460579612 13.3950304 2.815848695 || N 1.161093561 11.75966979 2.061482277 || N 3.28731763 10.62048445 1.710270871 || C 2.83128084 9.610630432 0.962298727 || C 3.700322488 8.578410848 0.405760087 || C 5.077820716 8.369584512 0.479175822 || H 5.638098723 8.95108928 0.97966589 || C 5.59622528 7.284854464 -0.202880043 || H 6.530551601 7.11565408 -0.164988051 || C 4.778309906 6.429857696 -0.948878646 || H 5.16529324 5.6886336 -1.400424891 || C 3.409973396 6.644518528 -1.039661545 || H 2.854487011 6.07273792 -1.555939943 || C 2.881677081 7.728762368 -0.345764432 || C 1.523090978 8.26432048 -0.233667287 || C -0.768639746 8.235148 -0.764944599 || C -1.930282615 7.664096704 -1.450947547 || C -2.106773805 6.570128704 -2.293254965 || H -1.370267652 6.0289792 -2.55455183 || C -3.391123555 6.29396256 -2.73769646 || H -3.537751661 5.5427712 -3.299761016 || C -4.480131097 7.103255776 -2.374564865 || H -5.350577499 6.88713632 -2.689542053 || C -4.302357346 8.207434144 -1.564623525 || H -5.033834822 8.7638992 -1.328587988 || C -3.018939182 8.477522688 -1.107551365 || C -2.503738166 9.525787136 -0.241561452 || C -2.820645888 11.50270886 1.002558969 || C -3.694499378 12.54635434 1.505417287 || C -5.063752642 12.74083754 1.354638733 || H -5.590196066 12.1552 0.824150838 || C -5.6278822 13.82240723 2.009065021 || H -6.561348386 13.97848 1.929333953 || C -4.851416325 14.68542643 2.781903785 || H -5.266889644 15.41765568 3.221608782 || C -3.480738943 14.49580531 2.92320934 || H -2.956168802 15.09189632 3.444224238 || C -2.901001393 13.40597008 2.276677218 || C -1.532741272 12.84901882 2.207997981 || C 0.790995916 12.88815856 2.731381128 || C 1.966872994 13.49591856 3.370808502 || C 2.177621194 14.59936762 4.19259109 || H 1.455878182 15.16482752 4.442836124 || C 3.465936588 14.8534113 4.636243169 || H 3.6212177 15.59025952 5.214885472 || C 4.544382789 14.04654912 4.250218495 || H 5.420201425 14.25318752 4.556512102 || C 4.345935969 12.9516087 3.425278241 || H 5.073560825 12.40316608 3.156087211 || C 3.052626952 12.67860291 3.003729825 || C 2.520563019 11.59679011 2.195367317 || C -0.428616985 7.803395296 3.275289104 || H -0.101853035 7.34417184 2.474031346 || H -1.338577385 7.4997584 3.478169148 || H 0.160081115 7.59943104 4.031550122 ==================================================================== Ballem 2004 C -0.74896559 1.24050629 5.259575505 || C 0.318068117 1.3554265 6.195120587 || C 0.29746154 0.5504861 7.315154724 || H 0.985242117 0.6452828 7.964687191 || C -0.697869875 -0.3924916 7.519293499 || H -0.694444722 -0.9346622 8.29982411 || C -1.690828405 -0.5338551 6.577198509 || H -2.362018866 -1.1957689 6.707105003 || C -1.737896045 0.26260349 5.448431163 || C 1.469646121 2.3266769 5.949499066 || H 1.638639428 2.3333293 4.962646377 || C 2.762401978 1.8709875 6.61431465 || H 2.680022068 1.9657842 7.586975874 || H 3.507215459 2.4214736 6.293369196 || H 2.931183285 0.931336 6.390526153 || C 1.139460522 3.7436381 6.345768454 || H 0.380396036 4.0646164 5.814134317 || H 1.918587228 4.3190707 6.183112424 || H 0.906183546 3.7719108 7.297688304 || C -2.830622706 0.0199572 4.419004077 || H -2.771569037 0.748395 3.736722074 || C -2.613503872 -1.297218 3.703972538 || H -1.699217187 -1.3321431 3.351369199 || H -3.252453571 -1.3770468 2.963833021 || H -2.74893764 -2.0372975 4.332763632 || C -4.233009529 0.083155 5.053253427 || H -4.352839881 -0.6768817 5.660211497 || H -4.912460997 0.0482299 4.346955098 || H -4.327482646 0.9213574 5.555412981 || C -2.364701116 3.5108041 5.292325041 || H -3.112439536 2.877163 5.269400366 || H -2.709719767 4.4271722 5.220276062 || H -1.876922411 3.4110181 6.137263074 || C -1.426084951 3.23123699 4.130808159 || C -1.334262843 4.24123762 3.159238587 || H -2.014080441 4.9044819 3.188713169 || C -0.363004767 4.40239201 2.13854471 || C -0.329917981 5.7742832 1.487920592 || H -1.018033723 6.3447265 1.892923189 || H -0.50401854 5.6844758 0.526175881 || H 0.552918904 6.1800796 1.623285342 || C 1.590806764 3.82513 0.913712058 || C 2.76363265 4.32406 1.506478663 || C 3.836467205 4.6467014 0.684465305 || H 4.628923509 5.0009417 1.072001483 || C 3.777231115 4.4620973 -0.684465305 || H 4.519588909 4.6965944 -1.231382559 || C 2.645067992 3.9398839 -1.247757327 || H 2.618528736 3.8001835 -2.187669014 || C 1.521231168 3.608927 -0.475959925 || C 2.911924095 4.4970224 3.015140628 || H 2.079620504 4.1377928 3.438701295 || C 4.069814361 3.6787772 3.539133206 || H 3.946901302 2.7391257 3.286961778 || H 4.106785599 3.7536167 4.516161034 || H 4.907248331 4.0130603 3.153780331 || C 3.030011667 5.9721921 3.422326527 || H 3.853746409 6.3513789 3.047890164 || H 3.053817942 6.0420423 4.400446007 || H 2.256477449 6.469459 3.078456398 || C 0.280299505 3.0534516 -1.153875324 || H -0.396082709 2.843901 -0.446485343 || C 0.575952598 1.7745277 -1.921306121 || H -0.262423515 1.3953409 -2.259717994 || H 1.010427475 1.1275818 -1.325264563 || H 1.172262772 1.9740997 -2.674545452 || C -0.333940299 4.0878998 -2.113436733 || H -0.536387352 4.9111343 -1.620010388 || H -1.159606968 3.7270071 -2.498789608 || H 0.303063465 4.2858087 -2.831743225 || C 2.085634323 -0.8365393 3.111205934 || H 1.445431692 -1.4036564 3.611182186 || H 2.486457045 -0.1796148 3.735630423 || C 3.193734197 -1.712993 2.442023745 || H 3.908262528 -1.9275329 3.093739515 || H 2.80925821 -2.5595109 2.101428569 || C 3.736658297 -0.8964109 1.320897958 || H 3.735959258 -1.3986671 0.466135064 || H 4.653818636 -0.5737695 1.511936919 || C 2.715907857 0.2594436 1.305614841 || H 3.098979732 1.0394375 1.780483115 || H 2.543122435 0.5288658 0.367886456 || C -2.856847948 1.9075757 1.063268274 || H -2.638766374 2.8671844 1.180074952 || H -3.532610285 1.6497952 1.741183672 || C -3.368675893 1.6481321 -0.315487198 || H -4.351842498 1.7678753 -0.359153246 || H -2.939325084 2.2518374 -0.974844526 || C -2.989673009 0.2278447 -0.561108719 || H -2.75109443 0.0914705 -1.514120221 || H -3.741503964 -0.3775237 -0.334045269 || C -1.813278347 -0.0515561 0.315487198 || H -1.964010778 -0.8747906 0.846029684 || H -0.995235713 -0.1729624 -0.231430055 || N -0.741561668 2.0905167 4.099150274 || N 0.472463363 3.45841645 1.753191835 || C 1.396240442 -0.1347111 1.967155471 || O -1.669429502 1.09565028 1.190663969 || Mg 0.07104284 1.50310978 2.289956732 || H 0.9040447 -0.8635106 1.3576519 ===================================================================== Calculated Magnesium Compound Benchmark Geometries ===================================================================== Method RB3LYP basis 3-21G results ===================================================================== Das 2010 Coordinates: Atom XYZ Mg 0.000000 0.000000 0.000000 || O 0.084138 0.949723 1.755064 || O 0.247383 1.806540 -0.813293 || O -0.417679 2.604226 3.267746 || O -0.064147 4.068366 -1.065330 || O 2.048997 -0.113255 0.087719 || H 2.450614 0.566797 -0.511923 || H 2.359392 0.063972 1.012655 || C -0.213977 2.125852 2.129139 || C -0.425080 3.313807 1.078795 || H 0.152366 4.174141 1.412035 || H -1.485411 3.580127 1.088526 || C -0.021370 2.988205 -0.434157 || O -0.084138 -0.949723 -1.755064 || O -0.247383 -1.806540 0.813293 || O 0.417679 -2.604226 -3.267746 || O 0.064147 -4.068366 1.065330 || O -2.048997 0.113255 -0.087719 || H -2.450614 -0.566797 0.511923 || H -2.359392 -0.063972 -1.012655 || C 0.213977 -2.125852 -2.129139 || C 0.425080 -3.313807 -1.078795 || H -0.152366 -4.174141 -1.412035 || H 1.485411 -3.580127 -1.088526 || C 0.021370 -2.988205 0.434157 ===================================================================== Janczak 2002 Coordinates: Atom XYZ Mg 0.000000 0.000001 0.431844 || O 0.000001 -0.000007 2.460430 || H 0.810733 0.000025 3.023127 || H -0.810723 -0.000051 3.023139 || N 0.000064 -2.005230 0.052304 || N -2.399653 -2.399160 -0.010529 || N -2.012355 -0.000064 0.108505 || N -2.399807 2.399006 -0.010527 || N -0.000065 2.005231 0.052307 || N 2.399653 2.399160 -0.010522 || N 2.012356 0.000065 0.108514 || N 2.399807 -2.399005 -0.010524 || C 1.129156 -2.801783 -0.008649 || C 0.706701 -4.204249 -0.097631 || C 1.425333 -5.392442 -0.182334 || 1 2.508110 -5.378116 -0.187047 || C 0.704044 -6.586736 -0.261881 || H 1.233220 -7.530349 -0.327585 || C -0.703619 -6.586782 -0.261883 || H -1.232733 -7.530429 -0.327588 || C -1.424985 -5.392535 -0.182338 || H -2.507764 -5.378279 -0.187054 || C -0.706431 -4.204294 -0.097633 || C -1.128977 -2.801856 -0.008651 || C -2.806000 -1.130310 0.013208 || C -4.205683 -0.706916 -0.101504 || C -5.391863 -1.425450 -0.216553 || H -5.377092 -2.508206 -0.224214 || C -6.583713 -0.704225 -0.322602 || H -7.525604 -1.233220 -0.410594 || C -6.583758 0.703802 -0.322601 || H -7.525683 1.232737 -0.410591 || C -5.391954 1.425105 -0.216550 || H -5.377253 2.507861 -0.224209 || C -4.205729 0.706647 -0.101503 || C -2.806073 1.130130 0.013209 || C -1.129156 2.801784 -0.008649 || C -0.706701 4.204249 -0.097632 || C -1.425332 5.392443 -0.182338 || H -2.508110 5.378118 -0.187054 || C -0.704043 6.586737 -0.261884 || H -1.233219 7.530350 -0.327591 || C 0.703620 6.586782 -0.261882 || H 1.232735 7.530429 -0.327587 || C 1.424986 5.392535 -0.182334 || H 2.507764 5.378279 -0.187047 || C 0.706431 4.204295 -0.097630 || C 1.128976 2.801856 -0.008646 || C 2.806000 1.130310 0.013214 || C 4.205683 0.706917 -0.101502 || C 5.391862 1.425451 -0.216553 || H 5.377090 2.508207 -0.224214 || C 6.583712 0.704226 -0.322607 || H 7.525602 1.233222 -0.410602 || C 6.583757 -0.703801 -0.322607 || H 7.525682 -1.232736 -0.410601 || C 5.391954 -1.425104 -0.216553 || H 5.377253 -2.507860 -0.224214 || C 4.205728 -0.706646 -0.101502 || C 2.806073 -1.130130 0.013213 ===================================================================== Guzei 2005 Coordinates: Atom XYZ Mg -0.029693 0.004815 0.342883 || O -0.061190 -0.081222 2.379969 || H -0.811714 -0.552797 2.818224 || N 1.625663 1.143083 -0.002223 || N 3.306179 -0.611042 -0.142429 || N 1.106221 -1.646846 -0.045102 || N -0.649158 -3.331460 -0.098048 || N -1.690609 -1.135738 0.024629 || N -3.372446 0.619609 -0.069067 || N -1.172015 1.654940 -0.016393 || N 0.581081 3.338729 -0.096424 || C 1.635408 2.524225 -0.092127 || C 3.025711 2.971234 -0.228953 || C 3.590449 4.237081 -0.351523 || H 2.962381 5.119166 -0.344940 || C 4.978657 4.321926 -0.484158 || H 5.450818 5.292876 -0.579249 || C 5.779204 3.163824 -0.501922 || H 6.852889 3.264632 -0.610481 || C 5.211346 1.892460 -0.387200 || H 5.815036 0.993695 -0.408307 || C 3.829343 1.808476 -0.246363 || C 2.920558 0.664255 -0.117948 || C 2.487085 -1.663447 -0.124943 || C 2.932365 -3.058035 -0.219887 || C 4.196648 -3.630132 -0.322618 || H 5.080795 -3.005037 -0.337722 || C 4.277712 -5.022480 -0.407672 || H 5.247362 -5.500110 -0.487768 || C 3.117685 -5.820090 -0.395723 || H 3.215504 -6.897201 -0.466549 || C 1.847938 -5.244987 -0.298535 || H 0.947504 -5.846541 -0.295236 || C 1.767837 -3.858825 -0.207687 || C 0.626182 -2.943197 -0.105178 || C -1.703486 -2.517317 -0.068765 || C -3.097187 -2.962952 -0.170492 || C -3.667264 -4.227655 -0.281389 || H -3.041009 -5.110996 -0.294556 || C -5.058668 -4.309882 -0.376846 || H -5.534766 -5.279836 -0.462103 || C -5.857612 -3.150528 -0.369573 || H -6.934005 -3.249411 -0.449116 || C -5.284744 -1.880419 -0.266629 || H -5.887064 -0.980512 -0.268423 || C -3.899381 -1.798995 -0.162993 || C -2.986219 -0.656161 -0.055454 || C -2.554043 1.671526 -0.067202 || C -3.001481 3.067083 -0.148077 || C -4.267176 3.639104 -0.224545 || H -5.151546 3.014200 -0.224120 || C -4.349601 5.032078 -0.303480 || H -5.320582 5.509973 -0.363144 || C -3.189750 5.829326 -0.310666 || H -3.288571 6.906712 -0.375494 || C -1.918217 5.253558 -0.239052 || H -1.017746 5.854908 -0.249424 || C -1.837209 3.867541 -0.154943 || C -0.693533 2.950845 -0.078047 || C 1.121211 -0.016757 3.266691 || H 1.844082 0.596974 2.732677 || H 1.535507 -1.014411 3.436172 || H 0.857949 0.460697 4.214002 ===================================================================== Ballem 2004 Coordinates: Atom XYZ C 2.864944 -0.435319 -0.393790 || C 3.283965 -1.786431 -0.290225 || C 4.562031 -2.067404 0.205434 || H 4.883489 -3.100008 0.284509 || C 5.422291 -1.048863 0.606335 || H 6.411212 -1.284793 0.982461 || C 4.994485 0.273143 0.536399 || H 5.656356 1.067535 0.863164 || C 3.722484 0.598809 0.050061 || C 2.358493 -2.950843 -0.649983 || H 1.421716 -2.533501 -1.026449 || C 2.038166 -3.781977 0.618198 || H 2.953430 -4.217435 1.034006 || H 1.348350 -4.598127 0.372260 || H 1.576368 -3.150454 1.382472 || C 2.967416 -3.862413 -1.744315 || H 3.193562 -3.293140 -2.651766 || H 2.262197 -4.660899 -2.003346 || H 3.894195 -4.326974 -1.389955 || C 3.294487 2.065251 0.011944 || H 2.246181 2.093440 -0.286561 || C 3.399455 2.710981 1.415837 || H 2.787406 2.155122 2.133556 || H 3.051176 3.751506 1.381041 || H 4.435279 2.715094 1.771459 || C 4.128182 2.864769 -1.020378 || H 5.189225 2.851524 -0.747689 || H 3.795746 3.910119 -1.057506 || H 4.027182 2.430293 -2.020807 || C 2.516802 -0.236481 -3.179866 || H 3.262866 0.520371 -2.918635 || H 2.196448 -0.088230 -4.213031 || H 3.007094 -1.211479 -3.100796 || C 1.325445 -0.159815 -2.224486 || C 0.050391 -0.161330 -2.828302 || H 0.054921 -0.172285 -3.910960 || C -1.216557 -0.352169 -2.233000 || C -2.351173 -0.706684 -3.194493 || H -2.034773 -0.580541 -4.231685 || H -3.233748 -0.090217 -3.005046 || H -2.650054 -1.749793 -3.044964 || C -2.773443 -0.659857 -0.425121 || C -3.048008 -2.018324 -0.134498 || C -4.325823 -2.375071 0.312475 || H -4.538197 -3.415701 0.530795 || C -5.323090 -1.420076 0.485124 || H -6.310143 -1.714940 0.822579 || C -5.035628 -0.080371 0.242365 || H -5.804548 0.667369 0.400421 || C -3.768858 0.321773 -0.197880 || C -1.974084 -3.101889 -0.244431 || H -1.059035 -2.633567 -0.615659 || C -1.679172 -3.692708 1.157670 || H -1.323121 -2.908946 1.833896 || H -0.908517 -4.468317 1.089152 || H -2.583399 -4.137855 1.586705 || C -2.385067 -4.223684 -1.230028 || H -3.288931 -4.734839 -0.880840 || H -1.582094 -4.965467 -1.313163 || H -2.584237 -3.814904 -2.226402 || C -3.492401 1.811409 -0.406946 || H -2.423781 1.921108 -0.597644 || C -3.831347 2.619166 0.871811 || H -3.584659 3.678853 0.727082 || H -3.266519 2.234101 1.726758 || H -4.898937 2.553301 1.106824 || C -4.282056 2.373042 -1.615573 || H -4.038479 1.826306 -2.531764 || H -4.044611 3.433567 -1.769689 || H -5.360018 2.284802 -1.439814 || C 0.797694 -0.826355 3.134853 || H 1.875254 -0.857189 2.936167 || H 0.355696 -1.751666 2.737345 || C 0.477186 -0.735050 4.665701 || H 0.403357 -1.722749 5.134597 || H 1.274415 -0.178861 5.171618 || C -0.874755 0.058808 4.759537 || H -0.734348 0.972537 5.347947 || H -1.660970 -0.534413 5.239698 || C -1.242847 0.429847 3.279164 || H -1.924812 -0.331257 2.875505 || H -1.755803 1.398758 3.221163 || C -0.046356 3.048311 -1.540409 || H -0.725070 2.480215 -2.173466 || H 0.977991 2.945914 -1.904473 || C -0.440120 4.518917 -1.336148 || H -0.012065 5.164394 -2.106867 || H -1.530012 4.623785 -1.341142 || C 0.116281 4.827292 0.077489 || H -0.348885 5.705905 0.530708 || H 1.200051 4.975810 0.030121 || C -0.208839 3.543567 0.856363 || H 0.493077 3.313596 1.655552 || H -1.230563 3.545219 1.237934 || N 1.541255 -0.130867 -0.898526 || N -1.461491 -0.277300 -0.914056 || C 0.103045 0.410828 2.490904 || O -0.104308 2.446075 -0.165655 || Mg 0.005157 0.437477 0.349900 || H 0.678617 1.290051 2.850387 ===================================================================== Method RB3LYP basis 6-31++G results ===================================================================== Das 2010 Coordinates: Atom XYZ Mg 0.000000 0.000000 0.000000 || O -0.235316 0.989232 1.753839 || O -0.066784 1.850477 -0.824301 || O -0.520927 2.668167 3.297816 || O -0.220039 4.130322 -1.074757 || O 2.093751 0.155259 0.197317 || H 2.684281 0.461834 -0.511414 || H 2.572483 -0.059782 1.015696 || C -0.371776 2.192230 2.138090 || C -0.375945 3.401176 1.111849 || H 0.425856 4.087551 1.395788 || H -1.320836 3.938491 1.227450 || C -0.198555 3.048822 -0.423949 || O 0.235316 -0.989232 -1.753839 || O 0.066784 -1.850477 0.824301 || O 0.520927 -2.668167 -3.297816 || O 0.220039 -4.130322 1.074757 || O -2.093751 -0.155259 -0.197317 || H -2.684281 -0.461834 0.511414 || H -2.572483 0.059782 -1.015696 || C 0.371776 -2.192230 -2.138090 || C 0.375945 -3.401176 -1.111849 || H -0.425856 -4.087551 -1.395788 || H 1.320836 -3.938491 -1.227450 || C 0.198555 -3.048822 0.423949 ===================================================================== Janczak 2002 Coordinates: Atom XYZ Mg 0.000000 -0.000001 0.421722 || O 0.000011 -0.000009 2.527720 || H 0.000046 -0.806500 3.071569 || H -0.000032 0.806483 3.071570 || N -2.015829 -0.000010 0.066069 || N -2.404224 2.403925 -0.009040 || N -0.000014 2.019535 0.108944 || N 2.404194 2.403950 -0.009026 || N 2.015829 0.000011 0.066075 || N 2.404223 -2.403924 -0.009039 || N 0.000012 -2.019535 0.108937 || N -2.404196 -2.403949 -0.009034 || C -2.813150 -1.128136 0.002314 || C -4.214398 -0.709486 -0.087779 || C -5.409439 -1.428693 -0.173701 || H -5.402392 -2.513368 -0.178224 || C -6.606922 -0.705778 -0.254907 || H -7.551354 -1.237317 -0.321634 || C -6.606930 0.705703 -0.254912 || H -7.551368 1.237231 -0.321643 || C -5.409454 1.428632 -0.173712 || H -5.402420 2.513307 -0.178240 || C -4.214406 0.709439 -0.087785 || C -2.813163 1.128106 0.002308 || C -1.129594 2.814783 0.012349 || C -0.709680 4.212148 -0.113214 || C -1.428846 5.404537 -0.236249 || H -2.513494 5.396965 -0.243208 || C -0.705994 6.598749 -0.351546 || H -1.237344 7.540885 -0.446205 || C 0.705922 6.598756 -0.351541 || H 1.237262 7.540898 -0.446195 || C 1.428785 5.404552 -0.236237 || H 2.513434 5.396991 -0.243187 || C 0.709632 4.212155 -0.113209 || C 1.129560 2.814795 0.012356 || C 2.813150 1.128138 0.002320 || C 4.214397 0.709487 -0.087778 || C 5.409438 1.428694 -0.173704 || H 5.402392 2.513369 -0.178226 || C 6.606921 0.705778 -0.254913 || H 7.551353 1.237318 -0.321643 || C 6.606928 -0.705702 -0.254918 || H 7.551366 -1.237231 -0.321652 || C 5.409453 -1.428631 -0.173714 || H 5.402418 -2.513306 -0.178244 || C 4.214405 -0.709438 -0.087784 || C 2.813162 -1.128105 0.002311 || C 1.129593 -2.814782 0.012347 || C 0.709679 -4.212147 -0.113215 || C 1.428846 -5.404536 -0.236245 || H 2.513494 -5.396962 -0.243201 || C 0.705996 -6.598749 -0.351542 || H 1.237346 -7.540885 -0.446197 || C -0.705920 -6.598757 -0.351540 || H -1.237260 -7.540899 -0.446193 || C -1.428785 -5.404553 -0.236241 || H -2.513433 -5.396994 -0.243193 || C -0.709633 -4.212155 -0.113213 || C -1.129561 -2.814794 0.012349 ===================================================================== Guzei 2005 Coordinates: Atom XYZ Mg -0.022715 0.000001 0.366495 || O -0.106224 0.000010 2.461974 || H -0.984599 0.000030 2.883034 || N 1.991929 -0.000066 0.000486 || N 2.375538 -2.404095 -0.127101 || N -0.026572 -2.015305 -0.015919 || N -2.431145 -2.403714 -0.076243 || N -2.046255 0.000066 0.045362 || N -2.430985 2.403871 -0.076250 || N -0.026437 2.015305 -0.015933 || N 2.375697 2.403938 -0.127109 || C 2.785730 1.129111 -0.112004 || C 4.180720 0.709472 -0.262593 || C 5.370779 1.428656 -0.407222 || H 5.363049 2.513310 -0.414320 || C 6.562718 0.705776 -0.543552 || H 7.503066 1.237066 -0.654914 || C 6.562671 -0.706212 -0.543550 || H 7.502985 -1.237565 -0.654909 || C 5.370684 -1.429013 -0.407217 || H 5.362883 -2.513666 -0.414311 || C 4.180673 -0.709750 -0.262591 || C 2.785655 -1.129295 -0.111999 || C 1.099957 -2.812740 -0.098075 || C 0.680457 -4.213669 -0.190824 || C 1.398402 -5.408254 -0.292130 || H 2.482974 -5.401358 -0.308739 || C 0.674326 -6.605126 -0.372626 || H 1.204856 -7.549261 -0.450804 || C -0.737060 -6.604794 -0.357549 || H -1.269581 -7.548676 -0.424393 || C -1.458699 -5.407581 -0.261633 || H -2.543373 -5.400178 -0.255271 || C -0.738234 -4.213326 -0.175642 || C -1.155239 -2.812248 -0.074006 || C -2.841797 -1.129145 -0.051719 || C -4.239393 -0.709480 -0.176453 || C -5.431723 -1.428618 -0.300224 || H -5.424115 -2.513271 -0.307694 || C -6.625867 -0.705742 -0.416201 || H -7.567953 -1.237071 -0.511567 || C -6.625820 0.706175 -0.416203 || H -7.567872 1.237567 -0.511571 || C -5.431628 1.428974 -0.300229 || H -5.423949 2.513626 -0.307702 || C -4.239346 0.709757 -0.176455 || C -2.841722 1.129329 -0.051722 || C -1.155053 2.812322 -0.074015 || C -0.737956 4.213373 -0.175647 || C -1.458343 5.407675 -0.261634 || H -2.543018 5.400343 -0.255272 || C -0.736626 6.604842 -0.357545 || H -1.269086 7.548758 -0.424387 || C 0.674760 6.605081 -0.372622 || H 1.205351 7.549181 -0.450797 || C 1.398758 5.408162 -0.292130 || H 2.483329 5.401196 -0.308740 || C 0.680734 4.213623 -0.190828 || C 1.100142 2.812666 -0.098085 || C 0.999570 -0.000012 3.432935 || H 1.911294 -0.000050 2.838350 || H 0.955147 -0.900984 4.050610 || H 0.955205 0.900982 4.050584 ===================================================================== Ballem 2004 Coordinates: Atom XYZ C 2.909277 -0.392791 -0.423906 || C 3.341809 -1.744827 -0.303968 || C 4.624139 -2.005006 0.206505 || H 4.957663 -3.034139 0.303296 || C 5.477401 -0.972505 0.599021 || H 6.466477 -1.195437 0.988358 || C 5.042118 0.348520 0.492135 || H 5.704308 1.152387 0.800994 || C 3.767376 0.661785 -0.009587 || C 2.450414 -2.934171 -0.672225 || H 1.513447 -2.541895 -1.079485 || C 2.099616 -3.771202 0.582097 || H 3.001637 -4.208223 1.028033 || H 1.425313 -4.594175 0.314832 || H 1.611402 -3.157929 1.345529 || C 3.088543 -3.846000 -1.748932 || H 3.360245 -3.285747 -2.650253 || H 2.384989 -4.636231 -2.039192 || H 3.997229 -4.331203 -1.371993 || C 3.359934 2.132535 -0.106211 || H 2.315936 2.159288 -0.428953 || C 3.445157 2.843202 1.265628 || H 2.850058 2.317750 2.020131 || H 3.077635 3.874989 1.186044 || H 4.478969 2.891640 1.628092 || C 4.200769 2.896444 -1.159004 || H 5.263588 2.898033 -0.887693 || H 3.871678 3.941658 -1.230524 || H 4.110663 2.441824 -2.152129 || C 2.496659 -0.245752 -3.227237 || H 3.336457 0.377817 -2.909512 || H 2.178196 0.067023 -4.225177 || H 2.872518 -1.272195 -3.305169 ||C 1.335313 -0.163238 -2.243753 ||C 0.042525 -0.195063 -2.823236 || H 0.040370 -0.208261 -3.907269 || C -1.229790 -0.404794 -2.232809 || C -2.346938 -0.779857 -3.199585 || H -2.027747 -0.641426 -4.235051 || H -3.250834 -0.190235 -3.026196 || H -2.631249 -1.830533 -3.070793 || C -2.785665 -0.734378 -0.418478 || C -2.999850 -2.092170 -0.051994 || C -4.274992 -2.484587 0.388647 || H -4.446807 -3.522250 0.659271 || C -5.324348 -1.570519 0.490791 || H -6.304535 -1.894738 0.827938 || C -5.095019 -0.231562 0.172535 || H -5.905594 0.484412 0.274570 || C -3.838886 0.210924 -0.275452 || C -1.885214 -3.140746 -0.092069 || H -0.960185 -2.632047 -0.382818 || C -1.660913 -3.764186 1.307048 || H -1.432989 -2.993442 2.050716 || H -0.824875 -4.472191 1.280174 || H -2.549553 -4.309248 1.647628 || C -2.157743 -4.252899 -1.133936 || H -3.070796 -4.809773 -0.888739 || H -1.324452 -4.966337 -1.153276 || H -2.275384 -3.842797 -2.143073 || C -3.654458 1.701262 -0.569112 || H -2.609046 1.850632 -0.853233 || C -3.924106 2.553229 0.695762 || H -3.707694 3.611870 0.500397 || H -3.308125 2.217311 1.536339 || H -4.973959 2.482886 1.004708 || C -4.544585 2.194751 -1.735869 || H -4.346395 1.642122 -2.660483 || H -4.363359 3.259783 -1.931795 || H -5.608745 2.076578 -1.498011 || C 0.832709 -0.785341 3.191285 || H 1.909083 -0.822059 2.978059 || H 0.403035 -1.734357 2.833595 || C 0.541577 -0.641933 4.717298 || H 0.491534 -1.614088 5.226303 || 1 1.349577 -0.071722 5.195656 || C -0.807363 0.140884 4.813307 || H -0.680085 1.057259 5.405432 || H -1.588720 -0.451403 5.308564 ||C -1.194747 0.495416 3.339009 || H -1.922333 -0.243215 2.968840 || H -1.684463 1.478018 3.275787 || C -0.163258 3.157755 -1.450319 || H -0.788667 2.537334 -2.091837 || H 0.863361 3.150860 -1.830813 || C -0.684821 4.575052 -1.208026 || H -0.333850 5.277508 -1.970511 || H -1.780882 4.587553 -1.211728 || C -0.144722 4.909427 0.201458 || H -0.712124 5.707524 0.690161 || H 0.903001 5.227312 0.142181 || C -0.264956 3.581034 0.956820 || H 0.527316 3.401300 1.682776 || H -1.237916 3.454805 1.436209 || N 1.576029 -0.109170 -0.919572 || N -1.482851 -0.323354 -0.911502 || C 0.122396 0.419650 2.514333 || O -0.151728 2.524716 -0.099038 || Mg 0.004617 0.448536 0.360456 || H 0.719700 1.317283 2.791611 ===================================================================== Method RB3LYP basis 6-31+G results ===================================================================== Das 2010 Coordinates: Atom XYZ Mg 0.000000 0.000000 0.000000 || O -0.235085 0.989871 1.753390 || O -0.066617 1.850880 -0.823166 || O -0.521355 2.667991 3.298178 || O -0.220037 4.130665 -1.074322 || O 2.094957 0.154835 0.197546 || H 2.685672 0.462064 -0.510857 || H 2.573630 -0.060087 1.016080 || C -0.371983 2.192624 2.138225 || C -0.376564 3.402058 1.112484 || H 0.424920 4.088794 1.396658 || H -1.321793 3.938934 1.227920 || C -0.198636 3.049325 -0.423210 || O 0.235085 -0.989871 -1.753390 || O 0.066617 -1.850880 0.823166 || O 0.521355 -2.667991 -3.298178 || O 0.220037 -4.130665 1.074322 || O -2.094957 -0.154835 -0.197546 || H -2.685672 -0.462064 0.510857 || H -2.573630 0.060087 -1.016080 || C 0.371983 -2.192624 -2.138225 || C 0.376564 -3.402058 -1.112484 || H -0.424920 -4.088794 -1.396658 || H 1.321793 -3.938934 -1.227920 || C 0.198636 -3.049325 0.423210 ===================================================================== Janczak 2002 Coordinates: Atom XYZ Mg -0.000002 0.000000 0.421735 || O 0.000019 -0.000015 2.529002 || H -0.000124 0.806536 3.072999 || H 0.000161 -0.806578 3.072981 || N 2.015746 0.000268 0.064862 || N 2.404481 -2.403591 -0.009949 || N 0.000267 -2.019489 0.108136 || N -2.403846 -2.404228 -0.009953 || N -2.015747 -0.000267 0.064864 || N -2.404482 2.403592 -0.009940 || N -0.000268 2.019491 0.108150 || N 2.403845 2.404229 -0.009944 || C 2.812983 1.128503 0.001244 || C 4.214269 0.710029 -0.088629 || C 5.409248 1.429425 -0.173825 || H 5.402244 2.514074 -0.178226 || C 6.606896 0.706630 -0.254353 || H 7.551286 1.238271 -0.320467 || C 6.607082 -0.704875 -0.254358 || H 7.551614 -1.236265 -0.320477 || C 5.409627 -1.427989 -0.173834 || H 5.402910 -2.512640 -0.178243 || C 4.214457 -0.708910 -0.088633 || C 2.813281 -1.127756 0.001241 || C 1.129942 -2.814629 0.011669 || C 0.710220 -4.212072 -0.113313 || C 1.429567 -5.404445 -0.235333 || H 2.514189 -5.396930 -0.242156 || C 0.706843 -6.598903 -0.349386 || H 1.238301 -7.541048 -0.443086 || C -0.705091 -6.599091 -0.349390 || H -1.236298 -7.541376 -0.443095 || C -1.428134 -5.404825 -0.235340 || H -2.512757 -5.397597 -0.242170 || C -0.709105 -4.212260 -0.113316 || C -1.129198 -2.814928 0.011667 || C -2.812985 -1.128502 0.001240 || C -4.214270 -0.710027 -0.088633 || C -5.409249 -1.429423 -0.173831 || H -5.402246 -2.514072 -0.178238 || C -6.606897 -0.706627 -0.254353 || H -7.551288 -1.238268 -0.320469 || C -6.607083 0.704877 -0.254351 || H -7.551615 1.236268 -0.320466 || C -5.409628 1.427991 -0.173825 || H -5.402911 2.512642 -0.178229 || C -4.214458 0.708912 -0.088629 || C -2.813283 1.127757 0.001247 || C -1.129944 2.814630 0.011679 || C -0.710221 4.212073 -0.113309 || C -1.429569 5.404445 -0.235334 || H -2.514190 5.396929 -0.242157 || C -0.706845 6.598903 -0.349393 || H -1.238303 7.541047 -0.443097 || C 0.705089 6.599090 -0.349398 || H 1.236296 7.541376 -0.443107 || C 1.428132 5.404825 -0.235343 || H 2.512756 5.397598 -0.242173 || C 0.709103 4.212261 -0.113312 || C 1.129197 2.814930 0.011676 ===================================================================== Guzei 2005 Coordinates: Atom XYZ Mg -0.022732 0.000001 0.366645 || O -0.106482 -0.000002 2.462041 || H -0.984933 -0.000013 2.883037 || N 1.991878 0.000014 -0.000340 || N 2.375648 -2.403970 -0.127410 || N -0.026471 -2.015250 -0.016604 || N -2.430993 -2.403791 -0.077215 || N -2.046171 -0.000013 0.043964 || N -2.431025 2.403759 -0.077217 || N -0.026499 2.015251 -0.016609 || N 2.375616 2.404004 -0.127410 || C 2.785712 1.129218 -0.112368 || C 4.180749 0.709641 -0.262489 || C 5.370786 1.428896 -0.406816 || H 5.363203 2.513521 -0.413925 || C 6.562874 0.706047 -0.542391 || H 7.503244 1.237362 -0.653253 || C 6.562884 -0.705956 -0.542393 || H 7.503260 -1.237258 -0.653256 || C 5.370805 -1.428821 -0.406819 || H 5.363236 -2.513447 -0.413931 || C 4.180758 -0.709583 -0.262490 || C 2.785727 -1.129179 -0.112369 || C 1.100091 -2.812669 -0.098516 || C 0.680700 -4.213609 -0.191023 || C 1.398745 -5.408167 -0.291871 || H 2.483289 -5.401391 -0.308280 || C 0.674711 -6.605129 -0.371993 || H 1.205287 -7.549243 -0.449757 || C -0.736702 -6.604868 -0.357140 || H -1.269139 -7.548793 -0.423662 || C -1.458443 -5.407632 -0.261714 || H -2.543088 -5.400447 -0.255413 || C -0.738005 -4.213335 -0.176130 || C -1.155101 -2.812300 -0.074704 || C -2.841697 -1.129253 -0.052910 || C -4.239335 -0.709659 -0.177039 || C -5.431721 -1.428871 -0.299709 || H -5.424271 -2.513498 -0.306988 || C -6.626053 -0.706012 -0.414367 || H -7.568204 -1.237358 -0.508726 || C -6.626062 0.705923 -0.414369 || H -7.568221 1.237255 -0.508729 || C -5.431740 1.428798 -0.299712 || H -5.424305 2.513425 -0.306994 || C -4.239345 0.709603 -0.177040 || C -2.841713 1.129217 -0.052911 || C -1.155139 2.812286 -0.074706 || C -0.738062 4.213327 -0.176130 || C -1.458516 5.407614 -0.261710 || H -2.543160 5.400416 -0.255408 || C -0.736791 6.604860 -0.357132 || H -1.269240 7.548778 -0.423651 || C 0.674622 6.605140 -0.371986 || H 1.205185 7.549262 -0.449748 || C 1.398672 5.408188 -0.291869 || H 2.483216 5.401426 -0.308278 || C 0.680643 4.213619 -0.191022 || C 1.100053 2.812686 -0.098518 || C 0.998814 -0.000014 3.433980 || H 1.911054 0.000001 2.840203 || H 0.953405 -0.901126 4.051391 || H 0.953397 0.901078 4.051421 ===================================================================== Ballem 2004 Coordinates: Atom XYZ C 2.909867 -0.390672 -0.424896 || C 3.343632 -1.742255 -0.303016 || C 4.626415 -2.000556 0.207194 || H 4.960912 -3.029186 0.305417 || C 5.479236 -0.966769 0.597373 || H 6.468734 -1.188308 0.986323 || C 5.042533 0.353681 0.489453 || H 5.703981 1.158436 0.797328 || C 3.767253 0.665146 -0.012020 || C 2.453349 -2.933086 -0.669286 || H 1.514906 -2.542308 -1.074631 || C 2.106740 -3.770998 0.585608 || H 3.010488 -4.206673 1.029383 || H 1.433261 -4.595019 0.319375 || H 1.619132 -3.159045 1.350492 || C 3.090550 -3.844133 -1.747342 || H 3.359689 -3.283905 -2.649479 || H 2.387437 -4.635453 -2.035920 || H 4.000682 -4.328015 -1.372081 || C 3.358523 2.135441 -0.110177 || H 2.314451 2.161130 -0.432783 || C 3.443700 2.847746 1.260813 || H 2.848104 2.323869 2.016037 || H 3.076990 3.879729 1.179572 || H 4.477493 2.895888 1.623452 || C 4.198723 2.899439 -1.163549 || H 5.261317 2.903655 -0.891309 || H 3.867492 3.943914 -1.236794 || H 4.110666 2.443355 -2.156173 || C 2.497670 -0.244394 -3.227186 || H 3.325983 0.400184 -2.920788 || H 2.174223 0.045029 -4.230433 || H 2.893178 -1.264568 -3.286094 || C 1.335428 -0.164501 -2.244593 || C 0.042935 -0.198471 -2.824286 || H 0.040830 -0.213873 -3.908197 || C -1.229367 -0.408051 -2.233582 || C -2.346137 -0.785672 -3.199757 || H -2.026751 -0.649771 -4.235488 || H -3.250107 -0.195558 -3.028189 || H -2.630740 -1.835969 -3.068337 || C -2.785158 -0.735434 -0.418842 || C -2.998818 -2.093198 -0.051822 || C -4.272926 -2.485328 0.391939 || H -4.444101 -3.522777 0.663528 || C -5.322197 -1.571350 0.495577 || H -6.301635 -1.895419 0.834904 || C -5.093547 -0.232554 0.176198 || H -5.904054 0.483284 0.279059 || C -3.838315 0.209793 -0.274417 || C -1.884979 -3.142472 -0.094514 || H -0.961191 -2.636115 -0.393197 || C -1.652873 -3.760304 1.305816 || H -1.418263 -2.986973 2.044724 || H -0.818797 -4.470536 1.276500 || H -2.540823 -4.301535 1.654335 || C -2.164819 -4.258800 -1.130066 || H -3.075814 -4.815153 -0.876075 || H -1.331373 -4.972000 -1.152762 || H -2.290195 -3.852772 -2.139969 || C -3.655369 1.699658 -0.571272 || H -2.610139 1.849538 -0.855914 || C -3.926266 2.554468 0.691372 || H -3.711002 3.612867 0.493242 || H -3.310412 2.221567 1.533267 || H -4.976188 2.483785 1.000091 || C -4.546195 2.189533 -1.739178 || H -4.348921 1.633940 -2.662226 || H -4.364961 3.253968 -1.938600 || H -5.610222 2.072263 -1.500158 || C 0.839568 -0.779843 3.194295 || H 1.916736 -0.808309 2.983675 || H 0.418491 -1.732310 2.835591 || C 0.543888 -0.638727 4.720035 || H 0.491374 -1.612101 5.226546 || H 1.350839 -0.070500 5.202535 || C -0.805009 0.144599 4.814175 || H -0.675556 1.065582 5.398742 || H -1.584953 -0.443734 5.316367 || C -1.195865 0.488893 3.338774 || H -1.917541 -0.257305 2.972140 || H -1.693630 1.467180 3.271219 || C -0.164827 3.156555 -1.449226 || H -0.784661 2.532100 -2.092236 || H 0.862833 3.156781 -1.827105 || C -0.695867 4.570289 -1.206777 || H -0.349383 5.275428 -1.968844 || H -1.791927 4.575458 -1.210937 || C -0.158166 4.908127 0.202882 || H -0.731759 5.701742 0.691667 || H 0.886943 5.234459 0.143610 || C -0.267976 3.578671 0.958294 || H 0.528077 3.403325 1.681196 || H -1.238395 3.446120 1.441039 || N 1.576091 -0.109086 -0.920295 || N -1.482718 -0.324233 -0.912580 || C 0.121971 0.419398 2.514688 || O -0.152582 2.522829 -0.098180 || Mg 0.004832 0.447213 0.360550 || H 0.713475 1.321464 2.790233 ===================================================================== Method RB3LYP basis 6-31+G(d) results ===================================================================== Das 2010 Coordinates: Atom XYZ Mg 0.000000 0.000000 0.000000 || O 0.020562 0.958349 1.784830 || O 0.186477 1.832772 -0.840824 || O -0.416083 2.627474 3.255457 || O -0.091150 4.072878 -1.051383 ||O 2.160965 -0.163372 0.089506 || H 2.592152 0.488981 -0.487532 || H 2.487178 0.006687 0.989087 || C -0.240405 2.131736 2.138439 || C -0.429221 3.308552 1.075114 || H 0.163307 4.162123 1.403749 || H -1.479644 3.611238 1.100842 || C -0.056915 2.996928 -0.446780 || O -0.020562 -0.958349 -1.784830 || O -0.186477 -1.832772 0.840824 || O 0.416083 -2.627474 -3.255457 || O 0.091150 -4.072878 1.051383 || O -2.160965 0.163372 -0.089506 || H -2.592152 -0.488981 0.487532 || H -2.487178 -0.006687 -0.989087 || C 0.240405 -2.131736 -2.138439 || C 0.429221 -3.308552 -1.075114 || H -0.163307 -4.162123 -1.403749 || H 1.479644 -3.611238 -1.100842 || C 0.056915 -2.996928 0.446780 ===================================================================== Janczak 2002 Coordinates: Atom XYZ Mg 0.007246 0.001698 0.459632 || O -0.044423 -0.024641 2.617092 || H -0.380193 -0.837912 3.028340 || H -0.481960 0.716259 3.067242 || N -1.996036 0.162492 0.079775 || N -2.191187 2.579429 -0.008499 || N 0.163093 2.004352 0.109209 || N 2.579705 2.194102 -0.004628 || N 2.003298 -0.160211 0.077364 || N 2.198802 -2.575718 -0.006399 || N -0.156517 -2.002712 0.114561 || N -2.572881 -2.193372 -0.002790 || C -2.869679 -0.891655 0.008203 || C -4.232959 -0.367939 -0.093939 || C -5.479451 -0.990278 -0.193499 || H -5.558989 -2.073463 -0.198456 || C -6.610022 -0.176489 -0.287728 || H -7.594417 -0.631151 -0.364810 || C -6.497958 1.228257 -0.288620 || H -7.397773 1.833254 -0.366141 || C -5.252573 1.852577 -0.195991 || H -5.159586 2.934657 -0.202506 || C -4.120502 1.040572 -0.095596 || C -2.691224 1.341322 0.005017 || C -0.890708 2.877035 0.010040 || C -0.364650 4.237543 -0.115848 || C -0.985161 5.482393 -0.242487 || H -2.068205 5.563266 -0.251977 || C -0.169420 6.609731 -0.357003 || H -0.622502 7.593087 -0.454040 || C 1.235094 6.495671 -0.353195 || H 1.841513 7.392976 -0.446801 || C 1.857444 5.251412 -0.235518 || H 2.939305 5.156344 -0.238783 || C 1.043508 4.123104 -0.113008 || C 1.343284 2.695493 0.013641 || C 2.876165 0.893280 0.009674 || C 4.241099 0.369724 -0.086382 || C 5.486944 0.992598 -0.180518 || H 5.566129 2.075769 -0.184944 || C 6.618572 0.178734 -0.268381 || H 7.603209 0.633654 -0.340589 || C 6.506866 -1.225462 -0.267882 || H 7.407150 -1.830484 -0.339529 || C 5.260768 -1.850143 -0.179950 || H 5.168079 -2.932229 -0.183843 || C 4.128994 -1.038101 -0.086482 || C 2.698256 -1.338706 0.008939 || C 0.897886 -2.873531 0.012826 || C 0.373316 -4.234052 -0.117030 || C 0.996094 -5.477527 -0.247054 || H 2.079284 -5.556098 -0.255542 ||C 0.182612 -6.605864 -0.365955 || H 0.637480 -7.588118 -0.465622 || C -1.222243 -6.494214 -0.363436 || H -1.826957 -7.392245 -0.461165 || C -1.846978 -5.251600 -0.242363 || H -2.929067 -5.158754 -0.247517 || C -1.035234 -4.121950 -0.114948 || C -1.336806 -2.695364 0.015176 ===================================================================== Guzei 2005 Coordinates: Atom XYZ Mg 0.024952 -0.001449 0.397824 || O 0.066124 0.120994 2.527891 || H 0.587965 0.867710 2.861706 || N -1.248194 -1.549922 0.005665 || N -3.339836 -0.328448 -0.136501 || N -1.521882 1.273634 -0.020460 || N -0.299727 3.368556 -0.093835 || N 1.305715 1.553232 0.039153 || N 3.398673 0.330355 -0.069864 || N 1.578267 -1.270716 -0.000153 || N 0.359289 -3.364778 -0.101961 || C -0.878171 -2.866078 -0.095855 || C -2.083150 -3.684149 -0.246612 || C -2.278517 -5.060021 -0.385548 || H -1.433492 -5.742288 -0.384097 || C -3.588415 -5.522376 -0.526193 || H -3.773559 -6.588251 -0.632559 || C -4.678388 -4.629237 -0.537288 || H -5.685691 -5.021422 -0.652428 || C -4.484559 -3.252614 -0.407784 || H -5.320005 -2.558847 -0.424009 || C -3.175696 -2.788634 -0.257515 || C -2.610754 -1.445368 -0.112897 || C -2.839131 0.909145 -0.113017 || C -3.657651 2.118177 -0.225085 || C -5.034410 2.319688 -0.345204 || H -5.718442 1.476185 -0.361594 || C -5.495812 3.633809 -0.444729 || H -6.562233 3.823337 -0.537139 || C -4.601048 4.722317 -0.431651 || H -4.992399 5.733144 -0.514191 || C -3.223696 4.522694 -0.318679 || H -2.528850 5.357419 -0.314953 || C -2.760464 3.209425 -0.211845 || C -1.417221 2.638320 -0.092529 || C 0.937883 2.870827 -0.066171 || C 2.145779 3.688147 -0.192225 || C 2.345615 5.064420 -0.323191 || H 1.501641 5.747931 -0.335610 || C 3.658295 5.525508 -0.438382 || H 3.846554 6.591479 -0.538212 || C 4.747431 4.631055 -0.432202 || H 5.757122 5.022439 -0.527325 || C 4.549661 3.254415 -0.310766 || H 5.384346 2.559571 -0.313586 || C 3.237666 2.791305 -0.186231 || C 2.669581 1.448208 -0.056349 || C 2.897427 -0.906055 -0.059394 || C 3.718852 -2.115589 -0.152395 || C 5.097718 -2.316952 -0.238157 || H 5.782220 -1.473701 -0.236440 || C 5.561172 -3.631510 -0.326516 || H 6.629556 -3.821224 -0.391955 || C 4.666383 -4.719518 -0.335340 || H 5.059302 -5.730523 -0.407457 || C 3.286425 -4.519384 -0.256199 || H 2.591366 -5.353812 -0.268136 || C 2.821817 -3.206235 -0.161389 || C 1.475681 -2.634447 -0.074138 || C -0.983473 -0.213522 3.459550 || H -1.511103 -1.067122 3.033723 || H -1.677663 0.624561 3.579322 || H -0.552176 -0.495156 4.425166 ===================================================================== Ballem 2004 Coordinates: Atom XYZ C 2.913922 -0.409690 -0.432066 || C 3.343522 -1.758162 -0.298498 || C 4.631157 -2.013242 0.190565 || H 4.964081 -3.042798 0.296619 || C 5.493693 -0.981806 0.551292 || H 6.490069 -1.202635 0.926160 || C 5.060228 0.334967 0.433655 || H 5.731100 1.141581 0.719450 || C 3.780946 0.645233 -0.047499 || C 2.445910 -2.950327 -0.628734 || H 1.506865 -2.566139 -1.036859 || C 2.104258 -3.751414 0.644627 || H 3.006546 -4.181985 1.096128 || H 1.425554 -4.579428 0.405115 || H 1.623800 -3.120531 1.398999 || C 3.063965 -3.888386 -1.686828 || H 3.332958 -3.353579 -2.604386 || H 2.351248 -4.678541 -1.953929 || H 3.971496 -4.376906 -1.311614 || C 3.380959 2.114421 -0.154041 || H 2.337557 2.146017 -0.476081 || C 3.469555 2.832675 1.207764 || H 2.871651 2.319593 1.968815 || H 3.108721 3.866231 1.121716 || H 4.502390 2.879592 1.573028 || C 4.216668 2.866079 -1.211553 || H 5.280683 2.875434 -0.945460 || H 3.886709 3.910155 -1.294559 || H 4.127319 2.404297 -2.201443 || C 2.485305 -0.299373 -3.206428 || H 3.340437 0.307416 -2.897523 || H 2.164607 0.016968 -4.202747 || H 2.840712 -1.332774 -3.285991 || C 1.335475 -0.198357 -2.213697 || C 0.042034 -0.225836 -2.791175 || H 0.041758 -0.251062 -3.875146 || C -1.232105 -0.429180 -2.203491 || C -2.338819 -0.808028 -3.177990 || H -2.015586 -0.668177 -4.212309 || H -3.248247 -0.225642 -3.009366 || H -2.617179 -1.860232 -3.050782 || C -2.792188 -0.741478 -0.424972 || C -3.011593 -2.094266 -0.054523 || C -4.287792 -2.480781 0.376394 || H -4.464116 -3.518029 0.650227 || C -5.334494 -1.568187 0.467173 || H -6.318555 -1.889537 0.799467 || C -5.099862 -0.234803 0.145453 || H -5.911365 0.483064 0.237906 || C -3.843299 0.203703 -0.293273 || C -1.903928 -3.146673 -0.079206 || H -0.977633 -2.651684 -0.386064 || C -1.674051 -3.738285 1.326937 || H -1.438334 -2.954856 2.055084 || H -0.841368 -4.450743 1.312138 || H -2.561290 -4.272825 1.687222 || C -2.184195 -4.275351 -1.092663 || H -3.093337 -4.831482 -0.832110 || H -1.351188 -4.989273 -1.107178 || H -2.311611 -3.888145 -2.109706 || C -3.660343 1.689909 -0.593997 || H -2.618430 1.839613 -0.887978 || C -3.916917 2.545410 0.664377 || H -3.703125 3.603425 0.462867 || H -3.293871 2.217458 1.503106 || H -4.963030 2.479288 0.986434 || C -4.552433 2.179302 -1.753944 || H -4.366838 1.620382 -2.677516 || H -4.365281 3.241232 -1.960660 || H -5.616858 2.073865 -1.511793 || C 0.824272 -0.730599 3.235847 || H 1.897470 -0.788312 3.010748 || H 0.384417 -1.687877 2.914385 || C 0.555089 -0.540560 4.753866 || H 0.521050 -1.493781 5.298156 || H 1.365465 0.049666 5.201573 || C -0.791770 0.236644 4.839406 || H -0.662670 1.170812 5.401377 || H -1.566461 -0.339256 5.362721 || C -1.190473 0.541065 3.363548 || H -1.914961 -0.214382 3.022935 || H -1.695616 1.513628 3.274567 || C -0.163452 3.165027 -1.443133 || H -0.775043 2.534600 -2.090707 || H 0.863249 3.171279 -1.829116 || C -0.696717 4.579451 -1.232736 || H -0.363942 5.267386 -2.016402 || H -1.792835 4.578793 -1.220654 || C -0.139974 4.929116 0.157002 || H -0.698172 5.726588 0.657178 || H 0.906840 5.246314 0.079961 || C -0.247224 3.599757 0.907092 || H 0.551040 3.432109 1.631793 || H -1.212392 3.483965 1.408303 || N 1.581836 -0.131012 -0.902963 || N -1.491506 -0.335821 -0.896316 || C 0.114225 0.451285 2.534678 || O -0.152804 2.562032 -0.118194 || Mg 0.003960 0.444555 0.382402 || H 0.708830 1.351213 2.800221 ===================================================================== Method RB3LYP basis CC-pVDZ results ===================================================================== Das 2010 Coordinates: Atom XYZ Mg 0.000000 0.000000 0.000000 || O 0.035492 0.949483 1.784945 || O 0.203998 1.825900 -0.843088 || O -0.378099 2.623540 3.253635 || O -0.028528 4.070374 -1.040533 || O 2.140785 -0.142940 0.087892 || H 2.534934 0.538561 -0.480897 || H 2.440138 0.074117 0.986018 || C -0.215736 2.126632 2.140166 || C -0.421168 3.291857 1.070715 || H 0.133823 4.173479 1.409207 || H -1.489483 3.555902 1.078088 || C -0.021912 2.994234 -0.444680 || O -0.035492 -0.949483 -1.784945 || O -0.203998 -1.825900 0.843088 || O 0.378099 -2.623540 -3.253635 || O 0.028528 -4.070374 1.040533 || O -2.140785 0.142940 -0.087892 || H -2.534934 -0.538561 0.480897 || H -2.440138 -0.074117 -0.986018 || C 0.215736 -2.126632 -2.140166 || C 0.421168 -3.291857 -1.070715 || H -0.133823 -4.173479 -1.409207 || H 1.489483 -3.555902 -1.078088 || C 0.021912 -2.994234 0.444680 ===================================================================== Janczak 2002 Coordinates: Atom XYZ Mg 0.005579 0.000745 0.470697 || O -0.014768 -0.009740 2.596807 || H -0.316209 -0.803707 3.064296 || H -0.390133 0.741364 3.081101 || N -2.000753 0.062828 0.085821 || N -2.319997 2.471243 -0.004039 || N 0.063471 2.007062 0.114596 || N 2.471557 2.321374 -0.006415 || N 2.005303 -0.061871 0.076713 || N 2.324731 -2.469010 -0.006726 || N -0.059299 -2.006312 0.116590 || N -2.467164 -2.321730 -0.002572 || C -2.822413 -1.033635 0.009004 || C -4.210127 -0.576683 -0.096783 || C -5.425347 -1.259686 -0.198977 || H -5.448264 -2.350621 -0.204079 || C -6.594257 -0.501287 -0.293795 || H -7.560433 -1.005102 -0.372370 || C -6.550984 0.907943 -0.293699 || H -7.484369 1.470213 -0.371998 || C -5.337600 1.592943 -0.199005 || H -5.293320 2.683220 -0.204051 || C -4.166734 0.836407 -0.097026 || C -2.753593 1.207332 0.008320 || C -1.033169 2.827614 0.015181 || C -0.574459 4.212893 -0.112810 || C -1.256226 5.426669 -0.237979 || H -2.347124 5.450636 -0.244376 || C -0.496439 6.592757 -0.353760 || H -0.999156 7.557952 -0.449532 || C 0.912755 6.547896 -0.353403 || H 1.475999 7.479113 -0.448510 || C 1.596436 5.335657 -0.237603 || H 2.686595 5.289614 -0.243142 || C 0.838512 4.167954 -0.112890 || C 1.209056 2.756471 0.014680 || C 2.826592 1.034041 0.006074 || C 4.215888 0.577324 -0.092350 || C 5.430781 1.260695 -0.187422 || H 5.453478 2.351604 -0.191598 || C 6.600675 0.502215 -0.275613 || H 7.567194 1.006233 -0.348362 || C 6.557573 -0.906519 -0.275233 || H 7.491415 -1.468827 -0.347534 || C 5.343376 -1.591814 -0.186830 || H 5.299218 -2.682070 -0.190539 || C 4.172655 -0.835199 -0.092241 || C 2.758020 -1.205953 0.006006 || C 1.037559 -2.825376 0.014555 || C 0.579934 -4.210876 -0.114369 || C 1.263380 -5.423501 -0.241744 || H 2.354285 -5.445501 -0.249040 || C 0.505305 -6.590563 -0.358088 || H 1.009328 -7.554906 -0.455435 || C -0.904019 -6.547752 -0.356312 || H -1.465968 -7.479674 -0.452299 || C -1.589441 -5.336769 -0.238260 || H -2.679716 -5.292666 -0.243209 || C -0.833182 -4.167915 -0.112720 || C -1.204938 -2.757114 0.016773 ===================================================================== Guzei 2005 Coordinates: Atom XYZ Mg 0.023641 -0.001833 0.376432 || O 0.086662 0.108697 2.491591 || H 0.688607 0.785221 2.835739 || N -1.388889 -1.422459 -0.004555 || N -3.363337 -0.010480 -0.142448 || N -1.395101 1.411529 -0.035892 || N 0.017393 3.389118 -0.105541 || N 1.442730 1.423002 0.020117 || N 3.418583 0.009954 -0.082415 || N 1.448371 -1.411215 -0.016201 || N 0.038401 -3.388106 -0.110538 || C -1.145167 -2.769722 -0.103155 || C -2.423798 -3.470549 -0.245167 || C -2.750211 -4.823528 -0.373198 || H -1.967714 -5.583992 -0.371454 || C -4.099638 -5.159806 -0.501580 || H -4.388240 -6.208931 -0.599119 || C -5.100513 -4.166837 -0.511742 || H -6.146267 -4.464785 -0.617137 || C -4.776303 -2.813507 -0.393646 || H -5.543101 -2.037309 -0.407976 || C -3.427282 -2.474931 -0.255232 || C -2.737445 -1.189720 -0.118834 || C -2.742914 1.172995 -0.122239 || C -3.444132 2.455247 -0.225939 || C -4.797662 2.787008 -0.331937 || H -5.559568 2.005978 -0.345680 || C -5.133088 4.140099 -0.418560 || H -6.182570 4.432666 -0.499130 || C -4.138867 5.139561 -0.407484 || H -4.436134 6.188341 -0.479626 || C -2.785041 4.810298 -0.309580 || H -2.008034 5.576417 -0.306134 || C -2.447168 3.457447 -0.214785 || C -1.162314 2.761964 -0.105003 || C 1.201219 2.771445 -0.078727 || C 2.482487 3.471746 -0.193565 || C 2.812952 4.825110 -0.309324 || H 2.031433 5.586540 -0.320654 || C 4.164903 5.160528 -0.408434 || H 4.456403 6.209771 -0.495636 || C 5.165083 4.166595 -0.402099 || H 6.213028 4.464117 -0.484371 || C 4.837423 2.813225 -0.296574 || H 5.603623 2.036325 -0.297936 || C 3.485444 2.475103 -0.187413 || C 2.792645 1.190074 -0.068723 || C 2.797781 -1.172513 -0.074421 || C 3.501309 -2.455367 -0.161488 || C 4.856441 -2.786970 -0.238305 || H 5.618563 -2.006063 -0.236872 || C 5.193457 -4.140535 -0.315228 || H 6.244400 -4.433314 -0.372771 || C 4.199362 -5.139690 -0.322762 || H 4.497915 -6.188675 -0.385986 || C 2.843581 -4.810020 -0.253583 || H 2.066460 -5.575914 -0.263722 || C 2.504594 -3.457204 -0.169036 || C 1.217447 -2.761012 -0.086547 || C -0.950340 -0.158764 3.452141 || H -1.569089 -0.959892 3.028828 || H -1.575137 0.732868 3.622099 H -0.514096 -0.502971 4.402950 ===================================================================== Ballem 2004 Coordinates: Atom XYZ C 2.904101 -0.427824 -0.431358 || C 3.324491 -1.780611 -0.303525 || C 4.611655 -2.047196 0.183984 || H 4.938647 -3.084685 0.284352 || C 5.481098 -1.022772 0.549571 || H 6.481113 -1.253353 0.923885 || C 5.056812 0.298227 0.439756 || H 5.735622 1.103069 0.731388 || C 3.778557 0.619819 -0.039635 || C 2.417075 -2.964354 -0.637854 || H 1.479731 -2.566348 -1.050750 || C 2.063268 -3.759471 0.633388 || H 2.964266 -4.198183 1.093809 || H 1.377043 -4.588438 0.392771 || H 1.581348 -3.120360 1.388316 || C 3.030134 -3.902195 -1.695240 || H 3.302822 -3.364823 -2.617093 || H 2.313094 -4.694826 -1.965960 || H 3.941079 -4.397790 -1.320450 || C 3.385409 2.091817 -0.135346 || H 2.331943 2.126989 -0.441767 || C 3.495917 2.803629 1.225612 || H 2.901541 2.288484 1.996196 || H 3.138394 3.844957 1.149730 || H 4.538455 2.845397 1.581350 || C 4.205817 2.837591 -1.205416 || H 5.280804 2.838288 -0.959467 || H 3.883401 3.890291 -1.282647 || H 4.093810 2.376772 -2.199702 || C 2.473891 -0.314597 -3.205176 || H 3.352292 0.259450 -2.880485 || H 2.162129 0.030807 -4.200506 || H 2.797345 -1.363158 -3.303599 || C 1.327160 -0.200191 -2.213657 || C 0.032720 -0.211827 -2.791551 || H 0.031128 -0.234488 -3.880896 || C -1.241994 -0.407989 -2.202261 || C -2.354002 -0.768949 -3.173691 || H -2.028519 -0.640048 -4.214045 || H -3.257835 -0.168186 -3.002017 || H -2.655135 -1.819546 -3.036466 || C -2.801492 -0.719324 -0.421966 || C -3.032698 -2.072413 -0.055789 || C -4.313682 -2.450180 0.372327 || H -4.499334 -3.492119 0.642808 || C -5.352758 -1.528359 0.465125 || H -6.344855 -1.844523 0.795469 || C -5.107003 -0.194996 0.149763 || H -5.915760 0.533382 0.245017 || C -3.845247 0.234834 -0.286105 || C -1.932019 -3.132330 -0.082984 || H -0.996183 -2.632228 -0.371230 || C -1.722346 -3.746040 1.314214 || H -1.492806 -2.970698 2.061460 || H -0.887000 -4.463917 1.300270 || H -2.618938 -4.287625 1.658207 || C -2.206494 -4.237380 -1.120184 || H -3.132265 -4.789775 -0.886653 || H -1.379762 -4.966990 -1.133881 || H -2.309867 -3.829349 -2.137884 || C -3.645986 1.721229 -0.576674 || H -2.596820 1.858219 -0.870324 || C -3.889220 2.567497 0.687846 || H -3.669415 3.631508 0.494635 || H -3.260782 2.226503 1.524949 || H -4.939164 2.506746 1.018342 || C -4.529717 2.225670 -1.733106 || H -4.346668 1.668727 -2.665122 || H -4.333310 3.292481 -1.935327 || H -5.601762 2.128683 -1.494183 || C 0.800298 -0.766645 3.223319 || H 1.872014 -0.864757 2.981090 || H 0.318560 -1.712430 2.906435 || C 0.557646 -0.564366 4.741284 || H 0.517743 -1.516701 5.296852 || H 1.388065 0.019156 5.173984 || C -0.772003 0.236929 4.841335 || H -0.619869 1.167792 5.413207 || H -1.558354 -0.329141 5.368710 || C -1.174164 0.558612 3.371860 || H -1.923668 -0.180253 3.030229 || H -1.658321 1.548052 3.289346 || C -0.131725 3.149225 -1.446685 || H -0.782563 2.545570 -2.092079 || H 0.896599 3.100423 -1.842071 || C -0.591673 4.588761 -1.242396 || H -0.223869 5.257898 -2.033773 || H -1.692379 4.644609 -1.229208 || C -0.019314 4.912876 0.144924 || H -0.523433 5.755604 0.639681 || H 1.053967 5.153010 0.069998 || C -0.223700 3.600804 0.899150 || H 0.538097 3.397060 1.662014 || H -1.219585 3.542007 1.363543 || N 1.573588 -0.136541 -0.900797 || N -1.496951 -0.322305 -0.891234 || C 0.119968 0.437656 2.531053 || O -0.139788 2.552452 -0.116886 || Mg 0.001771 0.439279 0.383669 || H 0.745088 1.322735 2.801375 ===================================================================== Method RB3LYP basis LANL2DZ results ===================================================================== Das 2010 Coordinates: Atom XYZ Mg 0.000000 0.000000 0.000000 || O -0.243035 0.979584 1.738737 || O -0.075700 1.834655 -0.818132 || O -0.521438 2.659067 3.306552 || O -0.228822 4.128331 -1.085599 || O 2.066908 0.166642 0.201694 || H 2.657335 0.463883 -0.512965 || H 2.540722 -0.054187 1.023050 || C -0.375204 2.181825 2.139949 || C -0.375611 3.401797 1.113159 || H 0.431313 4.084440 1.395107 || H -1.315864 3.947768 1.233449 || C -0.204898 3.041750 -0.430705 || O 0.243035 -0.979584 -1.738737 || O 0.075700 -1.834655 0.818132 || O 0.521438 -2.659067 -3.306552 || O 0.228822 -4.128331 1.085599 || O -2.066908 -0.166642 -0.201694 || H -2.657335 -0.463883 0.512965 || H -2.540722 0.054187 -1.023050 || C 0.375204 -2.181825 -2.139949 || C 0.375611 -3.401797 -1.113159 || H -0.431313 -4.084440 -1.395107 || H 1.315864 -3.947768 -1.233449 || C 0.204898 -3.041750 0.430705 ===================================================================== Janczak 2002 Coordinates: Atom XYZ Mg 0.000000 0.000000 0.388614 || O -0.000009 0.000004 2.459585 || H 0.000083 -0.809898 3.000760 || H -0.000101 0.809910 3.000755 || N -2.015020 -0.000049 0.047473 || N -2.415261 2.415002 -0.016838 || N -0.000052 2.018591 0.092684 || N 2.415139 2.415120 -0.016835 || N 2.015021 0.000049 0.047478 || N 2.415262 -2.415002 -0.016830 || N 0.000052 -2.018592 0.092694 || N -2.415139 -2.415120 -0.016832 || C -2.820614 -1.131885 -0.010046 || C -4.227013 -0.711083 -0.089108 || C -5.425834 -1.436511 -0.166543 || H -5.415122 -2.522239 -0.171062 || C -6.629517 -0.709673 -0.239552 || H -7.576957 -1.240085 -0.299741 || C -6.629552 0.709342 -0.239556 || H -7.577019 1.239708 -0.299747 || C -5.425905 1.436240 -0.166550 || H -5.415246 2.521969 -0.171075 || C -4.227049 0.710873 -0.089111 || C -2.820672 1.131745 -0.010049 || C -1.133365 2.822572 0.002832 || C -0.711290 4.225747 -0.106982 || C -1.436656 5.422675 -0.216122 || H -2.522357 5.411537 -0.222634 || C -0.709883 6.623776 -0.318232 || H -1.240120 7.569495 -0.402151 || C 0.709559 6.623810 -0.318230 || H 1.239751 7.569555 -0.402147 || C 1.436390 5.422744 -0.216118 || H 2.522091 5.411657 -0.222626 || C 0.711080 4.225781 -0.106979 || C 1.133223 2.822627 0.002835 || C 2.820615 1.131884 -0.010046 || C 4.227013 0.711083 -0.089110 || C 5.425834 1.436510 -0.166551 || H 5.415122 2.522238 -0.171076 || C 6.629517 0.709672 -0.239559 || H 7.576957 1.240085 -0.299752 || C 6.629553 -0.709343 -0.239554 || H 7.577019 -1.239709 -0.299744 || C 5.425906 -1.436241 -0.166541 || H 5.415247 -2.521969 -0.171061 || C 4.227049 -0.710873 -0.089106 || C 2.820672 -1.131746 -0.010043 || C 1.133365 -2.822572 0.002840 || C 0.711290 -4.225747 -0.106979 || C 1.436657 -5.422675 -0.216123 || H 2.522358 -5.411536 -0.222632 || C 0.709884 -6.623775 -0.318238 || H 1.240122 -7.569494 -0.402159 || C -0.709557 -6.623809 -0.318238 || H -1.239750 -7.569554 -0.402159 || C -1.436388 -5.422744 -0.216123 || H -2.522090 -5.411658 -0.222632 || C -0.711079 -4.225781 -0.106978 || C -1.133223 -2.822628 0.002840 ===================================================================== Guzei 2005 Coordinates: Atom XYZ Mg -0.021756 -0.000001 0.318306 || O -0.125748 0.000005 2.388414 || H -1.008719 0.000040 2.804672 || N 1.992623 -0.000107 -0.015327 || N 2.388244 -2.415284 -0.133485 || N -0.025205 -2.014930 -0.038957 || N -2.440846 -2.414946 -0.088737 || N -2.043715 0.000109 0.018300 || N -2.440586 2.415206 -0.088736 || N -0.024988 2.014930 -0.038957 || N 2.388504 2.415027 -0.133488 || C 2.795411 1.133009 -0.118772 || C 4.196731 0.710911 -0.250747 || C 5.391791 1.436228 -0.379419 || H 5.380585 2.521931 -0.386000 || C 6.591010 0.709390 -0.500823 || H 7.535303 1.239539 -0.600025 || C 6.590934 -0.710101 -0.500821 || H 7.535170 -1.240352 -0.600023 || C 5.391636 -1.436809 -0.379416 || H 5.380313 -2.522511 -0.385996 || C 4.196655 -0.711364 -0.250746 || C 2.795289 -1.133310 -0.118770 || C 1.105301 -2.820669 -0.110602 || C 0.683723 -4.227006 -0.188824 || C 1.408116 -5.425703 -0.276433 || H 2.493756 -5.415249 -0.291418 || C 0.680323 -6.629076 -0.345761 || H 1.209916 -7.576476 -0.413477 || C -0.738604 -6.628744 -0.332551 || H -1.269804 -7.575898 -0.390392 || C -1.464448 -5.425053 -0.249681 || H -2.550169 -5.414092 -0.244556 || C -0.738061 -4.226647 -0.175481 || C -1.157642 -2.820132 -0.089620 || C -2.848230 -1.133020 -0.067967 || C -4.251834 -0.710972 -0.173225 || C -5.449149 -1.436215 -0.278969 || H -5.438097 -2.521919 -0.285747 || C -6.650491 -0.709368 -0.377619 || H -7.596479 -1.239543 -0.458935 || C -6.650415 0.710081 -0.377619 || H -7.596346 1.240357 -0.458935 || C -5.448994 1.436798 -0.278968 || H -5.437826 2.522501 -0.285746 || C -4.251757 0.711426 -0.173225 || C -2.848108 1.133324 -0.067966 || C -1.157338 2.820254 -0.089620 || C -0.737607 4.226724 -0.175482 ||C -1.463865 5.425208 -0.249682 || H -2.549588 5.414364 -0.244557 || C -0.737893 6.628821 -0.332555 || H -1.268991 7.576032 -0.390396 || C 0.681034 6.629001 -0.345767 || H 1.210729 7.576344 -0.413485 || C 1.408698 5.425549 -0.276438 || H 2.494337 5.414979 -0.291425 || C 0.684177 4.226930 -0.188827 || C 1.105604 2.820549 -0.110604 || C 0.965381 -0.000020 3.375351 || H 1.890282 -0.000054 2.798193 || H 0.915068 -0.901391 3.996443 || H 0.915124 0.901363 3.996428 ===================================================================== Ballem 2004 Coordinates: Atom XYZ C 2.906658 -0.375278 -0.420168 || C 3.341980 -1.730602 -0.293833 || C 4.629923 -1.989344 0.219403 || H 4.964919 -3.019407 0.319345 || C 5.485454 -0.949185 0.609589 || H 6.475982 -1.169629 1.000441 || C 5.046283 0.376982 0.497617 || H 5.706555 1.184884 0.805602 || C 3.765990 0.685827 -0.008834 || C 2.450369 -2.925268 -0.655906 || H 1.506933 -2.543209 -1.058935 || C 2.114705 -3.762222 0.607572 || H 3.023751 -4.190688 1.050028 || H 1.444306 -4.593264 0.349285 || H 1.626821 -3.148608 1.372682 || C 3.092520 -3.837357 -1.734976 || H 3.349026 -3.279067 -2.643821 || H 2.398028 -4.640966 -2.015123 || H 4.012668 -4.307856 -1.364076 || C 3.356580 2.158298 -0.114539 || H 2.315115 2.189890 -0.445892 || C 3.434547 2.873302 1.259806 || H 2.830568 2.349359 2.010405 || H 3.072406 3.908452 1.177219 || H 4.465988 2.916525 1.632565 || C 4.212147 2.914799 -1.166324 || H 5.274779 2.908651 -0.890466 || H 3.893106 3.964004 -1.244498 || H 4.124218 2.457111 -2.160044 || C 2.511551 -0.245784 -3.230987 || H 3.360395 0.360496 -2.899635 || H 2.202531 0.084491 -4.227492 || H 2.869754 -1.278832 -3.318023 || C 1.340951 -0.157358 -2.251554 || C 0.046075 -0.188116 -2.842814 || H 0.045316 -0.206109 -3.927617 || C -1.228649 -0.395505 -2.241899 || C -2.355803 -0.767429 -3.206171 || H -2.048375 -0.603164 -4.242719 || H -3.267020 -0.194315 -3.009580 || H -2.622032 -1.825897 -3.094895 || C -2.774446 -0.728373 -0.417384 || C -2.986455 -2.093969 -0.060749 || C -4.264509 -2.494389 0.383305 || H -4.433623 -3.536056 0.646439 || C -5.319125 -1.577940 0.497225 || H -6.298958 -1.906446 0.835628 || C -5.091716 -0.230050 0.187059 || H -5.903311 0.486002 0.297124 || C -3.832022 0.217353 -0.264120 || C -1.870550 -3.144724 -0.115782 || H -0.942349 -2.642382 -0.408622 || C -1.643476 -3.781549 1.281103 || H -1.410047 -3.016450 2.030803 || H -0.809283 -4.493548 1.246924 || H -2.533740 -4.325752 1.622233 || C -2.159367 -4.249916 -1.166307 || H -3.077810 -4.800349 -0.922146 || H -1.333102 -4.973139 -1.195674 || H -2.277764 -3.831450 -2.173560 || C -3.651298 1.711731 -0.553659 || H -2.609418 1.871027 -0.845442 || C -3.918557 2.556497 0.721226 || H -3.710711 3.619786 0.532772 || H -3.294118 2.217379 1.556176 || H -4.966274 2.476761 1.038598 || C -4.556713 2.203274 -1.714293 || H -4.359034 1.656000 -2.644131 || H -4.389310 3.272304 -1.908547 || H -5.619258 2.072411 -1.471296 || C 0.813764 -0.828485 3.157799 || H 1.888443 -0.895207 2.935436 || H 0.352166 -1.765988 2.804670 || C 0.540003 -0.678538 4.688182 || H 0.493776 -1.648188 5.204307 || H 1.353376 -0.103537 5.152952 || C -0.808496 0.109469 4.792628 || H -0.678504 1.015388 5.401227 || H -1.594105 -0.489928 5.274214 || C -1.189652 0.486563 3.319019 || H -1.929858 -0.238048 2.942817 || H -1.665232 1.479192 3.269159 || C -0.174565 3.146177 -1.428742 || H -0.779735 2.517744 -2.084528 || H 0.854233 3.176368 -1.807711 || C -0.736962 4.552338 -1.178023 || H -0.411310 5.266722 -1.941420 || H -1.833230 4.532560 -1.168651 || C -0.187938 4.892132 0.230704 || H -0.771826 5.670136 0.733070 || H 0.851111 5.236897 0.160790 || C -0.267236 3.548297 0.977076 || H 0.542509 3.384441 1.689736 || H -1.229093 3.402670 1.476110 || N 1.568958 -0.095144 -0.919866 || N -1.469258 -0.311158 -0.912592 || C 0.127595 0.399320 2.486272 || O -0.154361 2.501227 -0.085706 || Mg 0.008088 0.444736 0.348413 || H 0.742203 1.281441 2.786552 ===================================================================== Method RB3LYP basis STO-3G results ===================================================================== Das 2010 Coordinates: Atom XYZ Mg 0.000000 0.000000 0.000000 || O 0.346568 0.772568 1.748970 || O 0.460871 1.654583 -0.877217 || O 0.387387 2.614789 3.211679 || O 0.124725 3.978185 -1.078781 || O 1.931303 -0.318373 0.264958 || H 2.395993 0.444011 -0.227749 || H 1.805128 0.117549 1.199989 || C 0.139034 2.029912 2.092252 || C -0.567001 3.007242 1.012449 || H -0.459414 4.056613 1.339460 || H -1.646767 2.760281 0.947924 || C 0.086056 2.836119 -0.469412 || O -0.346568 -0.772568 -1.748970 || O -0.460871 -1.654583 0.877217 || O -0.387387 -2.614789 -3.211679 || O -0.124725 -3.978185 1.078781 || O -1.931303 0.318373 -0.264958 || H -2.395993 -0.444011 0.227749 || H -1.805128 -0.117549 -1.199989 || C -0.139034 -2.029912 -2.092252 || C 0.567001 -3.007242 -1.012449 || H 0.459414 -4.056613 -1.339460 || H 1.646767 -2.760281 -0.947924 || C -0.086056 -2.836119 0.469412 ===================================================================== Janczak 2002 Coordinates: Atom XYZ Mg -0.015307 -0.000003 0.255750 || O 0.112764 0.000009 2.217883 || H 0.689099 0.783193 2.516418 || H 0.688858 -0.783331 2.516471 || N 1.392140 -1.401984 0.021757 || N -0.008551 -3.505341 -0.041106 || N -1.406901 -1.402092 0.005040 || N -3.508454 0.000597 -0.041147 || N -1.406418 1.402574 0.005049 || N -0.007357 3.505343 -0.041099 || N 1.392620 1.401505 0.021765 || N 3.495204 -0.000596 -0.032379 || C 2.796317 -1.193480 -0.026728 || C 3.499887 -2.502088 -0.091449 || C 4.868990 -2.845066 -0.149600 || H 5.641985 -2.064321 -0.150091 || C 5.205828 -4.210065 -0.207252 || H 6.262166 -4.508447 -0.251974 || C 4.201065 -5.214554 -0.210774 || H 4.499287 -6.270824 -0.258005 || C 2.835970 -4.877418 -0.156843 || H 2.054751 -5.649945 -0.162495 || C 2.493328 -3.508410 -0.095079 || C 1.184374 -2.804993 -0.032437 || C -1.200389 -2.805484 -0.033473 || C -2.511213 -3.509056 -0.085903 || C -2.855554 -4.877426 -0.134807 || H -2.075859 -5.651469 -0.137059 || C -4.222066 -5.212867 -0.180297 || H -4.521920 -6.269084 -0.217564 || C -5.224763 -4.207255 -0.180177 || H -6.281858 -4.504018 -0.217182 || C -4.885244 -2.841730 -0.134716 || H -5.656740 -2.059481 -0.136458 || C -3.515859 -2.501484 -0.085895 || C -2.808889 -1.192158 -0.033590 || C -2.808476 1.193112 -0.033587 || C -3.515002 2.502675 -0.085894 || C -4.884273 2.843365 -0.134722 || H -5.656021 2.061365 -0.136470 || C -5.223347 4.209002 -0.180177 || H -6.280344 4.506112 -0.217185 || C -4.220321 5.214284 -0.180288 || H -4.519827 6.270601 -0.217552 || C -2.853919 4.878399 -0.134792 || H -2.073974 5.652190 -0.137038 || C -2.510022 3.509914 -0.085893 || C -1.199435 2.805897 -0.033461 || C 1.185327 2.804585 -0.032436 || C 2.494518 3.507556 -0.095084 || C 2.837608 4.876449 -0.156858 || H 2.056642 5.649231 -0.162514 || C 4.202814 5.213136 -0.210795 || H 4.501386 6.269306 -0.258033 || C 5.207245 4.208315 -0.207271 || H 6.263683 4.506346 -0.251999 || C 4.869960 2.843428 -0.149609 || H 5.642699 2.062430 -0.150098 || C 3.500741 2.500898 -0.091453 || C 2.796727 1.192529 -0.026724 ===================================================================== Guzei 2005 Coordinates: Atom XYZ Mg -0.028871 0.012987 0.189613 || O -0.119604 -0.067861 2.153211 || H -0.680614 -0.861286 2.454627 || N 1.353645 1.424613 -0.072782 || N 3.471106 0.049138 -0.161071 || N 1.383532 -1.374519 -0.089297 || N 0.007635 -3.494834 -0.122361 || N -1.416213 -1.408537 -0.046777 || N -3.535370 -0.031744 -0.099103 || N -1.447758 1.391075 -0.075655 || N -0.072663 3.510452 -0.119352 || C 1.127864 2.824290 -0.117393 || C 2.428187 3.544978 -0.188592 || C 2.753082 4.918074 -0.245983 || H 1.962467 5.680967 -0.238857 || C 4.113716 5.272329 -0.311811 || H 4.398399 6.332472 -0.355593 || C 5.130300 4.280465 -0.324581 || H 6.182467 4.591808 -0.378167 || C 4.810493 2.910778 -0.271663 || H 5.592850 2.139535 -0.284629 || C 3.446677 2.551293 -0.201265 || C 2.758763 1.233286 -0.137111 || C 2.783508 -1.150959 -0.152957 || C 3.501976 -2.451577 -0.225717 || C 4.873962 -2.778505 -0.301592 || H 5.637585 -1.988679 -0.314136 || C 5.226092 -4.139735 -0.360632 || H 6.285153 -4.425790 -0.419029 || C 4.233283 -5.155716 -0.348023 || H 4.543069 -6.208564 -0.396916 || C 2.865089 -4.834272 -0.276063 || H 2.093132 -5.616006 -0.269197 || C 2.507437 -3.469363 -0.213022 || C 1.191539 -2.780190 -0.133325 || C -1.192768 -2.810020 -0.099692 || C -2.494160 -3.528492 -0.152949 || C -2.822423 -4.901170 -0.209283 || H -2.033254 -5.665526 -0.216718 || C -4.184148 -5.253028 -0.255900 || H -4.471200 -6.312576 -0.298677 || C -5.199507 -4.259434 -0.250824 || H -6.252792 -4.569183 -0.289606 || C -4.876857 -2.890641 -0.199116 || H -5.657877 -2.117905 -0.198385 || C -3.511369 -2.533148 -0.147959 || C -2.821621 -1.216258 -0.091089 || C -2.848531 1.167952 -0.101016 || C -3.569253 2.469956 -0.147500 || C -4.942091 2.797148 -0.186637 || H -5.706247 2.007760 -0.184629 || C -5.295003 4.159426 -0.228141 || H -6.355121 4.446009 -0.258084 || C -4.302102 5.174586 -0.233264 || H -4.612295 6.227918 -0.266984 || C -2.932132 4.852072 -0.197094 || H -2.159724 5.633375 -0.202866 || C -2.574491 3.487080 -0.152679 || C -1.256319 2.795983 -0.109595 || C 1.091616 -0.122431 2.993086 || H 1.728334 0.728771 2.688876 || H 1.653930 -1.068561 2.845591 || H 0.822760 -0.015552 4.063403 ===================================================================== Ballem 2004 Coordinates: Atom XYZ C 2.863047 -0.622614 -0.365374 || C 3.044740 -2.017115 -0.092380 || C 4.286084 -2.457752 0.416842 || H 4.429706 -3.525196 0.628623 || C 5.335965 -1.555065 0.658020 || H 6.295391 -1.916687 1.050592 || C 5.149339 -0.187212 0.400729 || H 5.969045 0.517122 0.592270 || C 3.922937 0.300223 -0.104461 || C 1.898351 -3.041121 -0.319795 || H 1.029930 -2.483960 -0.714578 || C 1.474719 -3.715238 1.027688 || H 2.301999 -4.308878 1.444508 || H 0.617274 -4.385112 0.860377 || H 1.184678 -2.954634 1.768319 || C 2.291708 -4.131766 -1.370787 || H 2.555215 -3.670996 -2.334492 || H 1.446018 -4.817542 -1.534129 || H 3.152242 -4.721199 -1.020103 || C 3.753775 1.818681 -0.378892 || H 2.708095 1.972776 -0.702306 || C 4.005180 2.663688 0.914282 || H 3.339499 2.339248 1.728486 || H 3.827468 3.731896 0.712793 || H 5.044821 2.550338 1.254992 || C 4.697290 2.309054 -1.528150 || H 5.752189 2.165230 -1.250509 || H 4.533902 3.380629 -1.722654 || H 4.505530 1.753258 -2.458183 || C 2.561315 -0.631681 -3.202308 || H 3.362050 0.117625 -3.083954 || H 2.240940 -0.623921 -4.254559 || H 3.011039 -1.618059 -2.993392 || C 1.362453 -0.333324 -2.285723 || C 0.061288 -0.295331 -2.863604 || H 0.067465 -0.445249 -3.954413 || C -1.254395 -0.157082 -2.326921 || C -2.453746 -0.207987 -3.288191 || H -2.110149 -0.175293 -4.332999 || H -3.140012 0.640947 -3.123512 || H -3.046536 -1.131351 -3.149819 || C -2.846055 -0.318023 -0.482420 || C -3.368201 -1.738864 -0.746526 || C -4.884251 -1.892295 -0.748579 || H -5.336416 -2.754263 -1.257807 || C -5.635369 -0.998261 -0.036504 || H -6.722806 -1.128222 0.062464 || C -5.027861 0.188047 0.532910 || H -5.656549 0.893857 1.089245 || C -3.646307 0.576175 0.199783 || C -2.526946 -2.933764 -0.222127 || H -1.480373 -2.588295 -0.125586 || C -3.011759 -3.429535 1.184257 || H -2.952620 -2.615619 1.922071 || H -2.380303 -4.262320 1.530734 || H -4.053832 -3.779058 1.130508 || C -2.552229 -4.116638 -1.250765 || H -3.574086 -4.505585 -1.374735 || H -1.911020 -4.938422 -0.895945 || H -2.182673 -3.785144 -2.233086 || C -3.209199 2.036994 0.485848 || H -2.143727 2.133972 0.200688 || C -3.344330 2.401405 2.001225 || H -2.997102 3.431696 2.175952 || H -2.739241 1.719753 2.617547 || H -4.391445 2.333600 2.330669 || C -4.031893 3.041161 -0.392579 || H -3.901315 2.816996 -1.462416 || H -3.698955 4.074576 -0.207441 || H -5.104567 2.978337 -0.155749 || C 1.413231 0.276907 3.017619 || H 2.013036 1.204191 3.012777 || H 2.029507 -0.505830 2.539083 || C 1.092903 -0.171989 4.494010 || H 1.841018 -0.886999 4.875808 || H 1.097007 0.699055 5.170252 || C -0.343221 -0.811045 4.439841 || H -1.041148 -0.229588 5.064972 || H -0.343421 -1.845806 4.821938 || C -0.778045 -0.739445 2.928387 || H -0.527659 -1.703119 2.448813 || H -1.870461 -0.608069 2.835563 || C 0.037721 3.001172 -1.588730 || H -0.573675 2.342202 -2.237571 || H 1.091323 2.984659 -1.946302 || C -0.494013 4.471144 -1.482657 || H 0.091158 5.142026 -2.131367 || H -1.550672 4.523745 -1.787953 || C -0.334479 4.840086 0.036765 || H -1.315562 5.047859 0.491887 || H 0.311592 5.720365 0.181697 || C 0.310745 3.567819 0.683535 || H 1.415589 3.672988 0.749472 || H -0.089896 3.318698 1.685593 || N 1.549126 -0.142650 -0.874103 || N -1.470908 -0.025922 -0.913188 || C 0.034659 0.437671 2.285865 || O -0.033186 2.444224 -0.217704 || Mg 0.047533 0.534540 0.268032 || H -0.411844 1.356012 2.722350 ===================================================================== Calculated Fluoroquinolone Zwitterion Geometries ===================================================================== Method B3LYP basis 6-311+G(2d,2p) SCRF=(solvent=Water) ===================================================================== H2O Thermal Free Energy = -76.465371 Coordinates: Atom XYZ O 0.000000 0.000000 0.110812 || H 0.000000 0.783976 -0.443248 || H 0.000000 -0.783976 -0.443248 =====================================================================Mg(H2O)6 Thermal Free Energy = -658.694538 Coordinates: Atom XYZ Mg 0.000130 0.000106 0.000032 || O 1.280550 -1.373609 -0.904889 || H 1.164498 -1.781313 -1.771123 || H 2.067827 -1.760567 -0.503972 || O -1.117639 -1.559153 0.813506 || H -0.942542 -2.502479 0.715914 || H -1.897598 -1.464225 1.372829 || O -1.226790 -0.009868 -1.684899 || H -1.942051 -0.633108 -1.859155 || H -1.124542 0.542125 -2.469238 || O 1.117381 1.559367 -0.813613 || H 0.942426 2.502654 -0.715454 || H 1.897106 1.464629 -1.373294 || O -1.280571 1.373825 0.904743 || H -2.065459 1.763758 0.502022 || H -1.166666 1.778850 1.772519 || O 1.226858 0.009424 1.685119 || H 1.126369 -0.545252 2.467814 || H 1.940763 0.633769 1.861020 =====================================================================Ciprofloxacin-3H2O Thermal Free Energy = -1377.849959 Coordinates: Atom XYZ F -3.004541 -2.836961 -0.603292 || O 2.032952 -2.214405 -0.352112 || C -0.526963 0.341723 0.112378 || O 4.308120 -1.180022 0.534693 || C -2.747691 -0.531362 -0.118538 || C 2.286882 0.055219 0.087441 || C 1.717990 1.275529 0.257446 || C -0.006779 -0.917428 -0.133736 || C 1.506692 -1.086247 -0.133680 || C -0.850119 -1.984925 -0.381991 || N -4.215108 -0.449969 -0.213052 || C -4.703506 0.949665 -0.191219 || C -6.193513 0.910882 -0.585063 || N -6.960851 0.088644 0.378794 || C -6.384933 -1.268125 0.479840 || C -4.894494 -1.183131 0.872427 || N 0.390746 1.446706 0.298532 || C -1.909522 0.552742 0.162326 || O 4.378433 0.990378 -0.297473 || C 3.802169 -0.050098 0.115180 || C -0.140020 2.776227 0.526758 || C -0.865687 3.592457 -0.555153 || C 0.529010 4.027013 -0.066404 || C -2.186662 -1.793940 -0.370684 || H -0.443681 -2.952686 -0.584632 || H -2.303191 1.522640 0.388622 || H -0.511705 2.869046 1.525296 || H -0.896520 3.147084 -1.528090 || H -1.760983 4.150659 -0.378772 || H 1.330481 3.957353 -0.773469 || H 0.677414 4.858974 0.584205 || H 2.350156 2.128012 0.371373 || H -4.491392 -2.173848 0.948010 || H -4.768790 -0.686956 1.816420 || H -6.456070 -1.760622 -0.468587 || H -6.927300 -1.829013 1.214351 || H -6.267836 0.481866 -1.560762 || H -6.596109 1.904276 -0.597457 || H -4.162296 1.543864 -0.898432 || H -4.577541 1.380120 0.788524 || H -7.912842 0.021626 0.069128 || H -6.928966 0.520567 1.275523 || O 6.692109 1.206364 -0.464940 || H 6.963113 1.989379 -0.025093 || H 5.765162 1.120401 -0.398111 || O 7.705948 -0.654981 0.564223 || H 8.575162 -0.757030 0.226360 || H 7.306562 0.088543 0.154933 || O 6.324232 -2.385930 -0.085837 || H 6.919623 -1.770772 0.217324 || H 5.523422 -1.906943 0.160644 =====================================================================Fleroxacin-3H2O Thermal Free Energy = -1577.613121 Coordinates: Atom XYZ F -2.647357 -3.030137 0.451925 || F -2.130897 1.618205 -0.574156 || F 1.273352 3.541626 1.111239 || N 0.764629 1.314123 -0.553137 || N -3.897081 -0.624413 0.248077 || N -6.619567 0.221312 -0.171353 || C 4.147662 -0.254254 -0.093005 || C 2.630765 -0.112310 -0.219648 || C 1.827217 -1.229518 -0.040736 || C 0.318863 -1.053505 -0.071527 || C -0.195666 0.212920 -0.310795 || C 2.095871 1.108229 -0.497897 || C 0.284970 2.663780 -0.851518 || C 0.091614 3.437527 0.464852 || C -1.601553 0.406091 -0.295981 || C -2.430553 -0.699185 0.037071 || C -1.851708 -1.966635 0.211421 || C -0.515374 -2.139421 0.150389 || C -4.635773 -1.020381 -0.956443 || C -6.138856 -1.098000 -0.602495 || C -5.833540 0.684745 0.984282 || C -4.329641 0.731770 0.618884 || C -8.043493 0.120184 0.211468 || O 4.592072 -1.411116 0.238198 || O 4.809818 0.806745 -0.330449 || O 2.339983 -2.359873 0.150119 || H 2.756459 1.931955 -0.668780 || H -0.645183 2.603021 -1.371863 || H 1.003906 3.171760 -1.462636 || H -0.282412 4.415680 0.250147 || H -0.607509 2.915202 1.084677 || H -0.096284 -3.115953 0.280174 || H -4.300909 -1.983544 -1.281062 || H -4.474265 -0.307224 -1.736334 || H -6.695902 -1.414410 -1.459011 || H -6.274162 -1.804810 0.191916 || H -5.970750 0.007379 1.801611 || H -6.166838 1.661002 1.269051 || H -4.170120 1.400229 -0.202088 || H -3.771876 1.070834 1.465726 || H -8.616582 -0.222046 -0.625277 || H -8.401662 1.079673 0.520257 || H -8.146134 -0.575475 1.020913 || H -6.516472 0.870899 -0.923280 || O 6.834302 -2.252495 0.399437 || H 7.465707 -1.604677 0.158032 || H 5.951388 -1.881485 0.323524 || O 8.370138 -0.572841 -0.174588 || H 7.900413 0.229267 -0.044659 || H 9.138195 -0.624779 0.394026 || O 7.088921 1.375993 0.153928 || H 6.179978 1.117859 -0.015972 || H 7.342584 2.071714 -0.458360 =====================================================================Lomefloxacin-3H2O Thermal Free Energy = -1478.347765 Coordinates: Atom XYZ F -2.742727 -2.618156 -0.367558 || F -2.081609 2.088254 0.091685 || O 4.896963 1.015974 -0.172713 || O 4.611868 -1.184463 0.569675 || O 2.262572 -2.123231 -0.135592 || N 0.806499 1.692263 -0.038285 || N -3.897112 -0.284880 -0.418234 || N -6.701379 0.132077 -0.330772 || C 2.136136 1.425378 0.004083 || C 2.658792 0.160824 0.037174 || C 1.803541 -0.952251 -0.064636 || C 0.290015 -0.710977 -0.117345 || C -0.579797 -1.785826 -0.226138 || C -1.899998 -1.568206 -0.269320 || C -2.438258 -0.276101 -0.224801 || C -1.589464 0.839728 -0.054311 || C -0.191768 0.602030 -0.064526 || C -4.648885 -0.653910 0.800414 || C -6.058316 -1.042255 0.301455 || C -6.942854 -1.560368 1.462020 || C -5.854735 0.668032 -1.422553 || C -4.445350 0.997607 -0.896115 || C 0.411806 3.112121 -0.073683 || C 0.169214 3.648517 1.352733 || C 4.204775 -0.014357 0.164381 || H 2.804189 2.249095 0.006223 || H -0.199382 -2.785720 -0.277607 || H -4.680309 0.156900 1.509781 || H -4.194332 -1.499139 1.273839 || H -5.947607 -1.824169 -0.419408 || H -7.902358 -1.840489 1.075068 || H -7.064855 -0.794528 2.196883 || H -6.478647 -2.415509 1.912496 || H -5.752294 -0.069199 -2.192994 || H -6.313872 1.546763 -1.826629 || H -3.847156 1.386635 -1.694179 || H -4.477195 1.730432 -0.106327 || H -0.483166 3.223495 -0.646385 || H 1.203897 3.670272 -0.529382 || H -0.073287 4.690672 1.301166 || H 1.053119 3.518221 1.943224 || H -0.640886 3.115448 1.803717 || H -7.588074 -0.141714 -0.708211 || H -6.831548 0.840615 0.356818 || O 7.243799 1.185058 -0.562945 || H 7.620441 1.873080 0.014292 || H 6.297976 1.078412 -0.361564 || O 8.416963 -0.971267 -0.193470 || H 9.061723 -0.904490 0.536232 || H 7.942376 -0.098962 -0.342928 || O 6.694412 -2.455244 0.295886 || H 7.414662 -1.880187 0.112490 || H 5.877823 -1.907595 0.397544 =====================================================================Moxifloxacin-3H2O Thermal Free Energy = -1609.066491 Coordinates: Atom XYZ F 2.116875 -3.143162 -1.116516 || N -1.143354 1.213627 -0.140968 || N 3.341951 -0.740299 -0.238197 || N 6.526338 1.072497 -0.515809 || O -5.122110 -1.258960 0.387998 || O -5.245182 0.809457 -0.476425 || O -2.778758 -2.433615 -1.071193 || O 1.651293 1.331667 0.486099 || C -2.484527 0.999570 -0.111377 || C -3.110136 -0.198182 -0.301755 || C -2.316404 -1.343958 -0.692738 || C -0.857526 -1.127897 -0.631657 || C -0.008063 -2.213165 -0.876140 || C 1.344564 -2.069244 -0.791882 || C 1.971803 -0.869644 -0.382918 || C 1.107291 0.202917 -0.080862 || C -0.288090 0.117756 -0.295683 || C -4.615829 -0.232698 -0.124859 || C -0.676168 2.596624 -0.143058 || C -0.010081 3.150137 -1.364727 || C -1.396965 3.608013 -0.992117 || C 1.743274 1.259547 1.921749 || C 4.058041 0.473342 -0.658386 || C 5.507070 -0.013161 -0.782076 || C 6.706008 1.475838 0.933539 || C 6.954887 0.246418 1.790041 || C 5.812076 -0.759725 1.648781 || C 5.617193 -1.196793 0.190087 || C 4.269842 -1.875056 -0.065025 || H -3.078647 1.880822 0.066215 || H -0.436549 -3.161501 -1.162438 || H -0.309542 2.937673 0.812433 || H 0.074767 2.497955 -2.221579 || H 0.826852 3.814683 -1.213074 || H -1.528032 4.593061 -0.569702 || H -2.211476 3.273776 -1.616852 || H 0.749875 1.192829 2.367628 || H 2.227787 2.177695 2.241832 || H 2.338312 0.399627 2.229426 || H 3.959847 1.277519 0.068734 || H 3.680769 0.848203 -1.610221 || H 5.706301 -0.343987 -1.797801 || H 5.801706 1.998432 1.231742 || H 7.534789 2.177636 0.951461 || H 7.053139 0.575470 2.823685 || H 7.907270 -0.211390 1.513015 || H 4.890918 -0.317539 2.033013 || H 6.013006 -1.642616 2.254333 || H 6.434869 -1.853638 -0.104876 || H 4.330200 -2.499062 -0.956246 || H 3.959306 -2.499990 0.770065 || H 7.426747 0.749609 -0.871924 || H 6.296506 1.896743 -1.071683 || O -7.859734 1.172269 -0.639181 || H -6.881412 0.993236 -0.533580 || H -7.946762 2.127187 -0.710998 || O -9.370128 0.031784 1.326053 || H -8.868118 0.467477 0.598889 || H -10.082137 -0.451430 0.896500 || O -7.209384 -1.678158 2.157371 || H -6.519006 -1.474811 1.492425 || H -7.975247 -1.135366 1.903644 =====================================================================Norfloxacin-3H2O Thermal Free Energy = -1339.779164 Coordinates: Atom XYZ F -3.415325 -2.769070 0.133579 || N 0.370864 1.373741 -0.155307 || N -4.434019 -0.303607 -0.296455 || N -7.130458 0.639561 0.003190 || O 4.514785 -1.126994 -0.440520 || O 4.733908 0.937069 0.389737 || O 1.815729 -2.411475 0.219015 || C 1.721217 1.163656 -0.069187 || C 2.313200 -0.058090 0.018367 || C 1.391113 -1.223677 0.102843 || C -1.161768 -2.043868 0.164888 || C -2.503850 -1.767193 0.069742 || C -2.969933 -0.459566 -0.102928 || C -2.044254 0.601556 -0.098548 || C -0.641398 0.307915 -0.051883 || C -0.186713 -0.996088 0.077145 || C 3.970532 -0.090383 -0.013311 || C -0.065274 2.745506 -0.382316 || C -0.373602 3.426293 0.952003 || C -4.798626 1.066691 -0.696822 || C -6.279750 1.062853 -1.125701 || C -6.696014 -0.674705 0.499691 || C -5.210603 -0.611016 0.910874 || H -0.862284 -3.059515 0.302399 || H -2.389991 1.617841 -0.157874 || H 0.490787 3.390564 1.579204 || H -0.645259 4.444341 0.772456 || H -1.184358 2.918540 1.431855 || H 0.720651 3.268257 -0.886746 || H -0.945326 2.748954 -0.992618 || H 2.355357 2.010203 -0.086272 || H -5.054352 0.136436 1.663293 || H -4.911693 -1.562539 1.296826 || H -7.298478 -0.948224 1.340102 || H -6.809746 -1.407119 -0.274121 || H -6.575636 2.043484 -1.435113 || H -6.398898 0.378284 -1.937417 || H -4.650192 1.740526 0.128403 || H -4.194749 1.380459 -1.517766 || H -7.050642 1.306305 0.741647 || H -8.084101 0.586850 -0.299405 || O 6.871397 -1.809105 -0.363178 || H 7.539317 -1.190261 -0.265644 || H 5.952006 -1.457297 -0.372721 || O 8.574046 -0.231571 -0.114542 || H 8.115125 0.587722 0.000497 || H 9.165719 -0.179828 -0.843296 || O 7.173261 1.652941 0.182815 || H 6.190920 1.322234 0.221647 || H 7.368357 2.091335 1.012697 =====================================================================Ofloxacin-3H2O Thermal Free Energy = -1492.413964 Coordinates: Atom XYZ F -2.923206 -2.718016 -0.649949 || O 2.083332 -2.753159 -0.588477 || O 4.644485 -1.806393 0.615646 || O 4.922066 0.242629 -0.238303 || O -1.792150 1.702381 0.602454 || N 0.928002 1.063531 0.353873 || N -3.786780 -0.221894 -0.039587 || N -6.597387 0.328801 0.100239 || C 4.208070 -0.727633 0.141194 || C 2.232599 0.723062 0.307088 || H 2.927473 1.529614 0.487882 || C 2.704605 -0.538164 0.061190 || C 1.767728 -1.600212 -0.252228 || C -0.654851 -2.166307 -0.431408 || H -0.374883 -3.176910 -0.684520 || C -1.967606 -1.792838 -0.377145 || C -2.404337 -0.492978 -0.049619 || C -1.411155 0.445559 0.234367 || C -0.043387 0.101495 0.129781 || C 0.341019 -1.212130 -0.181428 || C 0.518476 2.468516 0.561124 || H 1.269797 2.923987 1.204458 || C -0.794272 2.441111 1.327407 || H -0.657691 1.985388 2.309252 || H -1.195415 3.442248 1.447037 || C 0.432620 3.232337 -0.759808 || H 1.388427 3.204140 -1.280127 || H 0.179720 4.274066 -0.565214 || H -0.329152 2.808453 -1.412388 || C -8.015557 0.177841 -0.354074 || H -8.385609 1.150698 -0.660688 || H -8.604706 -0.206802 0.471816 || H -8.036493 -0.514734 -1.188898 || C -4.580804 -0.802210 1.040691 || H -4.532803 -0.185499 1.948116 || H -4.195821 -1.785247 1.296520 || C -6.025339 -0.976080 0.600184 || H -6.100883 -1.679824 -0.224580 || H -6.650402 -1.310879 1.423069 || C -5.719628 0.915219 -0.979792 || H -6.145787 1.875687 -1.255640 || H -5.774793 0.235088 -1.825876 || C -4.292839 1.072958 -0.476479 || H -3.689171 1.443750 -1.300496 || H -4.264137 1.827868 0.316317 || H -6.600296 0.986017 0.882170 || O 7.425341 -1.830269 0.868298 || H 7.801502 -1.010816 0.510451 || H 6.453073 -1.753645 0.743507 || O 6.576232 2.219459 -0.958704 || H 5.884917 1.551049 -0.750059 || H 6.514803 2.373989 -1.906152 || O 8.713134 0.608694 -0.159007 || H 9.253241 0.387511 -0.923735 || H 8.015519 1.209860 -0.495885 =====================================================================Pefloxacin-3H2O Thermal Free Energy = -1379.072741 Coordinates: Atom XYZ F 2.732139 -2.744871 -0.486483 || O -4.533628 -1.372482 -0.721588 || O -4.755235 0.964289 -0.457029 || O -2.290979 -2.335460 -0.961078 || N -0.926591 1.436278 -0.175798 || N 3.792632 -0.284216 -0.066228 || N 6.426785 0.422406 0.811819 || C -2.208717 1.183238 -0.372244 || C -2.664241 -0.060959 -0.594646 || C -1.837561 -1.177146 -0.701595 || C -0.363356 -0.939803 -0.491902 || C 0.537699 -1.979784 -0.579622 || C 1.851813 -1.732883 -0.392553 || C 2.326680 -0.432937 -0.141553 || C 1.414733 0.622620 0.014678 || C 0.060745 0.360327 -0.227736 || C -0.523045 2.816854 0.094452 || C -0.045097 3.520268 -1.198650 || C -4.134978 -0.207942 -0.633055 || C 4.206455 1.143956 -0.045162 || C 5.733375 1.171103 -0.263001 || C 5.917846 -0.964738 0.883937 || C 4.388157 -0.959214 1.106620 || C 7.884182 0.402376 0.531081 || H -2.915828 1.988510 -0.342799 || H 0.193467 -2.977550 -0.762581 || H 1.736934 1.613650 0.251510 || H 0.276386 2.812877 0.801501 || H -1.363256 3.342804 0.499779 || H 0.805910 3.003339 -1.592665 || H 0.226284 4.529553 -0.966930 || H -0.829839 3.518321 -1.923964 || H 3.948159 1.602693 0.897752 || H 3.717006 1.682285 -0.830314 || H 5.940545 0.712146 -1.208508 || H 6.082565 2.184153 -0.275709 || H 6.403279 -1.484370 1.684862 || H 6.122247 -1.469445 -0.040850 || H 4.029960 -1.969499 1.161865 || H 4.132355 -0.455885 2.022316 || H 8.394063 -0.137131 1.303892 || H 8.258034 1.406208 0.496239 || H 8.066983 -0.074742 -0.411415 || H 6.257690 0.873660 1.687674 || O -6.753537 1.725535 0.762816 || H -5.958964 1.410137 0.273109 || H -6.647524 2.535819 1.310082 || O -7.310862 -0.084487 1.834030 || H -6.947534 0.631956 1.502894 || H -8.193331 -0.036656 1.459690 || O -6.175945 -2.037143 0.796093 || H -5.508169 -1.766890 0.178991 || H -6.573113 -1.267411 1.253144 =====================================================================Sparfloxacin-3H2O Thermal Free Energy = -1611.086486 Coordinates: Atom XYZ F -1.866791 1.745252 -0.568126 || F -2.486168 -2.627525 1.195241 || O 5.030552 1.014000 -0.162120 || O 5.029792 -1.338970 -0.614398 || O 2.659005 -2.112597 0.194699 || N 0.913601 1.517452 -0.481128 || N 0.292510 -2.960919 1.177593 || N -3.651869 -0.219132 -0.216697 || N -6.518940 -0.074851 -0.197502 || C 2.258395 1.313632 -0.620705 || C 2.866119 0.080224 -0.351109 || C 2.092177 -1.014281 0.008371 || C 0.571069 -0.831817 0.177099 || C 0.025919 0.389696 -0.171214 || C -1.354364 0.555804 -0.197691 || C -2.223577 -0.491969 0.127023 || C -1.682871 -1.672022 0.686809 || C -0.265497 -1.847352 0.682623 || C -4.355150 0.609074 0.773157 || C -5.667368 1.083281 0.092253 || C -5.787797 -1.015239 -1.055928 || C -4.464314 -1.439465 -0.367407 || C -6.673752 -2.244083 -1.326478 || C -6.433668 2.060495 1.001668 || C 0.280871 2.869330 -0.629397 || C -0.385109 3.641937 0.537791 || C 0.912030 4.187165 -0.085511 || C 4.433159 -0.111917 -0.388111 || H 2.864761 2.133102 -0.958249 || H 1.290221 -3.060363 1.183073 || H -0.283276 -3.697044 1.528186 || H -3.760080 1.457849 1.020629 || H -4.561556 0.049685 1.663438 || H -5.413541 1.587775 -0.816590 || H -5.546654 -0.547210 -1.986788 || H -4.657602 -1.884000 0.589570 || H -3.955500 -2.142051 -0.985971 || H -6.133676 -2.947464 -1.921401 || H -6.952200 -2.696147 -0.398855 || H -7.556056 -1.934191 -1.850414 || H -6.722746 1.562276 1.900964 || H -7.308766 2.406182 0.487997 || H -5.805934 2.892381 1.237108 || H -0.198274 2.960667 -1.577028 || H -0.285149 3.201304 1.508369 || H -1.334833 4.135158 0.456717 || H 0.916057 5.030379 -0.743989 || H 1.785553 4.193214 0.531951 || H -6.763995 -0.527366 0.658050 || H -7.352139 0.227647 -0.665691 || O 7.060922 1.156009 1.181334 || H 6.251800 1.117268 0.608063 || H 7.379937 2.069957 1.218799 || O 7.504716 -2.007730 -1.168085 || H 6.499531 -1.755395 -0.946645 || H 8.109710 -1.387019 -0.637331 || O 8.826566 -0.391659 0.254328 || H 8.118668 0.228852 0.625991 || H 9.535170 0.139784 -0.195370 =====================================================================Compound 1-3H2O Thermal Free Energy = -1412.513055 Coordinates: Atom XYZ O 2.356698 -2.042010 -0.612976 || C -0.187912 0.450652 0.169611 || O 4.643314 -1.336500 0.440809 || C -2.429602 -0.468477 -0.065567 || C 2.714158 0.133239 0.166748 || C 2.126431 1.358561 0.354796 || C 0.338612 -0.763803 -0.230820 || C 1.871170 -0.942246 -0.242607 || C -0.514854 -1.796394 -0.631369 || N -3.903185 -0.525448 -0.151637 || C -4.568097 0.750731 -0.478624 || C -6.040095 0.401106 -0.806955 || N -6.692874 -0.190304 0.379650 || C -5.952257 -1.387280 0.824449 || C -4.480102 -1.027799 1.105918 || N 0.779148 1.559950 0.281581 || C -1.594352 0.569796 0.416547 || O 5.089568 0.942538 0.449781 || C 4.296366 -0.093831 0.376555 || C 0.297603 2.934691 0.255285 || C -0.384088 3.495550 -1.007790 || C 1.067042 3.890583 -0.702683 || C -1.852259 -1.639436 -0.549811 || H -0.112222 -2.711353 -1.005596 || H -0.030277 3.303781 1.203964 || H -0.589752 2.784823 -1.783131 || H -1.185975 4.201871 -0.982950 || H 1.814042 3.523386 -1.381832 || H 1.342688 4.853761 -0.337297 || H 2.746255 2.197657 0.577369 || H -3.957274 -1.909609 1.418674 || H -4.405107 -0.287193 1.878823 || H -5.977405 -2.127059 0.050963 || H -6.408534 -1.778696 1.709745 || H -6.049841 -0.307970 -1.611252 || H -6.572046 1.281089 -1.101192 || H -4.108008 1.195331 -1.339252 || H -4.507941 1.443119 0.339290 || C -8.077409 -0.583383 0.033083 || H -8.555450 -1.005535 0.892237 || H -8.623525 0.277415 -0.291987 || H -8.056254 -1.309644 -0.755133 || N -2.754005 -2.722139 -0.973165 || H -3.607830 -2.326921 -1.318286 || H -2.320422 -3.259121 -1.691157 || C -2.168973 1.767204 1.196146 || H -1.439904 2.103666 1.909338 || H -2.408834 2.563534 0.531108 || H -3.053669 1.455690 1.717022 || H -6.703861 0.483837 1.114885 || O 7.438982 1.056708 -0.375998 || H 7.930847 1.726089 0.089207 || H 6.488803 1.010530 -0.042023 || O 8.539737 -1.149499 -0.168291 || H 9.267652 -1.201148 0.462159 || H 8.091472 -0.272060 -0.175373 || O 6.777657 -2.592322 0.448002 || H 7.507061 -2.051597 0.189722 || H 5.945791 -2.040191 0.428859 =====================================================================Compound 3-3H2O Thermal Free Energy = -1357.151558 Coordinates: Atom XYZ O 2.334826 -2.047058 -0.660319 || C -0.312580 0.299700 0.158449 || O 4.586588 -1.214461 0.589854 || C -2.510315 -0.709927 -0.059234 || C 2.593292 0.153805 0.180684 || C 1.934061 1.323427 0.396923 || C 0.260667 -0.872010 -0.276238 || C 1.805190 -0.973840 -0.271482 || C -0.547925 -1.939772 -0.702153 || N -3.955945 -0.546200 0.176236 || C -4.656414 -1.846155 0.120655 || C -6.087704 -1.611542 0.654773 || N -6.792449 -0.645347 -0.223065 || C -6.039774 0.629821 -0.285038 || C -4.604835 0.357710 -0.807562 || N 0.595129 1.463580 0.311708 || C -1.699535 0.334872 0.404485 || O 5.011379 1.080007 0.382392 || C 4.183984 0.033728 0.406384 || C 0.044301 2.823019 0.338392 || C -0.652306 3.363329 -0.918732 || C 0.782508 3.827383 -0.571801 || C -1.914968 -1.841506 -0.653136 || H -0.089024 -2.826906 -1.076887 || H -0.325535 3.104676 1.301628 || H -0.818654 2.670451 -1.705580 || H -1.461090 4.065576 -0.883149 || H 1.556440 3.522686 -1.252341 || H 1.011385 4.794468 -0.172495 || H 2.498855 2.176573 0.659691 || H -4.065737 1.289186 -0.855287 || H -4.624225 -0.077831 -1.784629 || H -5.971208 1.059647 0.687712 || H -6.543817 1.306387 -0.946382 || H -6.018758 -1.223306 1.643839 || H -6.625861 -2.537633 0.662692 || H -4.153197 -2.553100 0.751916 || H -4.677045 -2.229032 -0.880939 || C -8.143266 -0.379350 0.346464 || H -8.661735 0.318579 -0.280591 || H -8.698399 -1.297010 0.383397 || H -8.052721 0.022336 1.330768 || C -2.372701 1.490545 1.186704 || H -1.700938 1.833912 1.948866 || H -2.617006 2.296759 0.536053 || H -3.269886 1.119566 1.650549 || H -2.518691 -2.634805 -1.044535 || H -6.878997 -1.024305 -1.135844 || O 7.424841 1.041092 -0.404025 || H 7.868912 1.759492 0.049015 || H 6.428606 1.057160 -0.079404 || O 8.540025 -1.157452 -0.159537 || H 9.250777 -1.285362 0.492379 || H 8.069166 -0.269992 -0.170298 || O 6.662066 -2.586097 0.250586 || H 7.460997 -2.064513 0.065312 || H 5.852364 -1.985576 0.367556 =====================================================================Compound 4-3H2O Thermal Free Energy = -1456.427385 Coordinates: Atom XYZ O -2.451237 -1.965857 0.459516 || C 0.211595 0.421281 -0.146051 || O -4.645808 -1.071757 -0.772397 || C 2.401813 -0.599369 0.072976 || C -2.692509 0.281901 -0.256877 || C -2.026759 1.460858 -0.407434 || C -0.368868 -0.765431 0.220159 || C -1.908958 -0.864592 0.151962 || C 0.427511 -1.845326 0.641648 || N 3.840238 -0.392372 -0.174759 || C 4.556634 -1.660700 -0.412791 || C 5.931697 -1.280652 -0.991180 || N 6.693235 -0.479193 -0.004618 || C 5.922367 0.728271 0.378986 || C 4.534997 0.325225 0.926396 || N -0.681900 1.586808 -0.273645 || C 1.601718 0.466553 -0.344487 || O -5.143615 1.178711 -0.424493 || C -4.293033 0.166262 -0.504646 || C -0.143369 2.935847 -0.220486 || C 0.519101 3.437544 1.073797 || C -0.906512 3.901996 0.735714 || C 1.796759 -1.751235 0.630861 || H -0.046035 -2.739993 0.977788 || H 0.225494 3.308242 -1.155156 || H 0.671165 2.694895 1.832088 || H 1.351231 4.106753 1.099327 || H -1.690433 3.554139 1.382166 || H -1.135300 4.884689 0.382941 || H -2.587171 2.318481 -0.650727 || H 3.986622 1.208656 1.199289 || H 4.626067 -0.299270 1.798544 || H 5.775081 1.344922 -0.484756 || H 6.467704 1.278556 1.119340 || H 5.772968 -0.700878 -1.879304 || H 6.487233 -2.161779 -1.238017 || H 4.018064 -2.256577 -1.122494 || H 4.659733 -2.227066 0.498677 || C 7.987570 -0.070341 -0.599981 || H 8.544332 0.504234 0.111002 || H 8.549453 -0.941226 -0.869651 || H 7.812791 0.522528 -1.475130 || C 2.299867 1.656195 -1.057351 || H 1.643628 2.054922 -1.803450 || H 2.547843 2.419442 -0.355366 || H 3.197439 1.298927 -1.528468 || F 2.539354 -2.763339 1.124718 || H 6.854379 -1.035032 0.809786 || O -7.565167 0.988773 0.364197 || H -8.068543 1.679008 -0.118634 || H -6.572723 1.037689 0.058421 || O -6.583154 -2.555176 -0.245066 || H -7.369056 -2.051445 -0.098040 || H -5.803437 -1.964139 -0.460546 || O -8.542714 -1.299170 0.121520 || H -9.253299 -1.469094 -0.511518 || H -8.136588 -0.376135 0.157077 =====================================================================Compound 5-3H2O Thermal Free Energy = -1417.143921 Coordinates: Atom XYZ O 2.313818 -2.168996 -0.268098 || C -0.306560 0.341909 0.129349 || O 4.714074 -1.181066 0.288912 || C -2.550124 -0.561521 -0.112893 || C 2.623583 0.128271 0.151881 || C 1.975890 1.338076 0.287778 || C 0.240164 -0.903321 -0.094420 || C 1.795742 -1.031903 -0.072071 || C -0.621113 -1.995926 -0.335969 || N -4.025227 -0.487069 -0.233207 || C -4.515940 0.906473 -0.227006 || C -6.013550 0.878995 -0.596552 || N -6.772361 0.082776 0.388250 || C -6.204667 -1.272451 0.484965 || C -4.709391 -1.193937 0.858593 || N 0.611222 1.463648 0.304817 || C -1.715736 0.531745 0.171565 || O 5.045667 1.047800 0.171597 || C 4.246011 0.003629 0.215561 || C 0.050898 2.787981 0.505671 || C -0.679871 3.580543 -0.597066 || C 0.701028 4.041326 -0.099939 || C -1.974238 -1.818282 -0.344773 || H -0.222124 -2.969328 -0.519039 || H -0.339100 2.889520 1.497461 || H -0.694405 3.122991 -1.563440 || H -1.585859 4.127159 -0.435350 || H 1.511411 3.973041 -0.796974 || H 0.833095 4.883391 0.542447 || H 2.557816 2.219847 0.381526 || H -4.314536 -2.184579 0.946162 || H -4.572722 -0.679620 1.789649 || H -6.296367 -1.766889 -0.460361 || H -6.739176 -1.824761 1.230033 || H -6.115134 0.436057 -1.563628 || H -6.403840 1.876101 -0.614642 || H -3.982543 1.487008 -0.947325 || H -4.376648 1.341109 0.746629 || C -8.178789 -0.007320 -0.050147 || H -8.738327 -0.592308 0.650029 || H -8.600174 0.974166 -0.110663 || H -8.221954 -0.472809 -1.015565 || F -2.789524 -2.872523 -0.577686 || H -2.132332 1.494320 0.393637 || H -6.716061 0.522063 1.283186 || O 7.428190 0.945144 -0.636450 || H 7.833748 1.797109 -0.592146 || H 6.474759 0.986229 -0.313087 || O 6.936111 -2.142167 -0.094299 || H 7.659175 -1.617684 0.160565 || H 6.062978 -1.650305 0.053762 || O 8.661003 -0.701724 0.462404 || H 9.531280 -0.892927 0.090708 || H 8.226402 0.040664 0.106878 =====================================================================Mg(H2O)4-Ciprofloxacin Thermal Free Energy = -1654.278977 Coordinates: Atom XYZ F 2.344457 -2.871558 0.277050 || O -2.234058 -1.015140 0.047308 || C 0.828828 0.931069 -0.129901 || O -4.316918 0.859633 -0.170753 || C 2.762144 -0.544979 -0.013826 || C -1.966820 1.352682 -0.220521 || C -1.040916 2.367502 -0.312420 || C -0.051584 -0.163615 -0.040783 || C -1.496150 0.010726 -0.063454 || C 0.498372 -1.452136 0.081065 || N 4.139417 -0.784297 0.056511 || C 5.018860 0.352936 0.316928 || C 6.359305 -0.132498 0.844810 || N 6.979840 -1.110370 -0.119259 || C 6.046546 -2.248716 -0.443572 || C 4.720416 -1.700757 -0.936126 || N 0.290819 2.211596 -0.246335 || C 2.217019 0.728535 -0.127433 || O -3.677673 2.969370 -0.478234 || C -3.424397 1.768778 -0.297765 || C 1.166359 3.367534 -0.391598 || C 1.949633 3.871124 0.789928 || C 0.798599 4.674119 0.244565 || C 1.849141 -1.621491 0.100600 || H -0.157266 -2.302858 0.182445 || H 2.869893 1.576557 -0.228140 || H 1.645010 3.402933 -1.360294 || H 1.791244 3.372692 1.734780 || H 2.960339 4.205073 0.609461 || H -0.095429 4.721260 0.847418 || H 1.005005 5.565764 -0.327396 || H -1.394795 3.376263 -0.442811 || H 4.057296 -2.540092 -1.107936 || H 4.859516 -1.183992 -1.894102 || H 5.925236 -2.823631 0.469957 || H 6.526585 -2.861751 -1.199959 || H 6.243314 -0.658920 1.787652 || H 7.053701 0.692193 0.970164 || H 4.581794 0.982950 1.087397 || H 5.169232 0.971799 -0.576708 || H 7.845408 -1.477780 0.275535 || Mg -4.236044 -1.108392 0.085622 || O -4.188163 -1.227611 2.219717 || H -4.974841 -0.990156 2.723102 || H -3.434533 -0.865486 2.698058 || O -4.450972 -1.513779 -2.018197 || H -3.655061 -1.713742 -2.523986 || H -4.920423 -0.839936 -2.523113 || O -4.386852 -3.205498 0.257899 || H -4.229065 -3.825679 -0.461468 || H -4.087743 -3.626922 1.070610 || O -6.334788 -1.005888 0.308262 || H -6.721830 -0.158888 0.058296 || H -6.941952 -1.696600 0.022685 || H 7.244509 -0.628412 -0.979979 ===================================================================== Mg(H2O)4-Fleroxacin Thermal Free Energy = -1854.039599 Coordinates: Atom XYZ F -2.176312 -2.702235 0.197499 || F -2.583275 1.899705 -0.740032 || F 0.120193 4.111926 1.644071 || N 0.236141 2.222948 -0.540132 || N -3.837979 -0.530338 -0.211495 || N -6.642343 -0.990020 0.013168 || C 3.906013 1.501337 -0.438210 || C 2.415668 1.177923 -0.367152 || C 1.830079 -0.101590 -0.147502 || C 0.379693 -0.162148 -0.177389 || C -0.412648 0.995381 -0.372422 || C 1.580632 2.255841 -0.537042 || C -0.452796 3.536465 -0.586797 || C -0.960212 3.976667 0.771905 || C -1.808399 0.830094 -0.429652 || C -2.471913 -0.388191 -0.238424 || C -1.612334 -1.501095 -0.032204 || C -0.256660 -1.404369 -0.014590 || C -4.508345 -1.532543 -1.057274 || C -5.748043 -2.077896 -0.362838 || C -5.961611 -0.055812 0.899467 || C -4.735948 0.546780 0.218824 || C -7.889905 -1.478817 0.585579 || O 4.730960 0.535865 -0.166824 || O 4.234935 2.635497 -0.742683 || O 2.486039 -1.179905 0.055954 || H 2.041027 3.221605 -0.679406 || H -1.264938 3.514244 -1.302860 || H 0.285034 4.252253 -0.937432 || H -1.449623 4.946532 0.683141 || H -1.650769 3.260951 1.213189 || H 0.341455 -2.283334 0.159694 || H -3.823171 -2.340875 -1.285657 || H -4.803178 -1.055336 -1.998563 || H -6.271959 -2.741864 -1.051239 || H -5.441825 -2.675999 0.511971 || H -5.652938 -0.539473 1.842242 || H -6.648213 0.752840 1.152692 || H -5.056441 1.156562 -0.630372 || H -4.213982 1.184749 0.926859 || H -8.390815 -2.128574 -0.130954 || H -8.549287 -0.638392 0.798528 || H -7.738707 -2.045000 1.517874 || Mg 4.466138 -1.361030 0.193113 || O 5.037593 -1.584520 -1.893045 || H 5.104375 -0.656372 -2.158924 || H 4.616903 -2.064128 -2.613064 || O 4.786421 -0.771397 2.265493 || H 4.267276 -0.955967 3.054204 || H 4.831107 0.190106 2.165288 || O 4.043562 -3.379576 0.548271 || H 3.132819 -3.688628 0.574411 || H 4.632336 -4.114569 0.740804 || O 6.510665 -1.966321 0.440845 || H 7.078556 -1.872620 -0.331844 || H 6.979088 -1.579599 1.188777 || H -6.885004 -0.494769 -0.821004 ===================================================================== Mg(H2O)4-Lomefloxacin Thermal Free Energy = -1754.774578 Coordinates: Atom XYZ F -2.281788 -2.483760 -0.073085 || F -2.581923 2.214663 0.047858 || O 4.264750 2.781220 -0.078509 || O 4.702040 0.596304 0.046861 || O 2.417167 -1.081751 -0.027698 || N 0.257118 2.432529 -0.116801 || N -3.885811 -0.227189 -0.123788 || N -6.650154 -0.657732 -0.426595 || C 1.598461 2.429350 -0.091659 || C 2.408651 1.317852 -0.050718 || C 1.788167 0.036301 -0.037610 || C 0.338583 0.019169 -0.041790 || C -0.330921 -1.217077 -0.012740 || C -1.688459 -1.275395 -0.030277 || C -2.518415 -0.122026 -0.055862 || C -1.826091 1.095415 -0.047998 || C -0.424186 1.214594 -0.077554 || C -4.630694 -1.051204 0.844029 || C -5.845088 -1.712525 0.191976 || C -6.669951 -2.478125 1.218354 || C -5.909999 0.072433 -1.448521 || C -4.715848 0.773418 -0.807436 || C -0.394367 3.775897 -0.173165 || C -0.736779 4.329387 1.203617 || C 3.904432 1.617419 -0.031429 || H 2.083518 3.394112 -0.115865 || H 0.243573 -2.128355 -0.014727 || H -4.977698 -0.405586 1.659556 || H -3.974860 -1.806131 1.263066 || H -5.464977 -2.418779 -0.563199 || H -7.534016 -2.945793 0.744933 || H -7.034928 -1.810376 1.998833 || H -6.080362 -3.270036 1.680774 || H -5.545660 -0.579226 -2.257200 || H -6.561860 0.825904 -1.890462 || H -4.123849 1.259567 -1.577983 || H -5.073604 1.533788 -0.108121 || H -1.266014 3.711141 -0.810894 || H 0.322617 4.422203 -0.672350 || H -1.180932 5.318148 1.091310 || H 0.158063 4.431193 1.817251 || H -1.450919 3.698155 1.727233 || H -7.449566 -1.079199 -0.854738 || Mg 4.393219 -1.327182 -0.000931 || O 4.437352 -1.736668 -2.117519 || H 3.703078 -1.437155 -2.663606 || H 5.250581 -1.470594 -2.561710 || O 4.847864 -1.344166 2.089075 || H 4.532631 -1.928919 2.784398 || H 4.884510 -0.448518 2.444432 || O 3.964878 -3.395771 0.293865 || H 3.003376 -3.465786 0.235860 || H 4.326816 -4.102928 -0.250341 || O 6.525280 -1.189967 -0.405376 || H 6.509634 -0.221533 -0.285958 || H 7.275855 -1.530826 0.090045 || H -6.927929 -0.012575 0.285172 ===================================================================== Mg(H2O)4-Moxifloxacin Thermal Free Energy = -1885.495356 Coordinates: Atom XYZ F 1.409645 -2.995698 -0.514325 || N -0.579096 2.116552 0.146648 || N 3.269756 -0.880599 -0.204821 || N 6.745344 0.011369 -1.107704 || O -5.193163 0.738674 0.291240 || O -4.516174 2.842334 0.602940 || O -3.100748 -1.130681 -0.111953 || O 2.205965 1.607433 0.518161 || C -1.911121 2.250798 0.271082 || C -2.830626 1.228680 0.233463 || C -2.352181 -0.096957 0.007559 || C -0.916827 -0.260510 -0.068804 || C -0.373691 -1.545593 -0.230191 || C 0.970143 -1.735623 -0.289207 || C 1.920486 -0.685509 -0.134317 || C 1.363971 0.593114 0.129351 || C -0.024831 0.831815 0.057621 || C -4.283068 1.662789 0.393867 || C 0.212563 3.340193 -0.011276 || C 0.853942 3.636765 -1.330266 || C -0.322128 4.455897 -0.864788 || C 2.558281 1.553678 1.910833 || C 4.213772 0.141433 -0.703532 || C 5.465431 -0.674152 -1.108429 || C 7.270443 0.409612 0.198586 || C 7.379001 -0.816057 1.102550 || C 6.014997 -1.498398 1.241504 || C 5.430663 -1.863860 -0.131522 || C 3.942774 -2.201844 -0.094682 || H -2.282618 3.256398 0.385404 || H -1.032983 -2.390450 -0.341907 || H 0.756796 3.615592 0.877333 || H 0.673814 2.942056 -2.137698 || H 1.844402 4.064724 -1.315318 || H -0.155169 5.462181 -0.511057 || H -1.258978 4.317804 -1.382976 || H 1.672104 1.667385 2.538413 || H 3.238632 2.383001 2.084460 || H 3.054392 0.613483 2.153558 || H 4.463467 0.872894 0.062145 || H 3.779530 0.680322 -1.545250 || H 5.306336 -1.057816 -2.118463 || H 6.654814 1.171770 0.701740 || H 8.253086 0.852473 0.038650 || H 7.757445 -0.520984 2.082057 || H 8.100531 -1.512799 0.670310 || H 5.331073 -0.827515 1.770481 || H 6.094358 -2.399350 1.852389 || H 5.995877 -2.697939 -0.547060 || H 3.681202 -2.845833 -0.932880 || H 3.643318 -2.703460 0.824210 || H 6.627153 0.848782 -1.641344 || Mg -5.083939 -1.185007 -0.019569 || O -5.441068 -1.291628 2.123922 || H -5.409507 -0.345240 2.326639 || H -4.946277 -1.751994 2.808554 || O -4.796584 -3.231150 -0.348768 || H -5.409533 -3.963801 -0.452386 || H -3.895389 -3.550469 -0.459018 || O -7.173008 -1.681616 -0.016486 || H -7.643935 -1.535609 0.811243 || H -7.701754 -1.290489 -0.720523 || O -5.617798 -0.622205 -2.057413 || H -5.583611 0.339303 -1.947395 || H -5.183264 -0.834951 -2.888906 || H 7.411772 -0.616291 -1.510093 ===================================================================== Mg(H2O)4-Norfloxacin Thermal Free Energy = -1616.207160 Coordinates: Atom XYZ F -2.425184 -2.766007 -0.062986 || N -0.279735 2.327800 -0.191600 || N -4.207075 -0.592899 -0.108947 || N -7.037319 -0.769434 0.111266 || O 4.325134 0.887166 -0.099048 || O 3.695920 3.037270 -0.198272 || O 2.190395 -0.980402 -0.001355 || C 1.060606 2.459287 -0.186551 || C 1.967221 1.416530 -0.128610 || C 1.461027 0.076975 -0.062544 || C -0.571916 -1.350519 -0.019003 || C -1.929376 -1.503136 -0.029798 || C -2.838181 -0.400520 -0.063242 || C -2.246558 0.872960 -0.112070 || C -0.851351 1.053544 -0.128276 || C 0.016707 -0.066292 -0.064641 || C 3.434584 1.838096 -0.144606 || C -1.104978 3.560277 -0.222426 || C -1.567680 4.008318 1.165152 || C -5.064887 0.541392 -0.477880 || C -6.436175 0.043146 -0.940702 || C -6.217959 -1.947084 0.387414 || C -4.846575 -1.493646 0.880220 || H 0.063755 -2.227361 -0.009376 || H -2.896333 1.734805 -0.106474 || H -0.709358 4.229765 1.808143 || H -2.165142 4.921643 1.071317 || H -2.180907 3.249529 1.660732 || H -0.486145 4.332897 -0.684112 || H -1.946910 3.389100 -0.897437 || H 1.453712 3.469411 -0.234291 || H -4.966840 -0.947240 1.829395 || H -4.209272 -2.358071 1.053730 || H -6.696060 -2.540545 1.173847 || H -6.085139 -2.593764 -0.499869 || H -7.075829 0.909990 -1.137872 || H -6.307157 -0.511375 -1.889195 || H -5.197358 1.228991 0.374662 || H -4.590576 1.085625 -1.299975 || H -7.944991 -1.066461 -0.185223 || Mg 4.187316 -1.068568 0.016234 || O 4.655028 -0.961928 -2.107859 || H 4.640677 0.007648 -2.221635 || H 4.168763 -1.348151 -2.853484 || O 4.650614 -0.705388 2.113012 || H 4.173084 -1.001248 2.904142 || H 4.636246 0.270750 2.110657 || O 3.859746 -3.134711 0.148589 || H 2.953773 -3.481871 0.168339 || H 4.485755 -3.873515 0.193167 || O 6.263181 -1.605097 0.050527 || H 6.766754 -1.377457 -0.748670 || H 6.766894 -1.274513 0.812779 || H -7.110829 -0.221209 0.944360 ===================================================================== Mg(H2O)4-Ofloxacin Thermal Free Energy = -1768.842878 Coordinates: Atom XYZ F 2.128179 -2.676948 -0.012416 || O -2.589808 -1.100580 -0.029438 || O -4.775173 0.688086 0.006693 || O -4.241652 2.859687 -0.155877 || O 2.546769 2.055911 -0.373267 || N -0.244226 2.285469 -0.179591 || N 3.793226 -0.484425 -0.170325 || N 6.580182 -1.057353 0.071824 || C -3.931172 1.673015 -0.084679 || C -1.583231 2.385886 -0.154743 || H -2.003611 3.386638 -0.176862 || C -2.450015 1.307253 -0.102138 || C -1.896327 -0.017020 -0.076043 || C 0.186620 -1.382856 -0.092310 || H -0.404857 -2.287619 -0.022563 || C 1.554606 -1.452900 -0.106952 || C 2.422961 -0.321964 -0.184568 || C 1.773355 0.930555 -0.239479 || C 0.366801 1.033014 -0.164323 || C -0.448676 -0.124384 -0.116083 || C 0.603936 3.504559 -0.160655 || H 0.049394 4.277096 -0.703960 || C 1.868469 3.175182 -0.950579 || H 1.623960 2.951649 -1.997766 || H 2.577409 4.004033 -0.915724 || C 0.880396 3.970963 1.272354 || H -0.055996 4.164718 1.805133 || H 1.457950 4.901571 1.252537 || H 1.452474 3.224319 1.831281 || C 7.795629 -1.657348 0.610525 || H 8.475605 -0.868727 0.949310 || H 8.301411 -2.229104 -0.174492 || H 7.597744 -2.336199 1.462680 || C 4.462908 -1.383986 -1.124698 || H 4.802602 -0.790579 -1.988766 || H 3.760909 -2.136738 -1.482542 || C 5.667746 -2.058865 -0.473251 || H 5.314497 -2.759987 0.309653 || H 6.199764 -2.644460 -1.231967 || C 5.894648 -0.224903 1.055139 || H 6.599270 0.524622 1.434367 || H 5.540563 -0.822751 1.920283 || C 4.705396 0.501886 0.421381 || H 4.173955 1.066841 1.189166 || H 5.070578 1.207173 -0.337903 || Mg -4.575007 -1.265553 0.097809 || O -4.696307 -1.576780 -2.045566 || H -3.803939 -1.454771 -2.413733 || H -5.263920 -0.944177 -2.517742 || O -4.524373 -1.582494 2.225870 || H -3.748524 -1.237393 2.697672 || H -5.308314 -1.221855 2.674248 || O -4.815402 -3.367163 0.103522 || H -4.729451 -3.922222 -0.687531 || H -4.569317 -3.900343 0.876244 || O -6.676431 -0.919812 0.438959 || H -6.653273 0.050757 0.288674 || H -7.544253 -1.268375 0.185961 || H 6.864284 -0.464159 -0.681441 ===================================================================== Mg(H2O)4-Pefloxacin Thermal Free Energy = -1655.501190 Coordinates: Atom XYZ F 2.313659 -2.555309 -0.734540 || O -4.518023 1.317097 -1.191583 || O -4.601356 1.280583 1.055569 || O -2.507622 -1.232223 -0.529293 || N -0.346606 2.146032 0.374577 || N 3.841124 -0.342728 -0.095032 || N 6.697704 -0.353530 0.336348 || C -1.708477 2.155109 0.313223 || C -2.484991 1.081930 -0.000311 || C -1.866727 -0.192389 -0.269893 || C -0.400296 -0.192652 -0.199519 || C 0.304593 -1.379952 -0.460648 || C 1.665434 -1.402018 -0.414848 || C 2.436812 -0.263492 -0.086703 || C 1.743491 0.911144 0.170361 || C 0.336727 0.970623 0.110873 || C 0.348443 3.414202 0.667066 || C 0.828630 4.144170 -0.584129 || C -4.003222 1.236750 -0.049051 || C 4.588755 0.909876 -0.104514 || C 6.021441 0.662857 -0.548660 || C 5.880921 -1.619820 0.397128 || C 4.454157 -1.317079 0.817639 || C 8.109903 -0.613828 -0.089126 || H -2.157275 3.111322 0.540897 || H -0.247101 -2.270289 -0.722475 || H 2.300393 1.794029 0.427960 || H 1.171341 3.211240 1.348370 || H -0.356959 4.033963 1.214542 || H 1.535792 3.546009 -1.156623 || H 1.324013 5.070968 -0.295408 || H -0.011430 4.393857 -1.231471 || H 4.582535 1.405502 0.875674 || H 4.145973 1.594809 -0.823735 || H 6.055865 0.263900 -1.558920 || H 6.604406 1.577958 -0.500193 || H 6.362905 -2.285445 1.107290 || H 5.917555 -2.059823 -0.596142 || H 3.901278 -2.249290 0.798224 || H 4.436933 -0.942728 1.849712 || H 8.552790 -1.325428 0.599682 || H 8.655603 0.323631 -0.065797 || H 8.096120 -1.019809 -1.095135 || H 6.732841 0.034370 1.279993 || Mg -4.346254 -0.726768 0.073986 || O -5.827607 -1.702018 1.149736 || H -5.746883 -2.057135 2.040908 || H -6.700554 -1.937156 0.818922 || O -3.651301 -2.545364 -0.640151 || H -4.020021 -3.413464 -0.447415 || H -2.911395 -2.668447 -1.243750 || O -3.499621 -1.129936 1.924569 || H -3.033159 -1.936606 2.166257 || H -3.584087 -0.591597 2.718157 || O -5.192865 -0.323611 -1.776549 || H -5.132081 -0.876413 -2.562318 || H -5.635241 0.493837 -2.027141 ===================================================================== Mg(H2O)4-Sparfloxacin Thermal Free Energy = -1887.511211 Coordinates: Atom XYZ F 2.451643 1.731960 0.627306 || F 1.875107 -2.605822 -1.154403 || O -4.275060 2.927919 0.459628 || O -4.851208 0.770657 0.400465 || O -2.801744 -0.869931 -0.567243 || N -0.289527 2.267300 0.273898 || N -0.751261 -2.407591 -1.160044 || N 3.608708 -0.620110 -0.137720 || N 6.360641 -0.863530 0.366557 || C -1.623595 2.384060 0.381655 || C -2.524003 1.373206 0.166919 || C -2.026293 0.109214 -0.270061 || C -0.594649 -0.060993 -0.359618 || C 0.278065 1.016990 -0.010124 || C 1.648635 0.788025 0.082372 || C 2.254934 -0.434036 -0.259427 || C 1.366033 -1.434191 -0.691681 || C -0.009309 -1.309167 -0.735028 || C 4.564345 0.337004 -0.715886 || C 5.806018 0.475236 0.163307 || C 5.431265 -1.777640 1.028937 || C 4.194649 -1.936964 0.138978 || C 6.099671 -3.125029 1.275192 || C 6.841522 1.384355 -0.486948 || C 0.514665 3.486474 0.401463 || C 1.221264 4.034680 -0.801440 || C 0.026716 4.756086 -0.235688 || C -3.991373 1.746668 0.350064 || H -2.003137 3.362861 0.635857 || H -1.632642 -2.150933 -1.580021 || H -0.207146 -3.074941 -1.690246 || H 4.085761 1.303136 -0.843359 || H 4.872274 -0.029544 -1.704723 || H 5.482245 0.923309 1.118552 || H 5.087467 -1.366430 1.994585 || H 4.485763 -2.441234 -0.789924 || H 3.459477 -2.552373 0.653313 || H 5.417672 -3.815319 1.776574 || H 6.425005 -3.574056 0.334525 || H 6.977681 -3.007630 1.914786 || H 7.152623 0.987958 -1.455738 || H 7.730046 1.468713 0.143243 || H 6.443916 2.391545 -0.630357 || H 1.015591 3.565794 1.355696 || H 1.079237 3.519269 -1.742722 || H 2.211156 4.444015 -0.653219 || H 0.178761 5.670602 0.321583 || H -0.885662 4.734805 -0.816265 || H 7.175111 -0.778625 0.940517 || Mg -4.658455 -1.154228 0.089731 || O -4.482096 -1.186263 2.271992 || H -4.513209 -0.234822 2.458465 || H -3.860052 -1.587019 2.889991 || O -4.033608 -3.160514 -0.111505 || H -4.441112 -4.008533 0.095621 || H -3.072946 -3.276192 -0.170506 || O -6.585782 -1.906241 0.587719 || H -6.892401 -1.791573 1.496112 || H -7.311926 -1.654974 0.002296 || O -5.743157 -0.698441 -1.732397 || H -5.765080 0.266146 -1.610853 || H -5.510496 -0.866735 -2.653134 || H 6.586682 -1.245578 -0.529515 ===================================================================== Mg(H2O)4-Compound 1 Thermal Free Energy = -1688.941711 Coordinates: Atom XYZ O 2.504598 -1.116655 -0.260859 || C -0.450463 1.016487 0.124781 || O 4.697272 0.541816 0.472231 || C -2.428138 -0.360405 -0.068197 || C 2.385848 1.196523 0.347627 || C 1.536653 2.270492 0.437874 || C 0.370640 -0.113392 -0.123278 || C 1.839151 -0.060563 -0.026835 || C -0.224337 -1.342268 -0.443461 || N -3.823642 -0.720284 -0.067417 || C -4.736213 0.098486 -0.907674 || C -6.074110 -0.616619 -1.047812 || N -6.648508 -0.881389 0.260927 || C -5.772256 -1.732572 1.044970 || C -4.422867 -1.057380 1.255172 || N 0.196687 2.245684 0.281437 || C -1.868435 0.869959 0.269871 || O 4.147790 2.671932 0.870555 || C 3.865488 1.521611 0.589433 || C -0.458331 3.553283 0.108294 || C -1.092555 3.898252 -1.210685 || C 0.187872 4.565372 -0.797508 || C -1.584202 -1.424602 -0.457090 || H 0.420575 -2.177400 -0.672775 || H -0.913553 3.930982 1.009420 || H -1.028502 3.168968 -2.005351 || H -2.010703 4.466629 -1.192341 || H 1.085858 4.289638 -1.329516 || H 0.162284 5.593634 -0.470362 || H 1.979740 3.237420 0.623628 || H -3.741020 -1.723771 1.785374 || H -4.559658 -0.164427 1.867002 || H -5.622055 -2.719977 0.566447 || H -6.225182 -1.915447 2.018982 || H -5.939725 -1.545432 -1.633279 || H -6.751328 0.023050 -1.612795 || H -4.273661 0.230980 -1.885251 || H -4.902241 1.082248 -0.467413 || C -8.012324 -1.401263 0.181052 || H -8.415580 -1.520211 1.184879 || H -8.640976 -0.691866 -0.353526 || H -8.065742 -2.371017 -0.333938 || N -2.333076 -2.629670 -0.847678 || H -2.169414 -2.919625 -1.810888 || C -2.732622 1.937086 0.898316 || H -2.227202 2.380952 1.752480 || H -2.992485 2.735085 0.208247 || H -3.655299 1.508611 1.266966 || Mg 4.527452 -1.307358 -0.068512 || O 5.179947 -0.624430 -2.010484 || H 5.298643 0.333288 -1.982491 || H 5.079331 -0.886149 -2.930434 || O 4.609196 -1.774336 2.044310 || H 4.264978 -2.463559 2.620134 || H 4.633251 -0.951020 2.547937 || O 4.380621 -3.318633 -0.655282 || H 3.630194 -3.828162 -0.972054 || H 5.170604 -3.866145 -0.722216 || O 6.610166 -1.862478 0.082350 || H 7.232742 -1.418652 -0.504858 || H 7.000380 -1.843580 0.963768 || H -2.189576 -3.430842 -0.234138 || H -6.713845 -0.004931 0.737951 ===================================================================== Mg(H2O)4-Compound 3 Thermal Free Energy = -1633.580860 Coordinates: Atom XYZ O -2.641658 -1.011966 0.278854 || C 0.420006 0.926949 -0.087520 || O -4.652974 0.617137 0.102667 || C 2.387709 -0.522675 -0.046149 || C -2.371898 1.317168 -0.050709 || C -1.489051 2.344364 -0.213588 || C -0.431949 -0.180164 0.078101 || C -1.885797 -0.032453 0.119666 || C 0.143753 -1.453472 0.204488 || N 3.765565 -0.727537 -0.063731 || C 4.282774 -1.858167 -0.834293 || C 5.777534 -1.682106 -1.082989 || N 6.473476 -1.548181 0.192855 || C 5.993763 -0.378567 0.926664 || C 4.504598 -0.531992 1.199312 || N -0.143920 2.205207 -0.206002 || C 1.807816 0.742178 -0.159770 || O -4.234881 2.785619 -0.206658 || C -3.830891 1.653669 -0.061487 || C 0.699375 3.362614 -0.436350 || C 1.543356 3.914992 0.681945 || C 0.346296 4.681021 0.187164 || C 1.497379 -1.607456 0.154300 || H -0.500395 -2.305422 0.364291 || H 1.122555 3.386976 -1.432686 || H 1.454666 3.436767 1.646154 || H 2.533618 4.271041 0.438090 || H -0.513436 4.726970 0.838030 || H 0.500447 5.564812 -0.413185 || H -1.870327 3.343546 -0.354465 || H 4.130590 0.350670 1.704251 || H 4.345926 -1.400219 1.852224 || H 6.157179 0.560559 0.378033 || H 6.523199 -0.312889 1.877182 || H 5.920966 -0.808865 -1.737100 || H 6.155201 -2.561353 -1.605389 || H 3.764780 -1.895005 -1.791303 || H 4.117236 -2.810722 -0.311364 || C 7.926560 -1.471380 -0.015826 || H 8.418766 -1.386156 0.930414 || H 8.262591 -2.356591 -0.514208 || H 8.156010 -0.615490 -0.615581 || C 2.717821 1.962420 -0.393225 || H 2.183067 2.705339 -0.947310 || H 3.018652 2.368630 0.549851 || H 3.584019 1.661120 -0.944423 || H 1.905464 -2.589640 0.271273 || H 6.278341 -2.361077 0.741601 || Mg -4.416437 -1.368481 0.139706 || O -3.073603 -1.238142 -1.448451 || H -2.828978 -0.438550 -1.928929 || H -2.569822 -1.969441 -1.824745 || O -5.976460 -1.757787 -1.186639 || H -5.891148 -1.875151 -2.140232 || H -6.917823 -1.759876 -0.976469 || O -5.759137 -1.498808 1.727704 || H -6.003195 -2.298337 2.208560 || H -6.263189 -0.767617 2.103846 || O -4.241965 -3.412657 0.509436 || H -4.802560 -4.103443 0.136838 || H -3.630500 -3.834061 1.124729 ===================================================================== Mg(H2O)4-Compound 4 Thermal Free Energy = -1732.856039 Coordinates: Atom XYZ O -2.560901 -1.025369 0.184910 || C 0.462533 0.979049 -0.160413 || O -4.690083 0.688464 -0.524940 || C 2.392780 -0.481226 0.047747 || C -2.359664 1.278382 -0.419320 || C -1.471082 2.325120 -0.478156 || C -0.398751 -0.118228 0.061676 || C -1.852394 -0.002030 -0.040350 || C 0.149023 -1.373795 0.352045 || N 3.786828 -0.688808 -0.018644 || C 4.324929 -1.969369 -0.468845 || C 5.724561 -1.764020 -1.027265 || N 6.623922 -1.150630 0.019518 || C 6.029331 0.135108 0.541594 || C 4.606382 -0.083540 1.031130 || N -0.140250 2.240884 -0.302577 || C 1.861919 0.777744 -0.284878 || O -4.084733 2.760829 -1.068248 || C -3.815475 1.610118 -0.692940 || C 0.571250 3.501840 -0.070358 || C 1.245393 3.732444 1.250417 || C -0.011262 4.484995 0.908566 || C 1.502881 -1.515246 0.396425 || H -0.502393 -2.206419 0.564692 || H 1.035540 3.912270 -0.952185 || H 1.164063 2.951846 1.992364 || H 2.190758 4.253412 1.238055 || H -0.911256 4.208726 1.436744 || H 0.058193 5.529579 0.645168 || H -1.858141 3.317067 -0.643168 || H 4.199903 0.884540 1.309530 || H 4.610304 -0.704463 1.936677 || H 6.060465 0.842431 -0.282852 || H 6.670124 0.487139 1.344988 || H 5.723047 -1.082222 -1.873696 || H 6.169813 -2.709981 -1.321900 || H 3.704982 -2.367143 -1.268135 || H 4.356756 -2.718817 0.328855 || C 8.018971 -0.952953 -0.485776 || H 8.624623 -0.553537 0.321079 || H 8.408971 -1.911933 -0.810576 || H 7.988546 -0.255757 -1.316517 || C 2.781537 1.794721 -0.916671 || H 2.267776 2.348270 -1.696729 || H 3.195460 2.513174 -0.211176 || H 3.614202 1.267534 -1.374318 || F 2.010890 -2.714815 0.775908 || H 6.677136 -1.806922 0.800447 || Mg -4.564014 -1.194073 0.083796 || O -4.566578 -1.901111 -1.941041 || H -4.254360 -1.269393 -2.599040 || H -4.149558 -2.743068 -2.156617 || O -6.643821 -1.607779 -0.076737 || H -7.024576 -1.615712 -0.962144 || H -7.254336 -1.114604 0.483448 || O -5.033888 -0.639088 2.085606 || H -4.811981 -1.196834 2.839696 || H -4.877110 0.271709 2.358291 || O -4.430863 -3.182350 0.726724 || H -5.169059 -3.798586 0.767041 || H -3.621468 -3.683662 0.867209 ===================================================================== Mg(H2O)4-Compound 5 Thermal Free Energy = -1693.572950 Coordinates: Atom XYZ O -2.495082 -1.114084 0.081701 || C 0.508571 0.964759 -0.123172 || O -4.661885 0.703276 -0.139396 || C 2.523955 -0.439307 -0.028793 || C -2.313560 1.275246 -0.187735 || C -1.428131 2.331659 -0.299182 || C -0.337524 -0.167135 -0.017595 || C -1.783823 -0.049206 -0.032463 || C 0.278532 -1.433207 0.105550 || N 3.897016 -0.597531 0.012090 || C 4.739119 0.588625 0.197480 || C 6.127361 0.184441 0.695955 || N 6.755966 -0.761956 -0.216474 || C 5.931617 -1.960180 -0.335871 || C 4.542685 -1.606172 -0.857129 || N -0.084904 2.226976 -0.245464 || C 1.905741 0.817721 -0.137742 || O -4.072968 2.852219 -0.389069 || C -3.788736 1.665498 -0.247797 || C 0.737864 3.419303 -0.422135 || C 1.527047 3.971042 0.741044 || C 0.326593 4.717916 0.217973 || C 1.639831 -1.554031 0.107867 || H -0.335882 -2.316994 0.225948 || H 1.191527 3.465362 -1.410112 || H 1.419548 3.470398 1.699390 || H 2.522346 4.357338 0.538902 || H -0.561185 4.733708 0.843124 || H 0.477913 5.622451 -0.363443 || H -1.833881 3.326433 -0.437241 || H 3.927711 -2.502695 -0.901144 || H 4.631103 -1.191563 -1.874364 || H 5.836219 -2.489926 0.633531 || H 6.405817 -2.647227 -1.045836 || H 6.036149 -0.232531 1.719732 || H 6.749040 1.084919 0.758861 || H 4.274432 1.237470 0.945631 || H 4.838863 1.152316 -0.745886 || C 8.128239 -1.071886 0.171137 || H 8.575655 -1.741614 -0.570416 || H 8.719186 -0.150544 0.198051 || H 8.193739 -1.557682 1.163686 || F 2.166229 -2.790385 0.299363 || H 2.522806 1.695239 -0.258476 || Mg -4.489721 -1.239493 0.084375 || O -4.975452 -0.760271 2.154858 || H -4.976279 0.213521 2.081620 || H -4.494299 -0.990574 2.965344 || O -4.945587 -1.268426 -2.042504 || H -4.450451 -1.696801 -2.758690 || H -4.951507 -0.309616 -2.225341 || O -4.122763 -3.289368 0.321932 || H -3.209583 -3.611170 0.387885 || H -4.732648 -4.035185 0.428953 || O -6.556539 -1.809513 0.144588 || H -7.066246 -1.443279 0.886304 || H -7.061922 -1.635142 -0.666720 || H 6.805795 -0.332844 -1.118350 ===================================================================== Calculated Fluoroquinolone Anion Geometries ===================================================================== Method B3LYP basis 6-311+G(2d,2p) SCRF=(solvent=Water) ===================================================================== H2O Thermal Free Energy = -76.465371 Coordinates: Atom XYZ O 0.000000 0.000000 0.110812 || H 0.000000 0.783976 -0.443248 || H 0.000000 -0.783976 -0.443248 =====================================================================Mg(H2O)6 Thermal Free Energy = -658.694538 Coordinates: Atom XYZ Mg 0.000130 0.000106 0.000032 || O 1.280550 -1.373609 -0.904889 || H 1.164498 -1.781313 -1.771123 || H 2.067827 -1.760567 -0.503972 || O -1.117639 -1.559153 0.813506 || H -0.942542 -2.502479 0.715914 || H -1.897598 -1.464225 1.372829 || O -1.226790 -0.009868 -1.684899 || H -1.942051 -0.633108 -1.859155 || H -1.124542 0.542125 -2.469238 || O 1.117381 1.559367 -0.813613 || H 0.942426 2.502654 -0.715454 || H 1.897106 1.464629 -1.373294 || O -1.280571 1.373825 0.904743 || H -2.065459 1.763758 0.502022 || H -1.166666 1.778850 1.772519 || O 1.226858 0.009424 1.685119 || H 1.126369 -0.545252 2.467814 || H 1.940763 0.633769 1.861020 ===================================================================== Ciprofloxacin-3H2O Thermal Free Energy = -1377.411640 Coordinates: Atom XYZ F -3.199417 -2.803373 -0.640881 || O 1.768927 -2.331700 -0.683632 || C -0.613098 0.340775 -0.006984 || O 4.188090 -1.140112 0.663458 || C -2.898522 -0.506276 -0.080265 || C 2.188104 -0.069606 -0.042287 || C 1.610048 1.150256 0.166393 || C -0.098792 -0.940541 -0.278039 || C 1.349436 -1.209618 -0.353549 || C -1.007457 -1.991347 -0.477889 || N -4.293787 -0.339400 -0.028377 || C -4.811033 1.025967 -0.059317 || C -6.280508 1.021945 -0.446900 || N -7.067438 0.155540 0.501852 || C -6.494779 -1.235105 0.596195 || C -5.020422 -1.164320 0.948059 || N 0.275981 1.398330 0.166823 || C -2.000083 0.537648 0.105149 || O 4.345939 0.831676 -0.401658 || C 3.698398 -0.148000 0.074164 || C -0.208970 2.733747 0.467109 || C -0.901526 3.537824 -0.600608 || C 0.475775 3.926196 -0.133489 || C -2.350153 -1.770534 -0.390362 || H -0.630809 -2.973979 -0.718919 || H -2.370599 1.516511 0.351419 || H -0.577438 2.834906 1.479431 || H -0.977434 3.091278 -1.580946 || H -1.748219 4.137637 -0.301866 || H 1.292945 3.754887 -0.817616 || H 0.589626 4.793304 0.499074 || H 2.233781 2.010012 0.349703 || H -4.632998 -2.176510 0.945745 || H -4.892011 -0.761922 1.961274 || H -6.649803 -1.701067 -0.372724 || H -7.056989 -1.771595 1.354281 || H -6.424673 0.605157 -1.439297 || H -6.700938 2.021847 -0.405756 || H -4.281826 1.599912 -0.815847 || H -4.681168 1.540281 0.902206 || H -8.040390 0.108612 0.199816 || O 6.845603 1.556079 0.065049 || H 6.845174 2.034088 0.899389 || H 5.911157 1.224797 -0.063546 || O 8.642543 -0.502349 0.046936 || H 9.033059 -0.542894 -0.830993 || H 8.028163 0.267443 0.030252 || O 6.607368 -2.479562 0.538394 || H 7.325894 -1.852250 0.349890 || H 5.790687 -1.937707 0.558203 =====================================================================Fleroxacin-3H2O Thermal Free Energy = -1577.174187 Coordinates: Atom XYZ F -2.836518 -2.819176 0.305181 || F -2.129915 1.732603 -0.605486 || F 1.084057 3.561586 1.492214 || N 0.707734 1.373122 -0.457781 || N -3.919893 -0.344647 -0.081987 || N -6.771554 -0.033427 -0.098086 || C 4.095364 -0.211645 -0.041552 || C 2.582628 -0.139604 -0.143166 || C 1.713252 -1.283725 -0.001934 || C 0.266715 -0.969217 -0.057243 || C -0.213465 0.341030 -0.273657 || C 2.033855 1.084462 -0.387886 || C 0.350740 2.795085 -0.647443 || C -0.032516 3.502610 0.634310 || C -1.612858 0.510859 -0.324047 || C -2.528743 -0.514307 -0.115164 || C -1.978448 -1.793228 0.096504 || C -0.636658 -2.026469 0.114010 || C -4.709828 -0.959513 -1.149154 || C -6.112815 -1.271571 -0.656125 || C -5.903022 0.597229 0.963914 || C -4.514649 0.890723 0.415250 || C -8.155048 -0.317349 0.400979 || O 4.586357 -0.950796 0.842842 || O 4.740339 0.525625 -0.843559 || O 2.091522 -2.458312 0.119072 || H 2.688198 1.926928 -0.545918 || H -0.450303 2.890832 -1.370176 || H 1.225919 3.280379 -1.069880 || H -0.331180 4.526065 0.414225 || H -0.824805 2.996651 1.179528 || H -0.248685 -3.018717 0.284252 || H -4.253389 -1.893567 -1.461898 || H -4.756484 -0.304448 -2.028364 || H -6.739610 -1.636149 -1.464800 || H -6.095930 -2.001466 0.148989 || H -5.861901 -0.107159 1.790286 || H -6.394504 1.510818 1.285856 || H -4.578518 1.666952 -0.354597 || H -3.915686 1.285541 1.231353 || H -8.741095 -0.718849 -0.419209 || H -8.591753 0.609431 0.757922 || H -8.088613 -1.040151 1.207460 || O 6.924822 -2.436883 0.944814 || H 7.668859 -1.910342 0.606255 || H 6.140985 -1.853433 0.871095 || O 9.024856 -0.789714 -0.138048 || H 8.443250 -0.024742 -0.354566 || H 9.635581 -0.469802 0.532506 || O 7.288139 1.238773 -0.700305 || H 6.341121 0.921434 -0.726407 || H 7.440630 1.681561 -1.540169 =====================================================================Lomefloxacin-3H2O Thermal Free Energy = -1477.908361 Coordinates: Atom XYZ F -2.920014 -2.589677 -0.372220 || F -2.088691 2.007424 0.101936 || O 4.743342 0.758810 -0.595229 || O 4.557911 -1.109902 0.637177 || O 2.015735 -2.341444 -0.325719 || N 0.736540 1.563204 -0.096196 || N -3.933164 -0.055419 -0.219039 || N -6.750788 0.248072 -0.312057 || C 2.050622 1.231897 -0.085017 || C 2.570919 -0.030792 -0.100832 || C 1.671353 -1.155407 -0.204996 || C 0.234025 -0.796853 -0.197702 || C -0.698573 -1.840987 -0.262353 || C -2.033274 -1.570729 -0.265068 || C -2.548760 -0.262757 -0.175955 || C -1.605202 0.754243 -0.078604 || C -0.210497 0.542354 -0.126832 || C -4.750931 -0.580283 0.874510 || C -6.145215 -0.960906 0.384094 || C -7.067976 -1.430579 1.495272 || C -5.868482 0.813716 -1.396018 || C -4.497103 1.142769 -0.829358 || C 0.422807 3.016186 -0.065945 || C 0.221133 3.558528 1.343844 || C 4.080912 -0.154188 -0.018124 || H 2.728057 2.071520 -0.066401 || H -0.338073 -2.855318 -0.335856 || H -4.833162 0.153421 1.687803 || H -4.290194 -1.472165 1.286617 || H -6.059884 -1.715300 -0.395245 || H -8.058037 -1.671581 1.110772 || H -7.168432 -0.678896 2.278326 || H -6.655015 -2.332807 1.942523 || H -5.805760 0.057500 -2.172913 || H -6.360034 1.700307 -1.785834 || H -3.868776 1.468335 -1.653343 || H -4.576840 1.975007 -0.121801 || H -0.438790 3.200863 -0.694253 || H 1.269113 3.508224 -0.537682 || H 0.025638 4.629691 1.291997 || H 1.114341 3.405989 1.949280 || H -0.621495 3.083518 1.841838 || H -7.653089 -0.009932 -0.711574 || O 7.254138 1.502437 -0.219033 || H 7.248056 2.109596 0.526566 || H 6.316807 1.168409 -0.308939 || O 9.017516 -0.579696 -0.005033 || H 9.543016 -0.473279 0.793412 || H 8.422701 0.204503 -0.038252 || O 6.916256 -2.526191 0.326040 || H 7.657709 -1.904678 0.229530 || H 6.118630 -1.963034 0.415981 =====================================================================Moxifloxacin-3H2O Thermal Free Energy = -1608.626981 Coordinates: Atom XYZ F 2.150151 -3.139112 -1.118046 || N -1.114267 1.215103 -0.145017 || N 3.373368 -0.733317 -0.245181 || N 6.555087 1.083051 -0.529944 || O -5.089183 -1.261658 0.393212 || O -5.216028 0.805229 -0.474319 || O -2.746309 -2.435669 -1.067266 || O 1.681068 1.337661 0.478105 || C -2.455127 0.999402 -0.113284 || C -3.079478 -0.199439 -0.300924 || C -2.284825 -1.344831 -0.691159 || C -0.826140 -1.126834 -0.632381 || C 0.024364 -2.211416 -0.876287 || C 1.376920 -2.065656 -0.794075 || C 2.003192 -0.864619 -0.387855 || C 1.137732 0.207328 -0.086336 || C -0.257828 0.120067 -0.299146 || C -4.584887 -0.235573 -0.121950 || C -0.648831 2.598683 -0.149925 || C 0.014915 3.151098 -1.373363 || C -1.372045 3.607815 -0.999615 || C 1.775067 1.267933 1.913742 || C 4.087360 0.480558 -0.668254 || C 5.536835 -0.004312 -0.793121 || C 6.736193 1.488916 0.918521 || C 6.987774 0.261170 1.776633 || C 5.846047 -0.746636 1.638503 || C 5.649758 -1.186262 0.180767 || C 4.302924 -1.866627 -0.071460 || H -3.050121 1.880184 0.063711 || H -0.403307 -3.160744 -1.160506 || H -0.281354 2.941708 0.804531 || H 0.099437 2.497666 -2.229295 || H 0.851211 3.816938 -1.223888 || H -1.503789 4.593365 -0.578585 || H -2.186971 3.271561 -1.622724 || H 0.782352 1.200669 2.361062 || H 2.258849 2.187198 2.231719 || H 2.371603 0.409253 2.221981 || H 3.989126 1.285763 0.057723 || H 3.708337 0.853434 -1.620173 || H 5.735120 -0.336497 -1.808587 || H 5.831633 2.010841 1.217111 || H 7.564110 2.191786 0.934217 || H 7.086998 0.591984 2.809622 || H 7.940362 -0.195875 1.499053 || H 4.924847 -0.305004 2.023272 || H 6.048904 -1.628312 2.245182 || H 6.467866 -1.842542 -0.114255 || H 4.362874 -2.491968 -0.961772 || H 3.994299 -2.490627 0.765036 || H 6.323468 1.906124 -1.086813 || O -7.831252 1.164485 -0.634135 || H -6.852564 0.986853 -0.529566 || H -7.919582 2.119177 -0.707347 || O -9.337565 0.025213 1.334931 || H -8.837082 0.460385 0.606404 || H -10.049539 -0.459579 0.907102 || O -7.173548 -1.680683 2.166051 || H -6.484321 -1.477520 1.499856 || H -7.940436 -1.139260 1.912494 =====================================================================Norfloxacin-3H2O Thermal Free Energy = -1339.341178 Coordinates: Atom XYZ F -3.162822 -2.759207 0.062321 || N 0.281664 1.537890 -0.206622 || N -4.281663 -0.235906 -0.142151 || N -7.090172 0.321479 0.011458 || O 4.243700 -0.926236 -0.764726 || O 4.331855 0.975770 0.425216 || O 1.785208 -2.253808 0.301692 || C 1.614073 1.299531 -0.171237 || C 2.202170 0.070026 -0.063917 || C 1.366452 -1.101389 0.097444 || C -0.983694 -1.902322 0.118338 || C -2.327522 -1.685193 0.054791 || C -2.888382 -0.392834 -0.053527 || C -1.996441 0.670892 -0.127240 || C -0.603908 0.470912 -0.104329 || C -0.082299 -0.829298 0.040852 || C 3.715449 0.019622 -0.133559 || C -0.179515 2.936080 -0.321761 || C -0.522889 3.572989 1.021280 || C -4.792395 1.057203 -0.588594 || C -6.227506 0.919076 -1.069991 || C -6.525021 -0.977869 0.525608 || C -5.085987 -0.777916 0.962929 || H -0.597272 -2.906980 0.201232 || H -2.387297 1.670543 -0.188811 || H 0.349183 3.590705 1.674070 || H -0.849693 4.600166 0.860836 || H -1.322260 3.039185 1.532736 || H 0.623657 3.487021 -0.803861 || H -1.025441 2.965107 -1.004216 || H 2.237503 2.177414 -0.246609 || H -5.043021 -0.110686 1.833365 || H -4.699435 -1.742071 1.270944 || H -7.148643 -1.303371 1.352404 || H -6.595904 -1.692161 -0.289711 || H -6.649140 1.884751 -1.330841 || H -6.293437 0.250351 -1.923298 || H -4.733263 1.820257 0.198903 || H -4.207075 1.408469 -1.434676 || H -8.033037 0.171091 -0.347239 || O 6.563986 -2.352722 -0.256057 || H 7.295257 -1.730444 -0.102921 || H 5.778187 -1.789517 -0.417996 || O 8.619601 -0.392545 0.233234 || H 8.026371 0.389091 0.145567 || H 9.248805 -0.323601 -0.490867 || O 6.847099 1.669832 -0.009381 || H 5.909111 1.357166 0.144458 || H 6.986344 2.396743 0.604510 =====================================================================Ofloxacin-3H2O Thermal Free Energy = -1491.973498 Coordinates: Atom XYZ F -2.743789 -2.776159 -0.434505 || O 2.246117 -2.342216 -0.420529 || O 4.693864 -1.049294 0.728455 || O 4.789654 0.875543 -0.423945 || O -2.025360 1.811900 0.472655 || N 0.741643 1.412959 0.236114 || N -3.832558 -0.331189 0.000052 || N -6.686358 -0.081053 0.083113 || C 4.170755 -0.090545 0.114172 || C 2.072910 1.193133 0.196183 || H 2.689464 2.072964 0.306433 || C 2.656977 -0.034640 0.040915 || C 1.822487 -1.200803 -0.174382 || C -0.536267 -2.001367 -0.282586 || H -0.164726 -2.997929 -0.463052 || C -1.877667 -1.748593 -0.240672 || C -2.432408 -0.473854 -0.004960 || C -1.529735 0.571785 0.194788 || C -0.136298 0.350156 0.098215 || C 0.367375 -0.942650 -0.117194 || C 0.203399 2.785073 0.347639 || H 0.911709 3.353145 0.948830 || C -1.097217 2.691755 1.129290 || H -0.913242 2.324579 2.140087 || H -1.589619 3.657402 1.180090 || C 0.041146 3.442466 -1.022586 || H 0.992938 3.465446 -1.550582 || H -0.305220 4.468006 -0.898087 || H -0.681631 2.906532 -1.636007 || C -8.073562 -0.412112 -0.372179 || H -8.542960 0.494352 -0.739661 || H -8.628896 -0.808692 0.471464 || H -8.009398 -1.152260 -1.163054 || C -4.576387 -0.923180 1.108770 || H -4.617329 -0.240966 1.968369 || H -4.089695 -1.835856 1.439691 || C -5.984931 -1.284325 0.666238 || H -5.971532 -2.041242 -0.113704 || H -6.583765 -1.633715 1.502501 || C -5.859473 0.536591 -1.020521 || H -6.382052 1.427973 -1.356292 || H -5.823496 -0.192136 -1.825736 || C -4.464598 0.875388 -0.516055 || H -3.892889 1.260111 -1.356098 || H -4.524782 1.673107 0.231764 || O 7.070825 -2.447333 0.472217 || H 7.767937 -1.854022 0.144756 || H 6.267464 -1.889475 0.534632 || O 7.319560 1.503509 0.032481 || H 6.373027 1.224324 -0.131972 || H 7.448680 2.312160 -0.471484 || O 9.047316 -0.553698 -0.440440 || H 9.212905 -0.635229 -1.384309 || H 8.457289 0.228874 -0.340487 =====================================================================Pefloxacin-3H2O Thermal Free Energy = -1378.634464 Coordinates: Atom XYZ F 2.864374 -2.641627 -0.830975 || O -4.564917 -1.069436 0.500030 || O -4.663714 0.958661 -0.463147 || O -2.096960 -2.190489 -0.824604 || N -0.624241 1.453786 0.382206 || N 3.954219 -0.230714 -0.030321 || N 6.763295 0.229253 0.465000 || C -1.955188 1.218568 0.287129 || C -2.530679 0.025585 -0.048518 || C -1.685569 -1.091798 -0.411438 || C -0.239898 -0.826871 -0.290683 || C 0.671692 -1.853588 -0.583206 || C 2.013724 -1.638583 -0.483620 || C 2.559926 -0.402378 -0.072478 || C 1.659174 0.615975 0.213142 || C 0.269308 0.427321 0.100407 || C -0.173831 2.816616 0.729749 || C 0.211947 3.652326 -0.487365 || C -4.045350 -0.048605 -0.008613 || C 4.470923 1.131523 0.039293 || C 5.931651 1.160434 -0.381821 || C 6.174055 -1.159489 0.457969 || C 4.709257 -1.127744 0.853962 || C 8.202064 0.226629 0.047588 || H -2.584925 2.066316 0.510823 || H 0.295674 -2.811018 -0.911032 || H 2.041593 1.567507 0.536100 || H 0.648263 2.741332 1.437511 || H -0.996152 3.286584 1.262233 || H 1.033879 3.204577 -1.043552 || H 0.523751 4.644164 -0.160825 || H -0.636750 3.765613 -1.160942 || H 4.362607 1.567283 1.041677 || H 3.928099 1.765999 -0.657237 || H 6.049497 0.831602 -1.411009 || H 6.344865 2.158891 -0.271136 || H 6.751614 -1.761695 1.153452 || H 6.302092 -1.545689 -0.549891 || H 4.328278 -2.139720 0.777812 || H 4.605617 -0.813690 1.900764 || H 8.753895 -0.424363 0.717456 || H 8.582952 1.240553 0.108512 || H 8.264302 -0.139907 -0.971634 || O -7.232625 1.385770 -0.944739 || H -6.284829 1.175776 -0.711409 || H -7.365297 2.307765 -0.706135 || O -9.051605 -0.310407 0.177259 || H -8.426659 0.316631 -0.254564 || H -9.477033 -0.788563 -0.540608 || O -7.016044 -1.836743 1.519355 || H -6.191950 -1.497212 1.111386 || H -7.737973 -1.364738 1.070619 =====================================================================Sparfloxacin-3H2O Thermal Free Energy = -1610.646950 Coordinates: Atom XYZ F 1.852636 1.616629 0.740502 || F 2.610105 -2.619004 -1.215518 || O -4.983180 0.890656 -0.382919 || O -4.665187 -1.162815 0.454051 || O -2.428261 -2.081842 -1.242838 || N -0.868478 1.494455 0.013524 || N 0.024957 -2.995708 -1.658504 || N 3.643462 -0.314686 0.131690 || N 6.369757 0.029503 0.768740 || C -2.202305 1.245899 0.037944 || C -2.778604 0.048846 -0.257669 || C -1.950877 -1.026492 -0.777637 || C -0.501215 -0.795807 -0.706357 || C 0.018103 0.440621 -0.225763 || C 1.381463 0.547032 0.041999 || C 2.309179 -0.472048 -0.225344 || C 1.771035 -1.622247 -0.806004 || C 0.414997 -1.830666 -1.045650 || C 4.420071 0.760280 -0.501622 || C 5.559074 1.206288 0.422308 || C 5.590549 -1.018921 1.440049 || C 4.460196 -1.470425 0.498709 || C 6.498269 -2.184231 1.829070 || C 6.433033 2.277097 -0.232719 || C -0.421972 2.871709 0.182056 || C 0.268836 3.564474 -0.955642 || C -1.128725 3.968322 -0.564060 || C -4.264357 -0.097196 -0.060314 || H -2.821820 2.082224 0.319433 || H -0.974441 -3.153852 -1.663051 || H 0.635279 -3.788261 -1.557782 || H 3.774752 1.609367 -0.701190 || H 4.847535 0.413281 -1.449644 || H 5.095981 1.630116 1.327144 || H 5.110789 -0.620298 2.348435 || H 4.913420 -1.953362 -0.373226 || H 3.844894 -2.197257 1.022585 || H 5.929253 -2.951258 2.357690 || H 6.933748 -2.640457 0.940242 || H 7.296663 -1.851932 2.490679 || H 6.867017 1.900898 -1.158824 || H 7.235088 2.582921 0.438101 || H 5.843926 3.164460 -0.469237 || H -0.073341 3.100422 1.177298 || H 0.370395 3.012217 -1.878557 || H 1.096891 4.215320 -0.718975 || H -1.272342 4.906308 -0.049260 || H -1.912900 3.712749 -1.260541 || H 7.112130 0.331954 1.391678 || O -7.527418 1.404943 0.063401 || H -6.567709 1.147905 -0.080269 || H -7.507226 2.329716 0.329726 || O -6.998505 -2.466271 1.085500 || H -6.205939 -1.935687 0.848147 || H -7.680491 -1.791031 1.242934 || O -8.921171 -0.384415 1.579843 || H -8.433306 0.319112 1.091290 || H -8.881543 -0.126414 2.505743 =====================================================================Compound 1-3H2O Thermal Free Energy = -1412.072213 Coordinates: Atom XYZ O 2.124006 -2.218184 -0.999762 || C -0.197181 0.405271 0.031284 || O 4.546108 -1.289156 0.543613 || C -2.461498 -0.459819 -0.041583 || C 2.602454 -0.076042 -0.077916 || C 2.061343 1.151171 0.179871 || C 0.282423 -0.841723 -0.418214 || C 1.731740 -1.135560 -0.529863 || C -0.621934 -1.861326 -0.722859 || N -3.880708 -0.353701 0.101439 || C -4.572287 0.834701 -0.378105 || C -6.017779 0.494386 -0.707845 || N -6.707601 -0.077813 0.507348 || C -5.960293 -1.287961 1.014721 || C -4.499712 -0.951246 1.280802 || N 0.737903 1.443772 0.201979 || C -1.576535 0.553615 0.339927 || O 4.801017 0.773228 -0.307917 || C 4.104547 -0.222176 0.053338 || C 0.376645 2.858017 0.159204 || C -0.359433 3.397518 -1.033479 || C 1.084861 3.758783 -0.817625 || C -1.985796 -1.678103 -0.597893 || H -0.223023 -2.797693 -1.085304 || H 0.142175 3.288885 1.120217 || H -0.578605 2.705057 -1.832503 || H -1.120080 4.142517 -0.853951 || H 1.811005 3.317454 -1.483253 || H 1.329220 4.752842 -0.474189 || H 2.715836 1.988976 0.359965 || H -3.988019 -1.878935 1.527148 || H -4.430732 -0.298702 2.161734 || H -6.060816 -2.050519 0.246822 || H -6.457178 -1.621192 1.921385 || H -6.085583 -0.262030 -1.485236 || H -6.571164 1.379214 -1.009252 || H -4.094152 1.186663 -1.289496 || H -4.563573 1.666563 0.336994 || C -8.150720 -0.379448 0.244126 || H -8.599697 -0.751869 1.158969 || H -8.642250 0.534848 -0.071737 || H -8.209110 -1.129325 -0.537850 || N -2.886207 -2.691153 -0.922072 || H -3.798531 -2.348220 -1.184269 || H -2.531866 -3.366990 -1.581288 || C -2.075308 1.680818 1.217753 || H -1.322891 1.942480 1.956897 || H -2.336635 2.586675 0.673467 || H -2.953022 1.359766 1.769203 || O 7.322278 1.367402 0.218050 || H 7.290679 1.999342 0.942015 || H 6.377056 1.081905 0.060438 || O 9.027851 -0.742378 0.552699 || H 9.365941 -0.744658 1.453051 || H 8.441274 0.046409 0.490636 || O 6.914231 -2.671064 0.201614 || H 7.661150 -2.063091 0.334549 || H 6.111729 -2.118157 0.313730 =====================================================================Compound 2-3H2O Thermal Free Energy = -1509.178706 Coordinates: Atom XYZ O 2.544473 -2.074592 -1.420520 || C 0.392509 0.552826 -0.081515 || O 4.992538 -1.548193 0.243222 || C -1.927582 -0.138012 -0.268135 || C 3.154689 -0.113193 -0.213748 || C 2.694987 1.109215 0.188724 || C 0.794175 -0.658444 -0.680092 || C 2.219918 -1.037386 -0.814569 || C -0.174475 -1.567654 -1.115294 || N -3.329531 0.041032 -0.115887 || C -3.961769 1.327109 -0.399155 || C -5.352357 1.072653 -0.978023 || C -5.496578 -0.756238 0.764129 || C -3.992096 -0.723462 0.937858 || N 1.395913 1.492666 0.225881 || C -0.977488 0.758397 0.234475 || O 5.410899 0.608102 -0.222083 || C 4.637622 -0.384738 -0.064875 || C 1.136195 2.923331 0.353619 || C 0.454846 3.654082 -0.767298 || C 1.918519 3.882365 -0.504371 || C -1.523208 -1.308429 -0.971345 || H 0.165243 -2.475675 -1.592370 || H 0.920093 3.251493 1.358562 || H 0.197025 3.080839 -1.645307 || H -0.253752 4.424074 -0.501144 || H 2.619138 3.473428 -1.216484 || H 2.228809 4.808013 -0.043069 || H 3.403444 1.866239 0.484852 || H -3.603566 -1.741429 0.926102 || H -3.761500 -0.313101 1.933600 || H -5.250190 0.674315 -1.991042 || H -5.894167 2.016656 -1.063845 || H -3.347369 1.868195 -1.115461 || H -4.054584 1.954217 0.496348 || C -7.539490 0.041304 -0.235982 || N -2.489529 -2.203302 -1.427975 || H -3.383261 -1.763923 -1.598806 || H -2.192621 -2.783399 -2.197270 || C -1.418842 1.803936 1.235308 || H -0.660702 1.941063 2.001867 || H -1.631486 2.777666 0.796856 || H -2.319288 1.467213 1.738825 || C -6.145523 0.101034 -0.131275 || C -6.249658 -1.647448 1.533969 || C -7.632268 -1.700762 1.420060 || C -8.282282 -0.849301 0.527821 || H -8.043885 0.707337 -0.925186 || H -9.359172 -0.878816 0.431661 || H -8.199017 -2.399710 2.019989 || H -5.742716 -2.307791 2.227076 || O 7.892710 1.012536 0.580431 || H 7.814643 1.666895 1.280537 || H 6.957202 0.791981 0.304278 || O 9.409227 -1.185570 1.148083 || H 9.500154 -1.279134 2.100950 || H 8.879193 -0.366764 1.010693 || O 7.368124 -2.942837 0.113770 || H 8.084879 -2.397463 0.479446 || H 6.566652 -2.377865 0.159255 =====================================================================Compound 3-3H2O Thermal Free Energy = -1356.711682 Coordinates: Atom XYZ O 2.125783 -2.254633 -0.985685 || C -0.328982 0.260948 0.023348 || O 4.468852 -1.259673 0.626657 || C -2.553347 -0.687045 -0.098717 || C 2.497916 -0.109230 -0.023903 || C 1.899950 1.086503 0.236089 || C 0.219965 -0.962514 -0.425310 || C 1.677901 -1.198123 -0.510372 || C -0.647398 -2.010371 -0.749744 || N -3.955049 -0.571108 0.106812 || C -4.736245 -1.802203 0.157765 || C -6.100179 -1.533082 0.773249 || N -6.840773 -0.477028 -0.008436 || C -6.001751 0.770605 -0.129252 || C -4.636493 0.440325 -0.706613 || N 0.560945 1.328919 0.222659 || C -1.716009 0.368437 0.303115 || O 4.668045 0.825301 -0.184444 || C 4.001387 -0.201112 0.143164 || C 0.152087 2.730663 0.180882 || C -0.571690 3.252669 -1.026680 || C 0.854477 3.658758 -0.774708 || C -2.008847 -1.867049 -0.635766 || H -0.215447 -2.932869 -1.107627 || H -0.118616 3.147021 1.138553 || H -0.749802 2.558387 -1.834310 || H -1.360067 3.971686 -0.861546 || H 1.610052 3.244175 -1.424681 || H 1.059105 4.658086 -0.420900 || H 2.512243 1.947387 0.452464 || H -4.057856 1.357843 -0.730162 || H -4.742729 0.100262 -1.746133 || H -5.919692 1.186326 0.871656 || H -6.539725 1.464543 -0.768868 || H -6.009755 -1.158141 1.789388 || H -6.712831 -2.429999 0.770423 || H -4.233181 -2.529917 0.789977 || H -4.868158 -2.258236 -0.833348 || C -8.192053 -0.193375 0.569737 || H -8.683727 0.550147 -0.048838 || H -8.764807 -1.114658 0.579548 || H -8.062449 0.180973 1.579800 || C -2.281785 1.466738 1.174118 || H -1.570095 1.742463 1.948467 || H -2.551078 2.374941 0.637033 || H -3.178213 1.096029 1.665676 || H -2.653609 -2.677540 -0.937158 || O 7.161012 1.452652 0.435385 || H 7.128664 1.869409 1.301335 || H 6.227240 1.152909 0.240097 || O 8.931082 -0.625408 0.229341 || H 9.445863 -0.687494 1.039384 || H 8.331771 0.146214 0.353554 || O 6.836832 -2.602526 0.123628 || H 7.578760 -1.975689 0.168724 || H 6.036004 -2.064695 0.298775 =====================================================================Compound 4-3H2O Thermal Free Energy = -1455.987563 Coordinates: Atom XYZ O 2.203189 -2.216823 -0.920788 || C -0.229296 0.360887 -0.033435 || O 4.537975 -1.203936 0.679353 || C -2.471455 -0.575204 -0.135134 || C 2.591351 -0.043512 -0.023547 || C 2.002641 1.168277 0.187622 || C 0.311665 -0.877529 -0.439794 || C 1.769605 -1.136840 -0.489727 || C -0.552050 -1.925998 -0.770122 || N -3.865638 -0.454939 0.082749 || C -4.639627 -1.613235 0.517040 || C -5.901714 -1.144888 1.223789 || N -6.723199 -0.272338 0.305372 || C -5.900708 0.883459 -0.210882 || C -4.612909 0.386960 -0.849719 || N 0.668919 1.425687 0.146502 || C -1.619708 0.480720 0.232175 || O 4.771490 0.871500 -0.147770 || C 4.090658 -0.146430 0.175904 || C 0.275626 2.829821 0.051738 || C -0.428880 3.317628 -1.181296 || C 0.998915 3.716215 -0.927113 || C -1.899603 -1.742112 -0.670337 || H -0.141209 -2.858841 -1.124429 || H -0.000031 3.281233 0.991850 || H -0.606046 2.598340 -1.967076 || H -1.210884 4.050307 -1.049580 || H 1.756952 3.270951 -1.553542 || H 1.211078 4.724673 -0.605191 || H 2.623456 2.027894 0.383581 || H -4.020914 1.257367 -1.119867 || H -4.840528 -0.150593 -1.780110 || H -5.698562 1.522684 0.644424 || H -6.512041 1.421336 -0.930321 || H -5.673376 -0.544204 2.100222 || H -6.525152 -1.987262 1.510685 || H -4.058305 -2.197913 1.225753 || H -4.914035 -2.275721 -0.311129 || C -7.989558 0.188293 0.957781 || H -8.545594 0.791724 0.248065 || H -8.566823 -0.684596 1.244846 || H -7.731799 0.775410 1.833117 || C -2.197415 1.619908 1.036977 || H -1.493259 1.950987 1.795293 || H -2.472793 2.485986 0.437137 || H -3.094503 1.269687 1.540309 || F -2.720489 -2.743647 -1.088477 || O 7.258066 1.484269 0.515464 || H 7.212383 1.908381 1.377251 || H 6.326106 1.190289 0.304823 || O 6.912758 -2.579103 0.314716 || H 7.657646 -1.954748 0.342273 || H 6.111579 -2.028223 0.439559 || O 9.016234 -0.610241 0.372276 || H 9.526405 -0.653121 1.186477 || H 8.421139 0.168090 0.472028 =====================================================================Compound 5-3H2O Thermal Free Energy = -1416.705188 Coordinates: Atom XYZ O 2.107736 -2.337539 -0.689034 || C -0.282657 0.329435 -0.021939 || O 4.521903 -1.141501 0.658041 || C -2.565324 -0.523954 -0.098890 || C 2.519881 -0.073886 -0.047646 || C 1.937740 1.144704 0.157995 || C 0.235663 -0.951353 -0.287548 || C 1.684982 -1.216392 -0.360206 || C -0.669537 -2.005739 -0.484495 || N -3.961424 -0.360505 -0.052091 || C -4.481223 1.002097 -0.094103 || C -5.955497 0.991475 -0.463415 || N -6.749324 0.152861 0.506237 || C -6.165250 -1.234183 0.594656 || C -4.687068 -1.172691 0.933931 || N 0.603250 1.389542 0.153170 || C -1.670485 0.523418 0.083875 || O 4.675388 0.839118 -0.390961 || C 4.030035 -0.147057 0.074469 || C 0.113711 2.723383 0.453295 || C -0.575800 3.527955 -0.616009 || C 0.798404 3.918588 -0.141670 || C -2.013087 -1.788443 -0.399935 || H -0.289545 -2.988387 -0.720125 || H -0.259724 2.821633 1.464086 || H -0.646298 3.083343 -1.597627 || H -1.425232 4.125181 -0.319823 || H 1.619218 3.750731 -0.822272 || H 0.907252 4.784634 0.493237 || H 2.558921 2.005881 0.343118 || H -4.308380 -2.188471 0.935465 || H -4.548441 -0.765488 1.944190 || H -6.332077 -1.703145 -0.371704 || H -6.717176 -1.772920 1.359403 || H -6.112335 0.557510 -1.447352 || H -6.366599 1.996360 -0.440567 || H -3.962296 1.568280 -0.863867 || H -4.341467 1.529754 0.858870 || C -8.207190 0.128630 0.165614 || H -8.726061 -0.460808 0.914095 || H -8.579057 1.147850 0.163366 || H -8.323121 -0.318991 -0.815902 || F -2.859423 -2.825002 -0.644282 || H -2.044497 1.502668 0.323220 || O 7.165349 1.579069 0.100527 || H 7.155189 2.049265 0.939232 || H 6.234582 1.241394 -0.037862 || O 6.951301 -2.462655 0.539803 || H 7.666864 -1.829290 0.360666 || H 6.130843 -1.926442 0.558678 || O 8.976194 -0.466332 0.078097 || H 9.373604 -0.495233 -0.797187 || H 8.356381 0.299214 0.064343 =====================================================================Mg(H2O)4-Ciprofloxacin Thermal Free Energy = -1653.842599 Coordinates: Atom XYZ F 2.363922 -2.876379 0.299896 || O -2.208999 -1.002246 0.060047 || C 0.863018 0.929662 -0.127116 || O -4.281677 0.875090 -0.195559 || C 2.790016 -0.553946 -0.009900 || C -1.930708 1.361485 -0.229888 || C -1.000493 2.371993 -0.324917 || C -0.021973 -0.160598 -0.028773 || C -1.465720 0.019551 -0.056935 || C 0.522823 -1.450594 0.101528 || N 4.166721 -0.799778 0.050649 || C 5.053539 0.335772 0.293407 || C 6.397484 -0.151292 0.810630 || N 7.003684 -1.138260 -0.153204 || C 6.062663 -2.275054 -0.460217 || C 4.733325 -1.725315 -0.942029 || N 0.330276 2.211411 -0.251944 || C 2.250322 0.721212 -0.128491 || O -3.634421 2.980131 -0.519021 || C -3.386664 1.780243 -0.323975 || C 1.209971 3.363891 -0.401089 || C 1.996350 3.866086 0.778815 || C 0.846826 4.672025 0.234949 || C 1.872957 -1.625550 0.117393 || H -0.136065 -2.297886 0.209984 || H 2.906382 1.565615 -0.238726 || H 1.686661 3.396431 -1.370845 || H 1.838967 3.368721 1.724392 || H 3.007553 4.197216 0.595911 || H -0.046572 4.721031 0.838634 || H 1.054695 5.562972 -0.337548 || H -1.349879 3.381159 -0.464625 || H 4.065161 -2.563345 -1.100568 || H 4.863675 -1.215850 -1.905129 || H 5.948882 -2.843530 0.458307 || H 6.532256 -2.894723 -1.217807 || H 6.289713 -0.670481 1.758392 || H 7.096364 0.671545 0.922591 || H 4.627095 0.973392 1.063586 || H 5.197166 0.947195 -0.606481 || H 7.872127 -1.506513 0.234437 || Mg -4.210891 -1.086732 0.088470 || O -4.261481 -1.078630 2.232388 || H -5.075570 -0.791122 2.660662 || H -3.538576 -0.666252 2.717647 || O -4.245591 -1.687982 -1.972517 || H -3.454205 -1.496108 -2.487950 || H -4.994698 -1.469721 -2.537937 || O -4.374141 -3.177254 0.385507 || H -4.100687 -3.782144 -0.312242 || H -4.095370 -3.562546 1.223045 || O -6.312680 -1.022226 0.162817 || H -6.747744 -0.222329 -0.152082 || H -6.907203 -1.760636 -0.004506 =====================================================================Mg(H2O)4-Fleroxacin Thermal Free Energy = -1853.603355 Coordinates: Atom XYZ F -2.139912 -2.699310 0.378467 || F -2.644400 1.850033 -0.677225 || F -0.008789 4.370508 1.477991 || N 0.181185 2.242707 -0.533547 || N -3.835307 -0.606458 -0.077517 || N -6.675823 -1.048614 -0.077207 || C 3.866740 1.582245 -0.353559 || C 2.384352 1.255274 -0.313171 || C 1.828074 -0.038235 -0.080719 || C 0.369023 -0.124979 -0.092700 || C -0.440139 1.009228 -0.324419 || C 1.524673 2.306938 -0.515984 || C -0.539787 3.530216 -0.689054 || C -1.080601 4.071218 0.616278 || C -1.835158 0.812063 -0.363321 || C -2.453143 -0.410589 -0.119494 || C -1.583017 -1.496256 0.121879 || C -0.227639 -1.376558 0.123502 || C -4.435235 -1.505469 -1.067438 || C -5.713297 -2.121313 -0.524022 || C -6.008829 -0.125046 0.913416 || C -4.738298 0.468598 0.324821 || C -7.950280 -1.622566 0.461946 || O 4.696912 0.622577 -0.185815 || O 4.194645 2.761305 -0.547945 || O 2.494117 -1.092519 0.123664 || H 1.951482 3.283123 -0.679838 || H -1.341678 3.427432 -1.409073 || H 0.178270 4.234549 -1.096927 || H -1.624302 4.995443 0.429590 || H -1.722016 3.365559 1.137326 || H 0.398455 -2.233167 0.315314 || H -3.752399 -2.315114 -1.302648 || H -4.641809 -0.967767 -2.000512 || H -6.212283 -2.713134 -1.285813 || H -5.514762 -2.742301 0.345519 || H -5.798808 -0.718485 1.799365 || H -6.719754 0.658479 1.159714 || H -4.993080 1.132451 -0.507059 || H -4.271349 1.071542 1.098178 || H -8.401388 -2.243614 -0.304906 || H -8.613578 -0.803987 0.721238 || H -7.719212 -2.214620 1.341259 || Mg 4.499690 -1.319868 0.129765 || O 4.689169 -1.776733 -1.949812 || H 4.501401 -1.082158 -2.590570 || H 4.294511 -2.584835 -2.295643 || O 4.796523 -1.055953 2.226459 || H 4.447456 -1.669498 2.881926 || H 4.653163 -0.169284 2.575746 || O 4.120171 -3.369215 0.418285 || H 3.254609 -3.678868 0.705403 || H 4.773086 -4.000774 0.737343 || O 6.551789 -1.839123 0.159966 || H 7.057693 -1.784914 -0.658021 || H 7.116307 -1.503520 0.864640 =====================================================================Mg(H2O)4-Lomefloxacin Thermal Free Energy = -1754.338473 Coordinates: Atom XYZ F -2.254467 -2.496461 -0.176429 || F -2.676691 2.174466 -0.014397 || O 4.194656 2.902130 0.028723 || O 4.647710 0.721927 0.011605 || O 2.408098 -0.973212 -0.025040 || N 0.172467 2.478579 -0.107250 || N -3.899837 -0.313856 -0.214056 || N -6.682381 -0.824268 -0.435126 || C 1.513735 2.508714 -0.064243 || C 2.351834 1.418698 -0.030378 || C 1.766066 0.119407 -0.041651 || C 0.307535 0.068462 -0.073133 || C -0.315014 -1.189947 -0.079418 || C -1.671471 -1.278721 -0.121903 || C -2.517227 -0.148136 -0.134455 || C -1.877918 1.086816 -0.094472 || C -0.476467 1.244940 -0.098823 || C -4.591428 -1.013050 0.869585 || C -5.797906 -1.785857 0.344921 || C -6.607016 -2.453465 1.442879 || C -5.938924 -0.070197 -1.508758 || C -4.746273 0.653845 -0.904620 || C -0.517721 3.801421 -0.147371 || C -0.910674 4.306914 1.234305 || C 3.840617 1.713724 0.006397 || H 1.961551 3.489911 -0.064636 || H 0.294873 -2.079009 -0.078443 || H -4.910027 -0.302665 1.643237 || H -3.921488 -1.725085 1.339386 || H -5.464556 -2.514878 -0.390575 || H -7.466331 -2.982155 1.033190 || H -6.957283 -1.730052 2.178897 || H -5.979572 -3.181408 1.953709 || H -5.628337 -0.803378 -2.247265 || H -6.637555 0.628490 -1.959401 || H -4.194578 1.114622 -1.718326 || H -5.092490 1.452558 -0.240368 || H -1.369159 3.726737 -0.810471 || H 0.189531 4.482465 -0.611153 || H -1.386796 5.281870 1.132755 || H -0.032902 4.422569 1.869409 || H -1.611814 3.636960 1.726873 || H -7.450250 -1.345976 -0.857985 || Mg 4.396720 -1.247424 -0.009397 || O 4.439220 -1.527851 -2.133623 || H 3.748385 -1.121899 -2.668663 || H 5.270252 -1.365568 -2.593927 || O 4.385796 -1.555728 2.114132 || H 3.662135 -1.165375 2.616769 || H 5.186054 -1.397956 2.627206 || O 4.349994 -3.363987 -0.019375 || H 4.004292 -3.838869 0.743894 || H 4.049045 -3.830799 -0.806277 || O 6.490210 -1.391960 -0.053433 || H 7.008067 -0.602669 0.138551 || H 7.021028 -2.156525 0.191786 =====================================================================Mg(H2O)4-Moxifloxacin Thermal Free Energy = -1885.057593 Coordinates: Atom XYZ F 1.379031 -2.989103 -0.643463 || N -0.502499 2.150159 0.120652 || N 3.279663 -0.930155 -0.246751 || N 6.743711 -0.025093 -1.093841 || O -5.122752 0.839578 0.369605 || O -4.434800 2.927327 0.717274 || O -3.087169 -1.032442 -0.130672 || O 2.286579 1.568795 0.448928 || C -1.828643 2.309918 0.277677 || C -2.769879 1.308680 0.255917 || C -2.326730 -0.025831 -0.006153 || C -0.887869 -0.216011 -0.112506 || C -0.383884 -1.511007 -0.303886 || C 0.957285 -1.725367 -0.380665 || C 1.922029 -0.702226 -0.199684 || C 1.407369 0.584799 0.070729 || C 0.021978 0.856396 0.012505 || C -4.209795 1.733848 0.465186 || C 0.312112 3.356863 -0.043250 || C 0.950940 3.639141 -1.366448 || C -0.208655 4.479892 -0.895398 || C 2.578251 1.561602 1.861564 || C 4.217041 0.042787 -0.830087 || C 5.454721 -0.814294 -1.118322 || C 7.241559 0.392023 0.274476 || C 7.299646 -0.813828 1.196585 || C 5.934518 -1.496715 1.301314 || C 5.412517 -1.937797 -0.073753 || C 3.915998 -2.255782 -0.083482 || H -2.164574 3.324949 0.405973 || H -1.069472 -2.335056 -0.422694 || H 0.862771 3.626626 0.843167 || H 0.752773 2.945841 -2.170691 || H 1.948061 4.051699 -1.354320 || H -0.020960 5.482404 -0.541352 || H -1.149809 4.352425 -1.408404 || H 1.677368 1.768934 2.440046 || H 3.308516 2.349013 2.023246 || H 2.992630 0.601058 2.166607 || H 4.439005 0.858593 -0.145116 || H 3.811980 0.483195 -1.740661 || H 5.397199 -1.231499 -2.120252 || H 6.558321 1.152034 0.642461 || H 8.214360 0.848218 0.115642 || H 7.633051 -0.469246 2.174527 || H 8.053898 -1.517456 0.836769 || H 5.223146 -0.815872 1.772262 || H 6.003350 -2.371909 1.945976 || H 5.984066 -2.797797 -0.420735 || H 3.681371 -2.923349 -0.911184 || H 3.589705 -2.726208 0.841435 || H 6.646706 0.799517 -1.687178 || Mg -5.092135 -1.103671 0.015414 || O -5.190137 -1.586268 2.098200 || H -4.910233 -0.920282 2.735620 || H -4.830967 -2.427028 2.402279 || O -4.881817 -3.174258 -0.313908 || H -5.589898 -3.756808 -0.607365 || H -4.056450 -3.522434 -0.667753 || O -7.177057 -1.472966 0.111354 || H -7.625310 -1.389844 0.959893 || H -7.755399 -1.084201 -0.553585 || O -5.521477 -0.797944 -2.059696 || H -5.338231 0.078555 -2.415854 || H -5.252768 -1.429591 -2.735573 =====================================================================Mg(H2O)4-Norfloxacin Thermal Free Energy = -1615.771651 Coordinates: Atom XYZ F -2.419018 -2.729643 -0.076334 || N -0.326598 2.365495 -0.178459 || N -4.203672 -0.613606 -0.117461 || N -7.049761 -0.917348 0.057590 || O 4.269053 0.965949 -0.077689 || O 3.653539 3.102165 -0.185694 || O 2.166073 -0.894241 0.004479 || C 1.006561 2.511595 -0.172009 || C 1.924386 1.486721 -0.114958 || C 1.439008 0.142441 -0.053607 || C -0.568333 -1.305686 -0.025812 || C -1.919224 -1.469158 -0.041754 || C -2.825565 -0.380671 -0.066323 || C -2.269441 0.893088 -0.104317 || C -0.878914 1.089556 -0.118566 || C -0.007979 -0.016411 -0.060905 || C 3.385912 1.892632 -0.127531 || C -1.168408 3.584520 -0.216681 || C -1.641945 4.028742 1.162847 || C -5.076772 0.499374 -0.482888 || C -6.416220 -0.023664 -0.977512 || C -6.121240 -2.023519 0.486977 || C -4.798273 -1.439326 0.944813 || H 0.082009 -2.166426 -0.014689 || H -2.926998 1.743053 -0.105499 || H -0.793627 4.254586 1.807610 || H -2.242490 4.931839 1.059649 || H -2.251819 3.270273 1.650295 || H -0.561591 4.359143 -0.676245 || H -2.001461 3.400853 -0.889645 || H 1.373467 3.524949 -0.218782 || H -4.942682 -0.842799 1.854019 || H -4.142270 -2.264063 1.194778 || H -6.609040 -2.571487 1.287042 || H -5.990965 -2.672482 -0.374220 || H -7.105721 0.790804 -1.176409 || H -6.294913 -0.625842 -1.873167 || H -5.228601 1.194422 0.352649 || H -4.633454 1.057428 -1.303644 || H -7.909646 -1.317390 -0.317589 || Mg 4.174506 -1.007770 0.013402 || O 4.432168 -1.178524 -2.103678 || H 4.236673 -0.388485 -2.619734 || H 4.073830 -1.923761 -2.597946 || O 4.431150 -1.005124 2.134705 || H 4.082624 -1.732299 2.661960 || H 4.218421 -0.193863 2.608860 || O 3.894298 -3.090194 0.160673 || H 3.031953 -3.479368 -0.019512 || H 4.560034 -3.755347 -0.042036 || O 6.250814 -1.424214 0.030393 || H 6.781211 -1.227795 -0.749245 || H 6.774263 -1.175636 0.799842 =====================================================================Mg(H2O)4-Ofloxacin Thermal Free Energy = -1768.405273 Coordinates: Atom XYZ F 2.132506 -2.651295 0.050914 || O -2.563190 -1.028071 0.003522 || O -4.726976 0.756884 -0.013835 || O -4.191418 2.911736 -0.174693 || O 2.591757 2.036027 -0.387857 || N -0.195621 2.307776 -0.188534 || N 3.797949 -0.513848 -0.117916 || N 6.596195 -1.106185 0.037574 || C -3.881430 1.712660 -0.100720 || C -1.527246 2.422996 -0.167078 || H -1.922055 3.427049 -0.193536 || C -2.405008 1.360785 -0.111195 || C -1.871787 0.033192 -0.062018 || C 0.190521 -1.351386 -0.043161 || H -0.414357 -2.240780 0.029750 || C 1.552525 -1.431299 -0.048794 || C 2.413640 -0.314941 -0.145793 || C 1.801391 0.937520 -0.237023 || C 0.395816 1.054807 -0.164664 || C -0.418716 -0.088328 -0.093738 || C 0.670239 3.512445 -0.156877 || H 0.133440 4.294367 -0.690403 || C 1.923252 3.179087 -0.949063 || H 1.677700 2.970395 -1.991105 || H 2.637888 3.993988 -0.902004 || C 0.953498 3.955870 1.277127 || H 0.023999 4.153610 1.807938 || H 1.540209 4.873444 1.263153 || H 1.511358 3.198232 1.824993 || C 7.771931 -1.846091 0.596699 || H 8.449952 -1.129438 1.048038 || H 8.265297 -2.373759 -0.212866 || H 7.412986 -2.548509 1.341731 || C 4.435416 -1.267622 -1.193693 || H 4.750843 -0.597092 -2.003554 || H 3.740162 -1.984718 -1.617926 || C 5.631950 -2.037067 -0.658326 || H 5.325742 -2.772609 0.080694 || H 6.178088 -2.528265 -1.458969 || C 5.892395 -0.288205 1.094477 || H 6.619971 0.410230 1.498650 || H 5.584101 -0.984447 1.869887 || C 4.698370 0.448190 0.502717 || H 4.192609 0.961064 1.315120 || H 5.043384 1.209894 -0.204008 || Mg -4.556602 -1.217192 0.088970 || O -4.658072 -1.620312 -2.016541 || H -3.944291 -1.276709 -2.565300 || H -5.473530 -1.459121 -2.503982 || O -4.512073 -1.407773 2.225328 || H -3.791973 -0.992418 2.712282 || H -5.319989 -1.208707 2.711650 || O -4.602840 -3.331225 0.198002 || H -4.315453 -3.856990 -0.556062 || H -4.277337 -3.769285 0.991658 || O -6.653314 -1.266550 0.247405 || H -7.138794 -0.462697 0.032017 || H -7.224476 -2.014386 0.044521 =====================================================================Mg(H2O)4-Pefloxacin Thermal Free Energy = -1655.064375 Coordinates: Atom XYZ F -2.205560 -2.577629 0.306072 || O 4.058657 3.012261 -0.351625 || O 4.602680 0.866956 -0.115672 || O 2.440555 -0.913506 0.079599 || N 0.055778 2.408932 -0.306687 || N -3.915570 -0.430338 -0.004167 || N -6.784916 -0.675938 -0.230151 || C 1.393044 2.510891 -0.310788 || C 2.276781 1.462086 -0.186707 || C 1.747827 0.141042 -0.040978 || C 0.296417 0.029563 -0.039426 || C -0.305407 -1.233619 0.101246 || C -1.661027 -1.351997 0.104497 || C -2.529916 -0.244429 -0.051847 || C -1.933696 1.004153 -0.183134 || C -0.537555 1.157632 -0.168875 || C -0.747227 3.650706 -0.406796 || C -1.237302 4.155870 0.945711 || C 3.750874 1.817936 -0.221761 || C -4.764237 0.740819 0.191101 || C -6.134160 0.317943 0.699781 || C -5.864133 -1.844816 -0.477141 || C -4.511674 -1.364606 -0.968595 || C -8.126824 -1.116056 0.269708 || H 1.793286 3.506273 -0.422761 || H 0.315835 -2.105901 0.231816 || H -2.562235 1.866416 -0.313261 || H -1.570997 3.470616 -1.092400 || H -0.106436 4.390187 -0.877691 || H -1.879115 3.431870 1.444354 || H -1.809578 5.071024 0.797838 || H -0.397164 4.380494 1.601539 || H -4.869642 1.333209 -0.726997 || H -4.330943 1.384760 0.952579 || H -6.058519 -0.169284 1.668093 || H -6.796279 1.175115 0.776657 || H -6.340599 -2.485386 -1.213294 || H -5.776563 -2.377795 0.466266 || H -3.878386 -2.234543 -1.094456 || H -4.614395 -0.883903 -1.949767 || H -8.562740 -1.788727 -0.461497 || H -8.753369 -0.239400 0.395802 || H -7.990480 -1.624984 1.218058 || Mg 4.443457 -1.093926 0.090157 || O 6.504900 -1.581683 0.107443 || H 7.023704 -1.451449 -0.693581 || H 7.053594 -1.304626 0.849053 || O 4.095742 -3.154252 0.358258 || H 4.741069 -3.847646 0.186328 || H 3.222048 -3.525108 0.194425 || O 4.683246 -1.387579 -2.018305 || H 4.293764 -2.141077 -2.474968 || H 4.525741 -0.618229 -2.576828 || O 4.715291 -0.987742 2.204494 || H 4.363009 -1.685614 2.767585 || H 4.527594 -0.153473 2.648108 =====================================================================Mg(H2O)4-Sparfloxacin Thermal Free Energy = -1887.073519 Coordinates: Atom XYZ F -2.581926 1.730535 -0.583901 || F -1.915459 -2.735746 0.762308 || O 4.098482 2.914588 -1.070875 || O 4.787686 0.878045 -0.505457 || O 2.758103 -0.901269 0.225009 || N 0.189464 2.245565 -0.364050 || N 0.709676 -2.530036 0.570736 || N -3.693746 -0.639128 0.034472 || N -6.509981 -0.821663 -0.195252 || C 1.512540 2.373417 -0.546146 || C 2.431740 1.364486 -0.427333 || C 1.969653 0.066972 -0.027504 || C 0.528605 -0.123879 0.068253 || C -0.357343 0.976281 -0.149981 || C -1.732157 0.754135 -0.178334 || C -2.308480 -0.488394 0.106718 || C -1.421944 -1.519507 0.401447 || C -0.035447 -1.406616 0.354242 || C -4.539220 0.158144 0.921239 || C -5.871445 0.482401 0.256286 || C -5.612125 -1.685261 -1.066142 || C -4.293377 -1.916656 -0.331370 || C -6.331091 -2.976792 -1.418399 || C -6.831334 1.233315 1.163045 || C -0.620200 3.465989 -0.341597 || C -1.262465 3.899119 0.941241 || C -0.098462 4.674493 0.380581 || C 3.874072 1.756453 -0.688234 || H 1.862747 3.364642 -0.778900 || H 1.687135 -2.380992 0.755322 || H 0.251236 -3.311447 1.006236 || H -4.048853 1.094978 1.161687 || H -4.715597 -0.374016 1.864894 || H -5.689357 1.036986 -0.661523 || H -5.429292 -1.087443 -1.956459 || H -4.463176 -2.560055 0.539387 || H -3.634774 -2.448188 -1.011282 || H -5.704168 -3.561591 -2.088897 || H -6.532121 -3.577780 -0.531331 || H -7.271884 -2.778333 -1.929984 || H -7.019456 0.686257 2.086878 || H -7.781921 1.417582 0.664353 || H -6.397385 2.197297 1.421554 || H -1.166814 3.630261 -1.256513 || H -1.070150 3.300309 1.819495 || H -2.256977 4.313565 0.879038 || H -0.279617 5.631401 -0.085045 || H 0.841168 4.599559 0.906513 || H -7.365938 -0.608932 -0.709028 || Mg 4.774644 -0.998012 0.089927 || O 4.872602 -1.669796 -1.936225 || H 4.617748 -1.021376 -2.602161 || H 4.527363 -2.518518 -2.233567 || O 4.791724 -3.006666 0.755743 || H 5.647559 -3.449619 0.728546 || H 4.125554 -3.682647 0.593957 || O 6.886918 -1.290435 0.021391 || H 7.319603 -1.275261 -0.839311 || H 7.446569 -0.790558 0.625611 || O 5.171902 -0.481507 2.119221 || H 4.939211 0.405121 2.415827 || H 4.925953 -1.083603 2.830120 =====================================================================Mg(H2O)4-Compound 1 Thermal Free Energy = -1688.503793 Coordinates: Atom XYZ O -2.491707 -1.049160 0.195626 || C 0.442147 1.078625 -0.162489 || O -4.690158 0.583563 -0.434175 || C 2.415888 -0.312945 0.026484 || C -2.387779 1.270364 -0.365234 || C -1.542967 2.356846 -0.432842 || C -0.363482 -0.054352 0.080341 || C -1.824986 0.008410 -0.016099 || C 0.232326 -1.282346 0.375052 || N 3.824646 -0.567292 -0.022386 || C 4.740440 0.301115 0.706774 || C 6.023342 -0.450979 1.028616 || N 6.655859 -0.979614 -0.237594 || C 5.678516 -1.841721 -0.999686 || C 4.385706 -1.084305 -1.268276 || N -0.209711 2.319612 -0.294739 || C 1.846544 0.915639 -0.314991 || O -4.192973 2.700010 -0.909317 || C -3.860144 1.548897 -0.587366 || C 0.465842 3.603908 -0.089466 || C 1.154980 3.872514 1.216375 || C -0.126678 4.586637 0.883100 || C 1.607917 -1.416254 0.428053 || H -0.409506 -2.123409 0.588415 || H 0.905843 4.015487 -0.983255 || H 1.104241 3.101113 1.970494 || H 2.085891 4.418086 1.183388 || H -1.010721 4.297791 1.430883 || H -0.087908 5.628280 0.602169 || H -1.974650 3.333954 -0.571506 || H 3.682541 -1.777609 -1.725347 || H 4.577298 -0.293168 -2.005412 || H 5.508254 -2.722950 -0.386469 || H 6.159368 -2.137128 -1.927781 || H 5.834229 -1.313372 1.662293 || H 6.750342 0.200125 1.506046 || H 4.282760 0.599063 1.647442 || H 4.996514 1.218680 0.163319 || C 7.938852 -1.701329 0.037313 || H 8.364983 -2.022529 -0.907449 || H 8.615375 -1.021299 0.544023 || H 7.723936 -2.558701 0.666535 || N 2.193997 -2.583891 0.872482 || H 1.651901 -3.427939 0.791922 || C 2.703787 1.965627 -0.985785 || H 2.144411 2.474912 -1.765170 || H 3.088925 2.718605 -0.301049 || H 3.552107 1.496957 -1.471115 || Mg -4.478163 -1.317277 0.064158 || O -4.945648 -0.891962 2.110437 || H -4.838158 0.025043 2.386437 || H -4.622077 -1.435768 2.836815 || O -4.518396 -1.961990 -1.975534 || H -4.086465 -2.789793 -2.213294 || H -4.283927 -1.323088 -2.657471 || O -4.080838 -3.331556 0.549380 || H -3.227743 -3.573231 0.925686 || H -4.733211 -3.951038 0.892232 || O -6.520436 -1.882069 0.001335 || H -7.133806 -1.494213 0.634692 || H -6.970454 -1.906743 -0.849933 || H 3.173876 -2.691311 0.677016 =====================================================================Mg(H2O)4-Compound 2 Thermal Free Energy = -1785.611700 Coordinates: Atom XYZ O -2.853363 -1.148030 0.223545 || C -0.167655 1.271741 -0.217560 || O -5.216992 0.218002 -0.445607 || C 1.953788 0.126133 0.042340 || C -3.001923 1.151856 -0.410918 || C -2.280132 2.319249 -0.523397 || C -0.846824 0.066612 0.062273 || C -2.302355 -0.031395 -0.025469 || C -0.114001 -1.081467 0.387250 || N 3.366653 0.067862 0.083626 || C 4.157547 1.160567 0.646550 || C 5.364980 0.568666 1.371097 || C 5.472508 -1.038411 -0.582095 || C 4.055416 -0.672238 -0.972750 || N -0.949280 2.428818 -0.391505 || C 1.246255 1.264241 -0.358441 || O -4.953995 2.358508 -0.991893 || C -4.496033 1.261883 -0.634021 || C -0.411609 3.782835 -0.236975 || C 0.255529 4.165486 1.051417 || C -1.097059 4.729826 0.709605 || C 1.264087 -1.058178 0.446133 || H -0.658306 -1.982619 0.626097 || H -0.023013 4.208030 -1.148136 || H 0.291806 3.418352 1.830155 || H 1.123619 4.804207 0.990333 || H -1.941917 4.366663 1.274836 || H -1.170534 5.760162 0.395850 || H -2.813370 3.239089 -0.696254 || H 3.491503 -1.577742 -1.192278 || H 4.084337 -0.087802 -1.904992 || H 5.028118 0.087308 2.292990 || H 6.044736 1.370591 1.665357 || H 3.536532 1.719758 1.342441 || H 4.504794 1.859156 -0.123813 || C 7.419468 -0.796443 0.817663 || N 1.993672 -2.179942 0.815481 || H 2.913086 -1.965095 1.173866 || H 1.495823 -2.842568 1.388891 || C 1.983972 2.356001 -1.102836 || H 1.358509 2.766074 -1.890757 || H 2.319972 3.180230 -0.476307 || H 2.858911 1.932354 -1.585946 || C 6.100838 -0.439838 0.515705 || C 6.170258 -1.974179 -1.350886 || C 7.477568 -2.323391 -1.040131 || C 8.107127 -1.729042 0.052540 || H 7.909492 -0.331005 1.663948 || H 9.126310 -1.990133 0.303243 || H 8.001572 -3.052749 -1.642648 || H 5.679228 -2.434386 -2.199656 || Mg -4.798754 -1.628067 0.121927 || O -4.190672 -3.535113 0.783568 || H -4.696664 -4.344815 0.661057 || H -3.257192 -3.769212 0.744039 || O -6.764043 -2.422662 0.084321 || H -7.216810 -2.516800 -0.760538 || H -7.412858 -2.100830 0.719317 || O -4.798368 -2.295270 -1.919101 || H -4.221852 -3.002412 -2.228484 || H -4.739632 -1.590070 -2.573476 || O -5.299671 -1.207494 2.157990 || H -4.916271 -1.740860 2.862878 || H -5.245873 -0.289842 2.446502 =====================================================================Mg(H2O)4-Compound 3 Thermal Free Energy = -1633.143209 Coordinates: Atom XYZ O -2.477430 -1.080908 0.195104 || C 0.564665 0.893558 -0.195024 || O -4.592884 0.654896 -0.453348 || C 2.474546 -0.575626 0.003556 || C -2.259712 1.223604 -0.399006 || C -1.362519 2.259966 -0.475283 || C -0.304852 -0.197080 0.043358 || C -1.756814 -0.065505 -0.036478 || C 0.249738 -1.456323 0.310746 || N 3.871202 -0.790919 -0.063200 || C 4.351734 -2.164051 -0.183148 || C 5.788081 -2.174268 -0.682097 || N 6.684709 -1.380827 0.235506 || C 6.143412 0.014702 0.420461 || C 4.696961 -0.031375 0.881450 || N -0.028459 2.161332 -0.327424 || C 1.958994 0.687863 -0.339440 || O -3.987740 2.729341 -0.986476 || C -3.716091 1.572438 -0.631781 || C 0.701073 3.413826 -0.110810 || C 1.396378 3.640801 1.199451 || C 0.146018 4.409828 0.870685 || C 1.608509 -1.634619 0.339276 || H -0.420101 -2.278300 0.509518 || H 1.160795 3.814634 -0.999457 || H 1.312952 2.864709 1.945787 || H 2.349016 4.147840 1.173348 || H -0.750573 4.150877 1.413252 || H 0.227308 5.451958 0.601039 || H -1.742537 3.256064 -0.631574 || H 4.342052 0.990398 0.960186 || H 4.638221 -0.470629 1.886412 || H 6.239969 0.513107 -0.540659 || H 6.771230 0.513867 1.152910 || H 5.867133 -1.715932 -1.664232 || H 6.177577 -3.187459 -0.721616 || H 3.753632 -2.699763 -0.916195 || H 4.288447 -2.714991 0.764655 || C 8.106103 -1.375203 -0.236634 || H 8.705620 -0.822203 0.478794 || H 8.450985 -2.401678 -0.304408 || H 8.143036 -0.897487 -1.210031 || C 2.860820 1.687049 -1.026550 || H 2.323933 2.207327 -1.815169 || H 3.290307 2.439005 -0.366484 || H 3.682914 1.147486 -1.490816 || H 2.007955 -2.602713 0.596680 || Mg -4.481509 -1.237050 0.109402 || O -4.586882 -1.900076 -1.925053 || H -4.371550 -1.237792 -2.591313 || H -4.181307 -2.723403 -2.217865 || O -6.552854 -1.685297 0.074700 || H -7.017041 -1.678579 -0.769257 || H -7.133050 -1.267298 0.720057 || O -4.891422 -0.742658 2.147425 || H -4.592004 -1.325036 2.854145 || H -4.715419 0.158635 2.438666 || O -4.210563 -3.218381 0.771913 || H -4.866203 -3.916223 0.671212 || H -3.341419 -3.631773 0.734909 =====================================================================Mg(H2O)4-Compound 4 Thermal Free Energy = -1732.416688 Coordinates: Atom XYZ O -2.544922 -1.017754 0.173765 || C 0.490879 0.972969 -0.155800 || O -4.655270 0.704314 -0.524967 || C 2.412230 -0.498105 0.058047 || C -2.328358 1.287527 -0.421279 || C -1.434170 2.329703 -0.477016 || C -0.377301 -0.119587 0.063189 || C -1.830590 0.003383 -0.046194 || C 0.162821 -1.377989 0.356280 || N 3.804892 -0.713892 -0.005710 || C 4.336820 -1.997082 -0.454993 || C 5.736257 -1.798049 -1.016425 || N 6.640018 -1.186496 0.026914 || C 6.051368 0.101291 0.550133 || C 4.628253 -0.110763 1.042047 || N -0.104508 2.238309 -0.299715 || C 1.889597 0.763656 -0.276391 || O -4.049940 2.779168 -1.059073 || C -3.781410 1.626542 -0.689892 || C 0.613413 3.495940 -0.069713 || C 1.283958 3.728757 1.252338 || C 0.033378 4.487434 0.901810 || C 1.515591 -1.526898 0.405496 || H -0.494263 -2.206560 0.567244 || H 1.083467 3.900107 -0.951313 || H 1.194048 2.952562 1.997865 || H 2.232658 4.243586 1.242033 || H -0.870448 4.221319 1.428619 || H 0.110959 5.529917 0.632573 || H -1.816454 3.323675 -0.640852 || H 4.226290 0.859303 1.320138 || H 4.630723 -0.730750 1.948173 || H 6.084389 0.808496 -0.274239 || H 6.694789 0.450748 1.352508 || H 5.735324 -1.118026 -1.864225 || H 6.177012 -2.746355 -1.310257 || H 3.714130 -2.393677 -1.252701 || H 4.366867 -2.745510 0.343706 || C 8.034696 -0.992044 -0.482912 || H 8.644285 -0.598722 0.323904 || H 8.419490 -1.951143 -0.813422 || H 8.003503 -0.290646 -1.310060 || C 2.817352 1.774054 -0.906442 || H 2.309724 2.329456 -1.689331 || H 3.233612 2.491425 -0.201221 || H 3.648168 1.241108 -1.360795 || F 2.015975 -2.728686 0.787825 || Mg -4.550048 -1.182939 0.057786 || O -4.611868 -1.863652 -1.971464 || H -4.387235 -1.206721 -2.639955 || H -4.198454 -2.688198 -2.249540 || O -6.616869 -1.638659 -0.011296 || H -7.063784 -1.650147 -0.864478 || H -7.213921 -1.215974 0.615364 || O -4.992104 -0.668777 2.082304 || H -4.704527 -1.243075 2.800477 || H -4.829432 0.236256 2.369583 || O -4.283244 -3.156246 0.745598 || H -4.937769 -3.855083 0.644273 || H -3.414118 -3.570964 0.729014 =====================================================================Mg(H2O)4-Compound 5 Thermal Free Energy = -1693.136481 Coordinates: Atom XYZ O -2.464680 -1.029564 0.104558 || C 0.528665 1.017082 -0.125859 || O -4.611961 0.759048 -0.159359 || C 2.513023 -0.392012 -0.030661 || C -2.281573 1.341312 -0.193410 || C -1.392175 2.386124 -0.302589 || C -0.312757 -0.104668 -0.004809 || C -1.763217 0.017834 -0.021003 || C 0.282854 -1.370825 0.132893 || N 3.897756 -0.584980 0.001904 || C 4.753745 0.583647 0.179863 || C 6.126547 0.158747 0.678772 || N 6.763655 -0.846540 -0.248169 || C 5.834927 -2.012546 -0.477781 || C 4.480585 -1.529116 -0.960910 || N -0.054873 2.277000 -0.248708 || C 1.922685 0.861003 -0.152317 || O -4.051787 2.895270 -0.434850 || C -3.753103 1.703164 -0.269603 || C 0.776554 3.462362 -0.413015 || C 1.563687 3.993433 0.753688 || C 0.374160 4.754686 0.231918 || C 1.638533 -1.494685 0.130897 || H -0.341443 -2.241241 0.261420 || H 1.234024 3.514497 -1.391140 || H 1.442911 3.489016 1.700892 || H 2.557755 4.364178 0.553595 || H -0.509715 4.767455 0.851265 || H 0.536964 5.654003 -0.342078 || H -1.781391 3.381167 -0.438643 || H 3.842143 -2.396736 -1.075323 || H 4.577396 -1.055875 -1.946343 || H 5.753339 -2.538117 0.470327 || H 6.301869 -2.660793 -1.213397 || H 6.058178 -0.319331 1.652156 || H 6.793387 1.013455 0.741519 || H 4.330360 1.235730 0.939779 || H 4.852237 1.168117 -0.743972 || C 8.107497 -1.289538 0.243534 || H 8.532133 -1.972815 -0.484438 || H 8.740615 -0.415546 0.354070 || H 7.977096 -1.787305 1.198646 || F 2.177178 -2.724044 0.327795 || H 2.544155 1.728236 -0.284661 || Mg -4.469707 -1.197819 0.087299 || O -4.779013 -1.005586 2.194021 || H -4.619674 -0.134749 2.574627 || H -4.448136 -1.648058 2.830939 || O -4.674320 -1.563473 -2.011068 || H -4.295311 -2.362357 -2.393784 || H -4.465320 -0.842754 -2.615278 || O -4.136702 -3.266889 0.292678 || H -3.274609 -3.591316 0.574274 || H -4.796515 -3.896673 0.600766 || O -6.534111 -1.672176 0.091109 || H -7.095868 -1.351054 0.804606 || H -7.033688 -1.578345 -0.727123 ===================================================================== Calculated Fluoroquinolone Cation Geometries ===================================================================== Method B3LYP basis 6-311+G(2d,2p) SCRF=(solvent=Water) ===================================================================== H2O Thermal Free Energy = -76.465371 Coordinates: Atom XYZ O 0.000000 0.000000 0.110812 || H 0.000000 0.783976 -0.443248 || H 0.000000 -0.783976 -0.443248 =====================================================================Mg(H2O)6 Thermal Free Energy = -658.694538 Coordinates: Atom XYZ Mg 0.000130 0.000106 0.000032 || O 1.280550 -1.373609 -0.904889 || H 1.164498 -1.781313 -1.771123 || H 2.067827 -1.760567 -0.503972 || O -1.117639 -1.559153 0.813506 || H -0.942542 -2.502479 0.715914 || H -1.897598 -1.464225 1.372829 || O -1.226790 -0.009868 -1.684899 || H -1.942051 -0.633108 -1.859155 || H -1.124542 0.542125 -2.469238 || O 1.117381 1.559367 -0.813613 || H 0.942426 2.502654 -0.715454 || H 1.897106 1.464629 -1.373294 || O -1.280571 1.373825 0.904743 || H -2.065459 1.763758 0.502022 || H -1.166666 1.778850 1.772519 || O 1.226858 0.009424 1.685119 || H 1.126369 -0.545252 2.467814 || H 1.940763 0.633769 1.861020 ====================================================================Ciprofloxacin Thermal Free Energy = -1148.920238 Coordinates: Atom XYZ F -2.110855 -2.766880 -0.444578 || O 2.849662 -2.670291 -0.296941 || C 0.672576 0.212564 0.067944 || O 5.425664 -1.686749 -0.027204 || C -1.662889 -0.466878 -0.022908 || C 3.422125 -0.382845 0.077105 || C 2.931405 0.902084 0.247686 || C 1.097721 -1.117951 -0.106107 || C 2.504375 -1.472007 -0.124047 || C 0.121907 -2.115968 -0.263174 || N -3.027892 -0.189558 -0.029655 || C -3.453135 1.201542 -0.175424 || C -4.882208 1.262067 -0.690882 || N -5.802042 0.485815 0.214888 || C -5.328831 -0.931211 0.414311 || C -3.892891 -0.928694 0.903510 || N 1.638787 1.217669 0.222894 || C -0.689933 0.520946 0.117635 || O 5.586486 0.501207 0.318282 || C 4.863221 -0.596623 0.113064 || C 1.226782 2.601683 0.447076 || C 0.656258 3.406948 -0.686723 || C 2.021444 3.729151 -0.139769 || C -1.200089 -1.790129 -0.230161 || H 0.424448 -3.137702 -0.431862 || H -0.991524 1.538187 0.287856 || H 0.804359 2.743468 1.431410 || H 0.620276 2.936870 -1.658243 || H -0.173061 4.059595 -0.459671 || H 2.867093 3.497255 -0.769295 || H 2.146962 4.602924 0.480896 || H 3.607690 1.723587 0.410669 || H -3.567941 -1.958282 0.987451 || H -3.835798 -0.479105 1.902073 || H -5.421918 -1.430635 -0.545742 || H -5.989902 -1.400252 1.136428 || H -4.964972 0.811967 -1.675672 || H -5.240741 2.285842 -0.726608 || H -2.829082 1.699227 -0.912876 || H -3.368472 1.756395 0.766845 || H -6.744271 0.482186 -0.175835 || H -5.874126 0.953756 1.120116 || H 6.525174 0.257749 0.328457 =====================================================================Fleroxacin Thermal Free Energy = -1348.683163 Coordinates: Atom XYZ F -1.831765 -2.732591 0.534112 || F -0.767957 1.647418 -0.780916 || F 2.474881 3.316545 1.355344 || N 2.022182 1.110344 -0.505152 || N -2.717547 -0.225984 -0.120113 || N -5.553075 0.255723 -0.126011 || C 5.186963 -0.771879 -0.052266 || C 3.750537 -0.519361 -0.101080 || C 2.795131 -1.554113 0.166383 || C 1.395700 -1.161729 0.072008 || C 1.017689 0.157366 -0.264543 || C 3.303362 0.750718 -0.413873 || C 1.761097 2.549775 -0.781274 || C 1.389396 3.327640 0.461795 || C -0.357376 0.428498 -0.370189 || C -1.357065 -0.507207 -0.098885 || C -0.904039 -1.800533 0.243152 || C 0.414504 -2.131809 0.316049 || C -3.587078 -0.978622 -1.029691 || C -4.987267 -1.103662 -0.453670 || C -4.615651 1.005199 0.788788 || C -3.228556 1.111019 0.173585 || C -6.937845 0.169012 0.439724 || O 5.705988 -1.863988 0.190570 || O 5.947337 0.290108 -0.297143 || O 3.091841 -2.738600 0.460678 || H 4.017659 1.533404 -0.606561 || H 0.991248 2.649081 -1.534852 || H 2.680233 2.951342 -1.195368 || H 1.187925 4.362614 0.192472 || H 0.535139 2.910831 0.988187 || H 0.713103 -3.131212 0.589336 || H -3.200038 -1.979884 -1.182907 || H -3.624012 -0.487702 -2.008888 || H -5.656785 -1.575045 -1.167125 || H -4.986263 -1.671469 0.473085 || H -4.594079 0.458602 1.727886 || H -5.037018 1.992994 0.951760 || H -3.264820 1.743767 -0.718002 || H -2.588788 1.599695 0.901996 || H -7.571668 -0.344147 -0.275774 || H -7.302726 1.176144 0.611474 || H -6.896513 -0.382758 1.372975 || H -5.617875 0.781746 -0.999512 || H 6.879591 0.027023 -0.247032 =====================================================================Lomefloxacin Thermal Free Energy = -1249.418060 Coordinates: Atom XYZ F -1.820336 -2.554924 -0.130588 || F -0.691425 1.995313 -0.004052 || O 6.009474 0.446381 -0.078415 || O 5.731060 -1.757442 -0.069498 || O 3.101118 -2.625252 -0.010500 || N 2.100548 1.361660 -0.091245 || N -2.656898 0.051716 -0.193799 || N -5.452495 0.464737 -0.474302 || C 3.372162 0.968539 -0.076770 || C 3.798894 -0.348271 -0.057419 || C 2.825450 -1.398557 -0.037615 || C 1.433926 -0.970614 -0.051492 || C 0.436968 -1.955728 -0.045697 || C -0.875218 -1.595568 -0.083308 || C -1.303476 -0.250659 -0.107865 || C -0.291217 0.709349 -0.075420 || C 1.080400 0.398443 -0.078626 || C -3.563718 -0.406291 0.861160 || C -4.943297 -0.740575 0.301773 || C -5.946769 -1.123367 1.375233 || C -4.483672 0.943548 -1.524629 || C -3.135211 1.243427 -0.890017 || C 1.866590 2.841176 -0.098999 || C 1.640866 3.407375 1.295621 || C 5.229363 -0.630296 -0.067384 || H 4.100018 1.763164 -0.087310 || H 0.720063 -2.996110 -0.044866 || H -3.652175 0.359071 1.642085 || H -3.169672 -1.301715 1.328649 || H -4.849002 -1.529611 -0.441306 || H -6.922579 -1.338676 0.942640 || H -6.058299 -0.334920 2.119383 || H -5.600192 -2.022319 1.881407 || H -4.410240 0.153436 -2.266110 || H -4.908181 1.833079 -1.980290 || H -2.448797 1.506974 -1.688459 || H -3.220016 2.106127 -0.221894 || H 1.042954 3.052161 -0.767044 || H 2.758508 3.270539 -0.544623 || H 1.498493 4.484611 1.216362 || H 2.504417 3.224879 1.934150 || H 0.759032 2.983522 1.770154 || H -6.340692 0.226837 -0.915954 || H -5.657567 1.227163 0.174665 || H 6.936227 0.160424 -0.088470 =====================================================================Moxifloxacin Thermal Free Energy = -1380.131741 Coordinates: Atom XYZ F 0.913491 -3.261231 -0.631388 || N -2.272151 1.201067 0.049674 || N 2.188484 -0.771762 -0.236694 || N 5.306919 1.042867 -0.980127 || O -6.349772 -1.273795 0.175020 || O -6.315994 0.736180 1.002482 || O -3.938479 -2.528926 -0.258699 || O 0.550318 1.377934 0.444558 || C -3.582650 1.021054 0.219886 || C -4.220925 -0.206096 0.222614 || C -3.445611 -1.382903 -0.089401 || C -2.012900 -1.190716 -0.170688 || C -1.182320 -2.305954 -0.346332 || C 0.169150 -2.156186 -0.390909 || C 0.825764 -0.911249 -0.202964 || C -0.021042 0.195421 0.055775 || C -1.421097 0.083032 -0.029992 || C -5.662943 -0.291029 0.455280 || C -1.798759 2.573983 -0.174597 || C -1.242618 2.946943 -1.511177 || C -2.585684 3.479737 -1.079628 || C 0.800562 1.455823 1.865876 || C 2.848585 0.442955 -0.746282 || C 4.267225 -0.051271 -1.049670 || C 5.667631 1.530523 0.408122 || C 6.027099 0.351775 1.296516 || C 4.886518 -0.666451 1.354690 || C 4.513414 -1.182290 -0.043050 || C 3.156027 -1.885406 -0.089781 || H -4.139433 1.941606 0.291749 || H -1.620111 -3.283154 -0.475234 || H -1.347034 3.012394 0.699278 || H -1.247709 2.190210 -2.281797 || H -0.385701 3.602498 -1.518901 || H -2.669706 4.511021 -0.772102 || H -3.454354 3.089150 -1.588276 || H -0.136575 1.424194 2.421940 || H 1.295922 2.407750 2.030757 || H 1.443925 0.638599 2.190665 || H 2.850241 1.246047 -0.013098 || H 2.348957 0.814337 -1.639331 || H 4.322458 -0.432821 -2.065929 || H 4.808009 2.077098 0.785148 || H 6.491012 2.226834 0.278499 || H 6.247141 0.739101 2.290377 || H 6.943137 -0.118792 0.932247 || H 4.017309 -0.210775 1.832751 || H 5.174239 -1.514657 1.974271 || H 5.294968 -1.848683 -0.405615 || H 3.114608 -2.564845 -0.938885 || H 2.954110 -2.450555 0.816756 || H 5.007047 1.833809 -1.551412 || H 6.155572 0.693287 -1.426639 || H -5.733355 1.420906 1.352677 =====================================================================Norfloxacin Thermal Free Energy = -1110.849358 Coordinates: Atom XYZ F -1.963309 -2.723643 -0.016842 || N 1.668810 1.423030 -0.168314 || N -2.959213 -0.137917 -0.112758 || N -5.758994 0.481059 -0.026222 || O 5.536196 -1.384629 -0.037697 || O 5.638283 0.830390 -0.164776 || O 2.982289 -2.459729 0.074733 || C 2.969197 1.146281 -0.156195 || C 3.496703 -0.133887 -0.081922 || C 2.607063 -1.259840 -0.003073 || C 0.245676 -1.979493 0.031637 || C -1.085292 -1.695031 0.004736 || C -1.588417 -0.371012 -0.049270 || C -0.643946 0.653124 -0.102932 || C 0.729555 0.385898 -0.100944 || C 1.191792 -0.942474 -0.018388 || C 4.943857 -0.302426 -0.090623 || C 1.253700 2.849697 -0.223647 || C 0.925010 3.426283 1.148057 || C -3.423424 1.191038 -0.507155 || C -4.844864 1.115118 -1.042047 || C -5.246326 -0.862060 0.423962 || C -3.820027 -0.730838 0.923417 || H 0.579776 -3.004907 0.061336 || H -0.989981 1.669786 -0.125313 || H 1.792794 3.380960 1.804389 || H 0.639286 4.470736 1.030623 || H 0.101463 2.901798 1.628413 || H 2.080799 3.388227 -0.675958 || H 0.416828 2.927539 -0.911268 || H 3.628272 1.997545 -0.210858 || H -3.791848 -0.115782 1.830470 || H -3.469852 -1.720552 1.187934 || H -5.905441 -1.221549 1.207924 || H -5.307211 -1.523077 -0.435723 || H -5.231762 2.104916 -1.262961 || H -4.896038 0.496337 -1.933161 || H -3.369521 1.905311 0.323207 || H -2.803636 1.570251 -1.315365 || H -6.691556 0.376109 -0.425886 || H -5.866525 1.099584 0.779571 || H 6.584032 0.615821 -0.166491 =====================================================================Ofloxacin Thermal Free Energy = -1263.485747 Coordinates: Atom XYZ F 1.699886 -2.717109 0.207667 || O -3.269441 -2.609078 0.374268 || O -5.825710 -1.613698 0.349248 || O -6.141030 0.401294 -0.399851 || O 0.669591 1.847401 -0.456434 || N -2.060235 1.260810 -0.136260 || N 2.608068 -0.179838 -0.153465 || N 5.461623 0.087465 -0.054552 || C -5.303031 -0.557198 0.001864 || C -3.354390 0.970704 -0.104043 || H -4.000262 1.835414 -0.138029 || C -3.855998 -0.318400 0.012333 || C -2.929453 -1.413984 0.172871 || C -0.548159 -2.089762 0.156579 || H -0.841080 -3.116772 0.303408 || C 0.771059 -1.744723 0.081112 || C 1.238758 -0.424906 -0.109179 || C 0.260601 0.573900 -0.219823 || C -1.103689 0.250713 -0.087210 || C -1.517746 -1.082906 0.076307 || C -1.597087 2.676595 -0.147714 || H -2.367706 3.250144 -0.658259 || C -0.339221 2.716805 -0.998676 || H -0.553227 2.415774 -2.024611 || H 0.092696 3.711727 -0.995609 || C -1.396963 3.202130 1.271422 || H -2.319731 3.127353 1.843564 || H -1.107701 4.250887 1.224408 || H -0.616744 2.652406 1.794759 || C 6.813269 -0.215622 0.515233 || H 7.255747 0.710445 0.866984 || H 7.426645 -0.653950 -0.265017 || H 6.691748 -0.913429 1.337077 || C 3.430660 -0.814856 -1.180988 || H 3.521914 -0.157315 -2.054248 || H 2.973950 -1.738894 -1.518413 || C 4.807725 -1.145781 -0.629215 || H 4.743158 -1.867862 0.180498 || H 5.462514 -1.527555 -1.407510 || C 4.560985 0.751393 0.959152 || H 5.053006 1.665679 1.279040 || H 4.482574 0.066050 1.798950 || C 3.194696 1.052652 0.358169 || H 2.573207 1.462384 1.147828 || H 3.288395 1.816967 -0.419236 || H 5.600085 0.748194 -0.821203 || H -6.983722 0.009407 -0.640463 =====================================================================Pefloxacin Thermal Free Energy = -1150.133925 Coordinates: Atom XYZ F -1.675121 -2.820269 -0.276035 || O 5.646693 -1.228681 0.823184 || O 5.967855 0.802198 0.129962 || O 3.173081 -2.365346 0.527064 || N 1.854847 1.408924 -0.396081 || N -2.662522 -0.314991 -1.019120 || N -5.018407 0.384729 0.540251 || C 3.141569 1.182510 -0.141185 || C 3.688979 -0.058056 0.144335 || C 2.807004 -1.198659 0.219730 || C 1.418328 -0.945183 -0.096847 || C 0.494376 -2.003650 -0.085647 || C -0.814339 -1.781013 -0.382162 || C -1.322133 -0.503505 -0.745321 || C -0.398412 0.546685 -0.730332 || C 0.944861 0.345182 -0.405243 || C 1.414136 2.813348 -0.611440 || C 0.784673 3.432543 0.630260 || C 5.128192 -0.204286 0.384247 || C -3.268979 1.013514 -1.141810 || C -3.990792 1.416814 0.141454 || C -4.399626 -0.990451 0.623444 || C -3.665476 -1.316412 -0.673835 || C -5.720198 0.755923 1.811792 || H 3.745260 2.076987 -0.145126 || H 0.821580 -2.994416 0.188472 || H -0.731283 1.531911 -0.997139 || H 0.738907 2.826776 -1.462104 || H 2.298771 3.367934 -0.908983 || H -0.096984 2.885992 0.958552 || H 0.484579 4.453820 0.399799 || H 1.497935 3.463003 1.452553 || H -3.966279 1.003996 -1.981734 || H -2.523316 1.768235 -1.350331 || H -3.299273 1.504875 0.975753 || H -4.513492 2.359911 0.007806 || H -5.203376 -1.698021 0.806375 || H -3.732201 -0.977718 1.481102 || H -3.222379 -2.303396 -0.598563 || H -4.382425 -1.362348 -1.496581 || H -6.480028 0.008587 2.015911 || H -6.175790 1.731948 1.681977 || H -4.989529 0.783250 2.613030 || H -5.727625 0.356761 -0.193993 || H 5.561586 1.546512 -0.328140 =====================================================================Sparfloxacin Thermal Free Energy = -1382.1151129 Coordinates: Atom XYZ F 0.799186 1.629173 0.542769 || F 1.474939 -2.788941 -0.924058 || O -6.142595 0.746033 0.299583 || O -5.916639 -1.399800 0.539818 || O -3.505354 -2.472027 -0.176602 || N -2.013271 1.322076 0.316716 || N -1.091446 -3.364272 -0.784867 || N 2.548380 -0.302989 -0.113976 || N 5.256205 0.388756 0.323181 || C -3.316619 1.070484 0.416107 || C -3.894978 -0.169464 0.249834 || C -3.042773 -1.300957 -0.044231 || C -1.627969 -1.040512 -0.173961 || C -1.107811 0.271768 0.075015 || C 0.265485 0.463474 0.112131 || C 1.186393 -0.553834 -0.198082 || C 0.646482 -1.788957 -0.530110 || C -0.714449 -2.093075 -0.496921 || C 3.148761 0.771741 -0.903301 || C 4.273575 1.455434 -0.133758 || C 4.621003 -0.753885 1.099407 || C 3.495465 -1.348780 0.255765 || C 5.684491 -1.769629 1.480379 || C 5.006841 2.508491 -0.947487 || C -1.576780 2.719630 0.445951 || C -1.066764 3.451503 -0.756451 || C -2.402481 3.816155 -0.162469 || C -5.345181 -0.322803 0.367205 || H -3.904308 1.939330 0.663052 || H -2.068648 -3.544491 -0.929477 || H -0.412957 -3.980026 -1.197242 || H 2.403914 1.520653 -1.146788 || H 3.534039 0.372350 -1.849651 || H 3.874866 1.881928 0.783921 || H 4.198090 -0.287883 1.986393 || H 3.914326 -1.853127 -0.622011 || H 2.997365 -2.097373 0.862938 || H 5.229003 -2.551069 2.085783 || H 6.128094 -2.235871 0.601057 || H 6.475000 -1.308743 2.071234 || H 5.437422 2.084487 -1.854782 || H 5.801609 2.973092 -0.365580 || H 4.304846 3.288240 -1.236745 || H -1.106062 2.917599 1.395218 || H -1.084855 2.928160 -1.701158 || H -0.220876 4.105170 -0.610124 || H -2.493059 4.722943 0.415874 || H -3.278022 3.563262 -0.740660 || H 5.974310 0.825213 0.902445 || H 5.747020 0.011931 -0.491069 || H -5.696754 1.542781 -0.010929 =====================================================================Mg(H2O)4-Ciprofloxacin Thermal Free Energy = -1654.696759 Coordinates: Atom XYZ F 2.338623 -2.841793 0.414656 || O -2.234113 -0.963971 0.161145 || C 0.837673 0.943152 -0.126679 || O -4.268601 0.855777 -0.054577 || C 2.765980 -0.538408 -0.018947 || C -1.949611 1.400321 -0.071737 || C -1.018397 2.408081 -0.263317 || C -0.044590 -0.140151 0.040267 || C -1.482936 0.039204 0.051028 || C 0.500073 -1.425400 0.198317 || N 4.135745 -0.772542 0.012939 || C 5.043817 0.362895 0.159822 || C 6.362436 -0.097665 0.760986 || N 6.966992 -1.205734 -0.062632 || C 6.000571 -2.343235 -0.277632 || C 4.703780 -1.812072 -0.858350 || N 0.301322 2.229171 -0.280269 || C 2.218898 0.734871 -0.173316 || O -3.802286 2.969951 0.090817 || C -3.382563 1.708591 -0.014623 || C 1.181909 3.365597 -0.544927 || C 2.036862 3.925578 0.557473 || C 0.869153 4.715234 0.029322 || C 1.849908 -1.601986 0.183164 || H -0.154133 -2.267525 0.361458 || H 2.870387 1.571727 -0.345953 || H 1.600203 3.328504 -1.540477 || H 1.923581 3.492204 1.540049 || H 3.040946 4.225475 0.298549 || H 0.017306 4.820446 0.684157 || H 1.052803 5.563794 -0.611467 || H -1.316329 3.428344 -0.443019 || H 4.017690 -2.643487 -0.958741 || H 4.877645 -1.402096 -1.859950 || H 5.840693 -2.806540 0.691570 || H 6.472984 -3.052846 -0.949977 || H 6.216838 -0.499385 1.759196 || H 7.080786 0.715388 0.796761 || H 4.619949 1.085865 0.851383 || H 5.218539 0.871769 -0.795675 || H 7.809338 -1.552028 0.397154 || Mg -4.227324 -1.191671 0.023453 || O -4.517869 -1.174325 2.121806 || H -4.646290 -1.995451 2.609872 || H -3.984722 -0.605226 2.687992 || O -4.354732 -1.267638 -2.086368 || H -4.037331 -2.042059 -2.563854 || H -4.180291 -0.503619 -2.646702 || O -4.018901 -3.261971 -0.053777 || H -3.201146 -3.706724 0.194767 || H -4.740151 -3.879632 0.108013 || O -6.305110 -1.434056 -0.035069 || H -6.878316 -1.118241 0.671694 || H -6.787677 -1.331428 -0.862465 || H 7.269544 -0.840772 -0.967052 || H -3.095843 3.605708 0.252180 =====================================================================Mg(H2O)4-Fleroxacin Thermal Free Energy = -1854.466779 Coordinates: Atom XYZ F -2.140632 -2.694670 0.302670 || F -2.618925 1.869941 -0.687800 || F 0.006834 4.360771 1.495488 || N 0.204519 2.257248 -0.521891 || N -3.821635 -0.577527 -0.130498 || N -6.656987 -1.049888 -0.030743 || C 3.826519 1.487109 -0.294494 || C 2.385217 1.258887 -0.288961 || C 1.830927 -0.046739 -0.081230 || C 0.377037 -0.127973 -0.110953 || C -0.423951 1.014459 -0.333302 || C 1.535921 2.330916 -0.489849 || C -0.522094 3.547305 -0.677314 || C -1.065423 4.076087 0.631746 || C -1.816059 0.827637 -0.384403 || C -2.444108 -0.399348 -0.163976 || C -1.580337 -1.493333 0.064083 || C -0.223713 -1.379498 0.079151 || C -4.443061 -1.510526 -1.075603 || C -5.697574 -2.124557 -0.478003 || C -5.970141 -0.098026 0.917697 || C -4.723659 0.496222 0.279844 || C -7.909855 -1.622059 0.559262 || O 4.682627 0.611011 -0.151002 || O 4.188811 2.753150 -0.472915 || O 2.509430 -1.086028 0.111563 || H 1.947741 3.315112 -0.637188 || H -1.317988 3.439603 -1.402133 || H 0.196111 4.253961 -1.080253 || H -1.604274 5.003892 0.449776 || H -1.711971 3.368769 1.143851 || H 0.395561 -2.242287 0.265560 || H -3.760214 -2.317675 -1.316502 || H -4.684361 -0.994412 -2.011869 || H -6.211742 -2.740134 -1.210240 || H -5.467826 -2.721395 0.400793 || H -5.727241 -0.668971 1.809975 || H -6.680582 0.684555 1.168076 || H -5.006074 1.140406 -0.557940 || H -4.242482 1.117378 1.029060 || H -8.376855 -2.265214 -0.179158 || H -8.572774 -0.803371 0.818567 || H -7.646891 -2.191031 1.444834 || Mg 4.503219 -1.417300 0.145930 || O 4.674543 -1.776845 -1.932461 || H 4.501451 -1.093642 -2.589417 || H 4.369928 -2.607479 -2.314383 || O 4.759037 -1.147647 2.221601 || H 4.443925 -1.815660 2.840421 || H 4.648943 -0.293960 2.654069 || O 4.123109 -3.426195 0.510811 || H 3.252452 -3.831841 0.441049 || H 4.777221 -4.131257 0.463895 || O 6.549539 -1.826033 0.157799 || H 7.078477 -1.784460 -0.646056 || H 7.117020 -1.566851 0.891614 || H -6.930892 -0.516850 -0.858239 || H 5.157276 2.806522 -0.465963 =====================================================================Mg(H2O)4-Lomefloxacin Thermal Free Energy = -1755.200737 Coordinates: Atom XYZ F -2.244589 -2.489444 -0.131030 || F -2.653703 2.180859 -0.004494 || O 4.187152 2.890748 -0.078857 || O 4.639123 0.715875 -0.069940 || O 2.433240 -0.958571 -0.010942 || N 0.192780 2.487724 -0.091687 || N -3.881916 -0.295459 -0.194241 || N -6.660214 -0.812187 -0.474744 || C 1.523145 2.528624 -0.077212 || C 2.354181 1.421615 -0.057861 || C 1.774339 0.112234 -0.038057 || C 0.319253 0.065351 -0.051934 || C -0.303983 -1.190018 -0.046139 || C -1.662026 -1.275264 -0.083750 || C -2.503625 -0.142173 -0.108307 || C -1.857768 1.094416 -0.075862 || C -0.459498 1.245539 -0.079068 || C -4.590981 -1.023002 0.860718 || C -5.787367 -1.786968 0.301331 || C -6.612265 -2.474740 1.374791 || C -5.899255 -0.044841 -1.525071 || C -4.721135 0.676482 -0.890459 || C -0.508729 3.811200 -0.099441 || C -0.906008 4.273479 1.295179 || C 3.798742 1.619157 -0.067826 || H 1.953677 3.516473 -0.087752 || H 0.301469 -2.082187 -0.045308 || H -4.923068 -0.327789 1.641643 || H -3.927634 -1.742049 1.328207 || H -5.442074 -2.502679 -0.441748 || H -7.465359 -2.995118 0.942198 || H -6.973668 -1.765180 2.118941 || H -5.992672 -3.212531 1.880965 || H -5.573346 -0.768341 -2.266552 || H -6.589503 0.658744 -1.980732 || H -4.157425 1.148555 -1.688901 || H -5.081362 1.464949 -0.222336 || H -1.356254 3.743428 -0.767486 || H 0.195538 4.506813 -0.545065 || H -1.390319 5.246182 1.215920 || H -0.029976 4.381153 1.933708 || H -1.602526 3.586351 1.769712 || H -7.423106 -1.325496 -0.916396 || Mg 4.417622 -1.330793 -0.006864 || O 4.594038 -1.457158 -2.115282 || H 4.445178 -0.689640 -2.678913 || H 4.229992 -2.214526 -2.587216 || O 4.687394 -1.317066 2.085039 || H 4.377465 -2.069379 2.601508 || H 4.559031 -0.533872 2.631013 || O 3.984822 -3.357979 0.143566 || H 3.097612 -3.715184 0.028430 || H 4.607958 -4.075533 -0.012349 || O 6.457152 -1.777372 -0.066183 || H 6.971713 -1.669310 -0.873145 || H 7.046895 -1.615442 0.677730 || H -7.101649 -0.157601 0.174223 || H 5.156545 2.921076 -0.088912 =====================================================================Mg(H2O)4-Moxifloxacin Thermal Free Energy = -1885.916793 Coordinates: Atom XYZ F 1.378545 -3.014654 -0.439495 || N -0.524749 2.144779 0.091526 || N 3.264607 -0.925619 -0.199611 || N 6.716736 -0.013071 -1.105297 || O -5.094975 0.817217 0.435428 || O -4.515598 2.783102 1.160310 || O -3.105007 -1.036423 0.008993 || O 2.260271 1.601646 0.411232 || C -1.830540 2.317452 0.301002 || C -2.762710 1.298568 0.379969 || C -2.328042 -0.050916 0.109234 || C -0.897955 -0.239710 -0.014907 || C -0.389239 -1.538315 -0.153846 || C 0.952778 -1.745463 -0.237319 || C 1.913989 -0.706096 -0.127220 || C 1.390343 0.591956 0.095493 || C 0.006416 0.842236 0.048083 || C -4.168811 1.599675 0.650111 || C 0.277881 3.337630 -0.212097 || C 0.863591 3.497053 -1.578247 || C -0.280885 4.377068 -1.142726 || C 2.572311 1.672167 1.820661 || C 4.196700 0.054176 -0.784552 || C 5.428622 -0.802759 -1.095796 || C 7.239769 0.422884 0.248046 || C 7.314894 -0.770061 1.185672 || C 5.953425 -1.454981 1.321249 || C 5.410835 -1.915327 -0.039872 || C 3.917415 -2.244489 -0.019753 || H -2.128661 3.352930 0.339679 || H -1.068127 -2.373455 -0.223479 || H 0.857904 3.680747 0.627999 || H 0.636566 2.735524 -2.309725 || H 1.859562 3.907547 -1.638704 || H -0.085633 5.407011 -0.885294 || H -1.238280 4.203464 -1.610834 || H 1.678923 1.907719 2.399285 || H 3.301558 2.469540 1.926142 || H 2.994688 0.730771 2.170848 || H 4.431017 0.859746 -0.092692 || H 3.778215 0.504095 -1.683181 || H 5.347736 -1.228241 -2.092709 || H 6.563745 1.188766 0.617178 || H 8.209531 0.876232 0.064617 || H 7.662292 -0.411200 2.153522 || H 8.065416 -1.476658 0.824162 || H 5.248320 -0.770061 1.796033 || H 6.034843 -2.321756 1.975610 || H 5.981139 -2.776015 -0.386755 || H 3.672429 -2.925347 -0.832615 || H 3.609050 -2.699247 0.918373 || H 6.610554 0.803633 -1.708289 || Mg -5.114408 -1.166348 -0.075157 || O -5.395486 -1.711792 1.949369 || H -5.193028 -1.116821 2.679561 || H -5.156011 -2.598195 2.241874 || O -4.905355 -3.172618 -0.565748 || H -5.607687 -3.794887 -0.779789 || H -4.063547 -3.619379 -0.701632 || O -7.189694 -1.385147 -0.180993 || H -7.745037 -1.361411 0.605643 || H -7.697140 -1.003403 -0.905187 || O -5.304759 -0.684928 -2.129301 || H -5.098915 0.189546 -2.477469 || H -5.037627 -1.319633 -2.803332 || H 7.430422 -0.588953 -1.553408 || H -3.764296 3.307877 1.462155 =====================================================================Mg(H2O)4-Norfloxacin Thermal Free Energy = -1616.634560 Coordinates: Atom XYZ F -2.461439 -2.766623 -0.070582 || N -0.287528 2.315357 -0.188718 || N -4.231158 -0.583623 -0.117994 || N -7.062815 -0.744716 0.095806 || O 4.309076 0.849123 -0.087690 || O 3.692002 3.002790 -0.185860 || O 2.163814 -1.006694 0.003202 || C 1.053507 2.439408 -0.180578 || C 1.954202 1.391579 -0.121828 || C 1.440451 0.054777 -0.058390 || C -0.600459 -1.361477 -0.020929 || C -1.958717 -1.506557 -0.034876 || C -2.861324 -0.398885 -0.069066 || C -2.262550 0.871351 -0.115153 || C -0.866332 1.044218 -0.128092 || C -0.004632 -0.080482 -0.063820 || C 3.423909 1.805023 -0.134126 || C -1.105861 3.552422 -0.219960 || C -1.569127 4.001466 1.167106 || C -5.081860 0.555818 -0.487524 || C -6.454865 0.065698 -0.953919 || C -6.250601 -1.927198 0.372418 || C -4.877815 -1.481920 0.868747 || H 0.030322 -2.241839 -0.010899 || H -2.907552 1.736777 -0.110007 || H -0.711009 4.217433 1.812230 || H -2.161313 4.918193 1.072994 || H -2.187637 3.245532 1.660479 || H -0.481742 4.322118 -0.679411 || H -1.947241 3.386670 -0.897011 || H 1.452307 3.447391 -0.226311 || H -4.997141 -0.935919 1.818273 || H -4.245693 -2.350057 1.042676 || H -6.733713 -2.518880 1.157127 || H -6.119413 -2.573610 -0.515303 || H -7.089272 0.936293 -1.151511 || H -6.326833 -0.488467 -1.902754 || H -5.212397 1.243184 0.365503 || H -4.602733 1.098334 -1.307959 || H -7.971464 -1.036376 -0.203011 || Mg 4.160173 -1.105946 0.025074 || O 4.633142 -0.999520 -2.097865 || H 4.624413 -0.029752 -2.210574 || H 4.146388 -1.382207 -2.844992 || O 4.620859 -0.747688 2.123274 || H 4.139957 -1.041783 2.913019 || H 4.611903 0.228517 2.121993 || O 3.820871 -3.170388 0.154370 || H 2.912948 -3.512544 0.171738 || H 4.442679 -3.912700 0.199486 || O 6.232953 -1.654009 0.063316 || H 6.739537 -1.428268 -0.734515 || H 6.736810 -1.327075 0.827046 || H -7.135121 -0.197026 0.929357 || H 4.645115 3.117530 -0.189033 =====================================================================Mg(H2O)4-Ofloxacin Thermal Free Energy = -1769.260756 Coordinates: Atom XYZ F 2.152598 -2.682748 -0.011642 || O -2.571359 -1.124363 -0.028664 || O -4.763522 0.655966 0.007467 || O -4.238277 2.829584 -0.155103 || O 2.553156 2.051672 -0.372493 || N -0.238692 2.270597 -0.178817 || N 3.809282 -0.483898 -0.169551 || N 6.598399 -1.046206 0.072598 || C -3.923279 1.644103 -0.083905 || C -1.578071 2.365913 -0.153969 || H -2.002259 3.365056 -0.176088 || C -2.440739 1.283985 -0.101364 || C -1.882011 -0.038168 -0.075269 || C 0.206124 -1.396061 -0.091536 || H -0.381903 -2.303070 -0.021789 || C 1.574367 -1.460893 -0.106178 || C 2.438407 -0.326657 -0.183794 || C 1.784035 0.923378 -0.238705 || C 0.377101 1.020478 -0.163549 || C -0.433961 -0.140017 -0.115309 || C 0.604820 3.492908 -0.159881 || H 0.047339 4.263328 -0.703186 || C 1.870598 3.168351 -0.949805 || H 1.626943 2.943888 -1.996992 || H 2.576376 3.999896 -0.914950 || C 0.879501 3.960362 1.273128 || H -0.057623 4.150549 1.805907 || H 1.453507 4.893163 1.253311 || H 1.454419 3.215903 1.832055 || C 7.816123 -1.641567 0.611299 || H 8.493090 -0.850362 0.950084 || H 8.324079 -2.211392 -0.173718 || H 7.620825 -2.321166 1.463454 || C 4.482384 -1.380901 -1.123924 || H 4.819816 -0.786206 -1.987992 || H 3.783258 -2.136322 -1.481768 || C 5.689785 -2.051186 -0.472477 || H 5.339209 -2.753649 0.310427 || H 6.224029 -2.634751 -1.231193 || C 5.909699 -0.216373 1.055913 || H 6.611461 0.535830 1.435141 || H 5.557894 -0.815566 1.921057 || C 4.717688 0.505880 0.422155 || H 4.184099 1.068807 1.189940 || H 5.080180 1.212554 -0.337129 || Mg -4.555916 -1.296897 0.098583 || O -4.676029 -1.608582 -2.044792 || H -3.784132 -1.483176 -2.412959 || H -5.246048 -0.978147 -2.516968 || O -4.504074 -1.613642 2.226644 || H -3.729546 -1.265588 2.698446 || H -5.289384 -1.255991 2.675022 || O -4.788303 -3.399407 0.104296 || H -4.700239 -3.954134 -0.686757 || H -4.540189 -3.931645 0.877018 || O -6.658641 -0.959162 0.439733 || H -6.639181 0.011488 0.289448 || H -7.525129 -1.311029 0.186735 || H 6.880240 -0.451935 -0.680667 || H -3.445469 3.369972 -0.187285 =====================================================================Mg(H2O)4-Pefloxacin Thermal Free Energy = -1655.917506 Coordinates: Atom XYZ F -2.175468 -2.652960 -0.801897 || O 4.412540 0.931903 0.245626 || O 4.048864 3.044129 -0.092625 || O 2.371884 -0.852962 -0.139640 || N -0.089135 2.424733 -0.327122 || N -3.928141 -0.491875 -1.049699 || N -6.227118 -0.803466 0.707871 || C 1.224816 2.570203 -0.171366 || C 2.140468 1.530861 -0.132242 || C 1.648413 0.176406 -0.220979 || C 0.223721 0.034377 -0.428271 || C -0.338687 -1.246040 -0.563895 || C -1.676346 -1.395419 -0.760305 || C -2.572670 -0.297183 -0.870983 || C -2.005547 0.971350 -0.711048 || C -0.638630 1.146821 -0.484299 || C -0.945454 3.639970 -0.272989 || C -1.610143 3.834963 1.084070 || C 3.574075 1.800985 0.016354 || C -4.910633 0.586620 -0.910686 || C -5.595006 0.544058 0.453225 || C -5.222782 -1.915861 0.521275 || C -4.550986 -1.794743 -0.843342 || C -6.884037 -0.868167 2.053748 || H 1.532325 3.596700 -0.043738 || H 0.292447 -2.117179 -0.482610 || H -2.639730 1.834410 -0.785874 || H -1.671417 3.575437 -1.078319 || H -0.297776 4.479570 -0.505933 || H -2.254473 2.999077 1.348541 || H -2.220456 4.736366 1.049928 || H -0.863762 3.956811 1.867590 || H -5.649736 0.492078 -1.708546 || H -4.446044 1.557387 -1.014922 || H -4.885261 0.711396 1.259617 || H -6.384458 1.288399 0.510074 || H -5.758990 -2.856361 0.611126 || H -4.511344 -1.830266 1.338421 || H -3.829650 -2.595837 -0.961915 || H -5.296317 -1.932183 -1.629872 || H -7.364697 -1.835697 2.155559 || H -7.619144 -0.072792 2.117286 || H -6.122175 -0.740633 2.815264 || Mg 4.315993 -1.122210 0.271734 || O 3.942516 -1.287214 2.342166 || H 3.088954 -1.058365 2.725775 || H 4.610375 -1.060938 2.998722 || O 4.759247 -1.366458 -1.781034 || H 4.134671 -1.092349 -2.461356 || H 5.641290 -1.178483 -2.120467 || O 4.390159 -3.206795 0.316998 || H 4.007553 -3.718775 1.037434 || H 4.306244 -3.730868 -0.486673 || O 6.367202 -1.078362 0.629741 || H 6.860419 -0.279495 0.843929 || H 6.900134 -1.831798 0.904035 || H -6.962076 -0.935324 0.011210 || H 3.398431 3.687968 -0.394822 =====================================================================Mg(H2O)4-Sparfloxacin Thermal Free Energy = -1887.928987 Coordinates: Atom XYZ F 2.545170 1.679129 0.596120 || F 1.866791 -2.655523 -1.100509 || O -4.316906 3.011442 0.190834 || O -4.774703 0.892935 0.316205 || O -2.792050 -0.840985 -0.418528 || N -0.215119 2.273072 0.307396 || N -0.754693 -2.409989 -1.035329 || N 3.630355 -0.667950 -0.137254 || N 6.403455 -0.874207 0.381693 || C -1.534814 2.434942 0.371388 || C -2.463033 1.445699 0.127617 || C -1.994076 0.120490 -0.214295 || C -0.564734 -0.066210 -0.306261 || C 0.327879 1.005887 0.023105 || C 1.691030 0.758966 0.093243 || C 2.261169 -0.478462 -0.257376 || C 1.376400 -1.467251 -0.665731 || C -0.012119 -1.334202 -0.671669 || C 4.559573 0.202768 -0.856240 || C 5.815042 0.465530 -0.031866 || C 5.420542 -1.797938 1.083291 || C 4.194312 -1.972685 0.189819 || C 6.104052 -3.110887 1.425139 || C 6.864619 1.275497 -0.774230 || C 0.628317 3.457794 0.520542 || C 1.378975 4.050689 -0.631203 || C 0.203225 4.784210 -0.040030 || C -3.892434 1.745660 0.212562 || H -1.832226 3.430794 0.656133 || H -1.734380 -2.270282 -1.205654 || H -0.287195 -3.186024 -1.469804 || H 4.091709 1.156830 -1.070299 || H 4.832922 -0.251462 -1.816701 || H 5.538262 0.951019 0.901244 || H 5.134003 -1.265969 1.987537 || H 4.464823 -2.540227 -0.707411 || H 3.469263 -2.557031 0.746592 || H 5.409379 -3.739583 1.979037 || H 6.409927 -3.649881 0.528870 || H 6.978676 -2.947196 2.053367 || H 7.172118 0.781968 -1.696313 || H 7.744733 1.441813 -0.154661 || H 6.448524 2.247665 -1.031583 || H 1.105900 3.454449 1.486864 || H 1.230572 3.604184 -1.603466 || H 2.380470 4.401152 -0.435244 || H 0.379113 5.645801 0.585809 || H -0.688190 4.843800 -0.645554 || H 7.202089 -0.710636 0.995815 || Mg -4.731845 -1.132246 0.110101 || O -4.373997 -1.351559 2.182266 || H -4.129666 -0.609206 2.745694 || H -3.965941 -2.135492 2.565640 || O -4.576886 -3.194538 -0.154750 || H -5.325630 -3.759275 0.068205 || H -3.781228 -3.722537 -0.029496 || O -6.733617 -1.456593 0.641730 || H -7.033252 -1.357859 1.551836 || H -7.460380 -1.189802 0.068548 || O -5.506911 -0.995014 -1.845446 || H -5.476345 -0.173881 -2.348547 || H -5.377997 -1.711259 -2.477153 || H 6.779762 -1.346083 -0.443913 || H -3.636301 3.643735 -0.067974 ===================================================================== Calculated Fluoroquinolone Neutral Geometries ===================================================================== Method B3LYP basis 6-311+G(2d,2p) SCRF=(solvent=Water) ===================================================================== H2O Thermal Free Energy = -76.465371 Coordinates: Atom XYZ O 0.000000 0.000000 0.110812 || H 0.000000 0.783976 -0.443248 || H 0.000000 -0.783976 -0.443248 =====================================================================Mg(H2O)6 Thermal Free Energy = -658.694538 Coordinates: Atom XYZ Mg 0.000130 0.000106 0.000032 || O 1.280550 -1.373609 -0.904889 || H 1.164498 -1.781313 -1.771123 || H 2.067827 -1.760567 -0.503972 || O -1.117639 -1.559153 0.813506 || H -0.942542 -2.502479 0.715914 || H -1.897598 -1.464225 1.372829 || O -1.226790 -0.009868 -1.684899 || H -1.942051 -0.633108 -1.859155 || H -1.124542 0.542125 -2.469238 || O 1.117381 1.559367 -0.813613 || H 0.942426 2.502654 -0.715454 || H 1.897106 1.464629 -1.373294 || O -1.280571 1.373825 0.904743 || H -2.065459 1.763758 0.502022 || H -1.166666 1.778850 1.772519 || O 1.226858 0.009424 1.685119 || H 1.126369 -0.545252 2.467814 || H 1.940763 0.633769 1.861020 ===================================================================== Ciprofloxacin-Amide (Molecule n) Thermal Free Energy = -1183.917120 Coordinates: Atom XYZ F -2.469089 -2.726093 -0.115602 || O 2.511547 -2.642098 -0.324126 || C 0.354116 0.223841 0.184939 || O 4.858540 -1.890469 -0.418015 || C -1.978533 -0.420755 0.211029 || C 3.075121 -0.371360 -0.117393 || C 2.627941 0.904322 0.122549 || C 0.756211 -1.098473 0.013925 || C 2.142504 -1.439263 -0.150582 || C -0.236335 -2.089947 -0.060732 || N -3.330345 -0.129094 0.123037 || C -3.748423 1.219237 -0.202989 || C -5.045319 1.157898 -0.945141 || N -6.096955 0.437260 -0.174941 || C -5.627059 -0.915450 0.221528 || C -4.329198 -0.796824 0.956682 || N 1.334682 1.223725 0.240406 || C -1.005770 0.540068 0.309729 || C 4.506992 -0.615914 -0.294918 || C 0.925696 2.615867 0.543342 || C 0.227916 3.391416 -0.478381 || C 1.662099 3.725288 -0.072685 || C -1.540810 -1.758994 0.038226 || H 0.043749 -3.113626 -0.196874 || H -1.291449 1.555997 0.486297 || H 0.595350 2.815453 1.541308 || H 0.112188 2.912613 -1.428251 || H -0.525282 4.061887 -0.120525 || H 2.421330 3.448339 -0.773946 || H 1.783613 4.598056 0.534284 || H 3.353154 1.684942 0.220519 || H -3.978262 -1.774310 1.214102 || H -4.480150 -0.228703 1.850747 || H -5.487825 -1.515346 -0.653481 || H -6.355938 -1.374382 0.856363 || H -4.889404 0.653570 -1.875864 || H -5.380506 2.154839 -1.141755 || H -3.006206 1.686634 -0.815813 || H -3.876786 1.782629 0.697573 || H -6.997149 0.812867 0.045444 || N 5.404839 0.315073 -0.318056 || H 4.974627 1.197828 -0.129213 || N 6.375757 0.051340 0.655475 || H 7.166214 -0.387076 0.227725 || H 6.661091 0.909290 1.082683 =====================================================================Ciprofloxacin-Oxaborole (Molecule o) Thermal Free Energy = -1174.020616 Coordinates: Atom XYZ F -2.440623 -2.754883 -0.555040 || O 2.550145 -2.909928 -0.542577 || C 0.518630 0.082324 -0.052262 || O 5.712320 -1.650748 0.287244 || C -1.855797 -0.492457 -0.081808 || C 3.237074 -0.697919 0.023905 || C 2.819051 0.595817 0.182411 || C 0.868051 -1.267429 -0.260046 || C 2.275138 -1.719333 -0.289757 || C -0.162876 -2.206532 -0.416948 || N -3.222132 -0.155899 -0.024986 || C -3.571271 1.258392 -0.120739 || C -5.037694 1.412447 -0.488985 || N -5.906939 0.692543 0.509685 || C -5.502117 -0.751177 0.668021 || C -4.024178 -0.840394 0.999211 || N 1.530667 1.039879 0.077616 || C -0.836549 0.441676 0.060809 || C 1.215905 2.446660 0.246355 || C 0.403205 3.172963 -0.794238 || C 1.862706 3.477635 -0.642530 || C -1.469448 -1.822954 -0.345258 || H 0.094541 -3.237474 -0.608912 || H -1.089698 1.461244 0.286473 || H 1.045722 2.732028 1.276842 || H 0.109632 2.617672 -1.672213 || H -0.326584 3.885635 -0.439776 || H 2.511827 3.127505 -1.430023 || H 2.166303 4.404557 -0.179569 || H -3.759597 -1.890877 1.039703 || H -3.832933 -0.412492 1.992073 || H -5.726172 -1.241050 -0.275266 || H -6.112322 -1.179312 1.457355 || H -5.248395 0.968888 -1.457682 || H -5.335838 2.456350 -0.492483 || H -2.991663 1.723511 -0.914214 || H -3.360563 1.803316 0.809218 || H -6.882311 0.746200 0.217245 || C 3.975254 1.497827 0.547563 || H 4.134767 2.283570 -0.191975 || H 3.791226 1.989394 1.508857 || O 5.114926 0.666831 0.622908 || B 4.814227 -0.720517 0.298535 || H 6.585732 -1.252313 0.285998 =====================================================================Ofloxacin-Amide (Molecule p) Thermal Free Energy = -1298.478581 Coordinates: Atom XYZ F -2.039050 -2.806598 -0.190821 || O 2.928345 -2.728169 -0.075548 || O 5.543525 -1.651841 0.054657 || O -1.019430 1.780500 0.446253 || N 1.709291 1.162054 0.292357 || N -2.966053 -0.276104 -0.058224 || N -5.743147 0.312067 -0.036768 || C 4.997443 -0.530198 -0.136401 || C 3.001980 0.858681 0.170170 || H 3.609102 1.562602 0.189011 || C 3.505456 -0.401943 0.020262 || C 2.596537 -1.515308 0.019005 || C 0.207160 -2.182741 0.006498 || H 0.461173 -3.076195 -0.032761 || C -1.106769 -1.835422 -0.023690 || C -1.585510 -0.506359 0.085411 || C -0.615421 0.476768 0.271292 || C 0.754985 0.156290 0.217523 || C 1.172837 -1.170153 0.096382 || C 1.278283 2.569844 0.446671 || H 1.927167 3.001781 1.039830 || C -0.030439 2.566962 1.166959 || H 0.091062 2.198878 2.056081 || H -0.349132 3.479075 1.260676 || C 1.311772 3.276689 -0.780379 || H 2.193152 3.221344 -1.157180 || H 1.086380 4.196710 -0.625950 || H 0.679277 2.890277 -1.389310 || C -7.105179 0.108555 -0.537700 || H -7.434153 0.928233 -0.914907 || H -7.674960 -0.160941 0.187011 || H -7.100421 -0.574669 -1.212165 || C -3.819816 -0.731726 1.042544 || H -3.808347 -0.076484 1.757729 || H -3.481043 -1.569409 1.394842 || C -5.230471 -0.921183 0.546679 || H -5.248274 -1.626184 -0.118843 || H -5.799139 -1.190609 1.284928 || C -4.874958 0.741878 -1.127121 || H -5.221370 1.563405 -1.508275 || H -4.875026 0.065688 -1.823073 || C -3.455167 0.969555 -0.646932 || H -2.889668 1.230202 -1.390373 || H -3.438669 1.679153 0.014344 || N 5.646818 0.544643 -0.446935 || H 5.440177 1.262679 0.217687 || N 7.021385 0.279273 -0.435021 || H 7.395451 0.417139 -1.352119 || H 7.474799 0.898124 0.206414 =====================================================================Ofloxacin-2 (Molecule q) Thermal Free Energy = -1769.057582 Coordinates: Atom XYZ F 2.867166 3.333196 -0.036352 || O -2.222480 2.668348 -0.138052 || O 2.209336 -1.475104 -0.156606 || N -0.598696 -1.053878 0.019924 || N 4.015840 0.760294 -0.185638 || N 6.365012 -0.828881 0.287720 || C -4.018765 0.503661 -0.305788 || C -1.931163 -0.876566 -0.097208 || H -2.569672 -1.735320 -0.126372 || C -2.491844 0.370217 -0.170884 || C -1.696818 1.525691 -0.122876 || C 0.686340 2.468321 -0.040402 || H 0.288532 3.461383 -0.013333 || C 2.033514 2.272581 -0.060488 || C 2.561452 0.967606 -0.112229 || C 1.696702 -0.136209 -0.099239 || C 0.322745 0.079243 -0.039423 || C -0.179360 1.366228 -0.061772 || C -0.045383 -2.400306 0.202740 || H -0.605795 -2.929710 0.943901 || C 1.419636 -2.298610 0.698956 || H 1.424953 -1.860084 1.675610 || H 1.839213 -3.282419 0.741893 || C -0.119601 -3.086353 -1.016948 || H -0.556272 -2.450909 -1.758253 || H -0.723540 -3.961501 -0.897554 || H 0.863441 -3.371275 -1.326097 || C 7.814990 -1.037338 0.193137 || H 8.012037 -1.916224 -0.384542 || H 8.224076 -1.156441 1.174859 || H 8.265574 -0.189998 -0.280615 || C 4.569496 0.604088 1.169012 || H 4.113084 -0.238968 1.645234 || H 4.372147 1.486658 1.741205 || C 6.092339 0.381995 1.077778 || H 6.548350 1.226406 0.604465 || H 6.495930 0.264360 2.062113 || C 5.810072 -0.670742 -1.062101 || H 6.009149 -1.552529 -1.634022 || H 6.263654 0.173614 -1.538539 || C 4.289801 -0.452237 -0.968867 || H 3.886205 -0.339090 -1.953773 || H 3.835672 -1.295731 -0.492392 || N -4.947000 -0.617800 -0.352104 || N -4.666029 1.626875 -0.387171 || N -6.046507 1.354534 -0.228302 || C -6.194135 0.076002 -0.052440 || N -4.632979 -1.646408 0.544970 || H -4.593767 -1.277570 1.473995 || H -5.334369 -2.356390 0.498152 || S -7.698761 -0.708695 0.486187 || H -8.725379 -0.010645 0.067964 =====================================================================QNT4 (Molecule r) Thermal Free Energy = -1641.642385 Coordinates: Atom XYZ F -5.071788 -3.232535 -0.642474 || O -0.177038 -2.227933 -0.732308 || C -2.763021 0.142676 -0.209395 || O 2.148778 -1.175364 -0.464248 || C -4.911837 -0.880337 -0.214213 || C 0.008826 0.043678 -0.317439 || C -0.600592 1.253406 -0.126486 || C -2.154997 -1.079517 -0.441784 || C -0.753116 -1.132111 -0.509206 || C -2.950865 -2.226721 -0.601171 || N -6.361824 -0.754203 -0.010748 || C -6.827596 0.575090 -0.451492 || C -8.343818 0.706207 -0.182927 || N -8.598074 0.548676 1.256737 || C -8.143741 -0.778747 1.691317 || C -6.633912 -0.912519 1.425447 || N -1.943143 1.341275 -0.051216 || C -4.151260 0.230463 -0.115919 || C 1.554489 -0.032486 -0.312535 || C -2.615565 2.627443 0.198724 || C -3.347006 3.369200 -0.924426 || C -1.999736 3.919964 -0.421167 || C -4.308632 -2.128830 -0.491458 || H -2.492508 -3.174694 -0.802553 || H -4.615397 1.180013 0.038860 || H -2.960978 2.667379 1.211154 || H -3.442641 2.939894 -1.901988 || H -4.264488 3.891980 -0.738230 || H -1.143710 3.817511 -1.053148 || H -2.006989 4.816198 0.166479 || H -0.000859 2.137925 -0.029825 || H -6.297427 -1.874950 1.741911 || H -6.111165 -0.152378 1.970882 || H -8.671491 -1.535836 1.147221 || H -8.333271 -0.896382 2.737489 || H -8.870135 -0.053182 -0.725691 || H -8.682129 1.670387 -0.500573 || H -6.636481 0.692570 -1.498172 || H -6.304944 1.336284 0.093103 || H -9.578433 0.640995 1.436967 || N 2.247636 1.050971 -0.150181 || H 1.771223 1.926781 -0.092536 || N 3.652561 1.035580 -0.049764 || C 4.363906 -0.052521 -0.012929 || H 3.902954 -1.015581 -0.073818 || C 5.895362 0.084072 0.128151 || C 6.450902 1.389075 0.176494 || C 6.739380 -1.049660 0.211102 || C 7.843433 1.568215 0.307283 || H 5.806861 2.245044 0.110881 || C 8.113623 -0.826272 0.357146 || H 6.344541 -2.044614 0.165532 || C 8.641479 0.430054 0.400617 || H 8.271673 2.548347 0.334068 || O 9.158530 -1.784305 0.478852 || O 10.054783 0.358800 0.548013 || C 10.247621 -0.961803 -0.017977 || H 10.179038 -0.898479 -1.082466 || H 11.202374 -1.366182 0.245910 =====================================================================Ciprofloxacin-Dione (Molecule s) Thermal Free Energy = -1145.833793 Coordinates: Atom XYZ F 1.714800 -2.977709 0.073230 || O -3.383648 -2.952890 0.074813 || C -1.201328 -0.046287 -0.059079 || C 1.132773 -0.669485 -0.043127 || C -3.566055 0.630726 -0.075832 || C -1.543349 -1.383002 0.068872 || C -3.023834 -1.750927 0.171709 || C -0.549082 -2.371281 0.095638 || N -2.262538 0.961355 -0.179227 || C 0.146312 0.323442 -0.096236 || C -1.895664 2.362409 -0.430922 || C -1.285191 3.290997 0.635000 || C -2.706549 3.558355 0.109457 || C 0.762595 -2.021234 0.042247 || H -0.823878 -3.403286 0.161610 || H 0.421589 1.354934 -0.167971 || H -1.524310 2.476508 -1.427906 || H -1.228865 2.884770 1.623285 || H -0.451276 3.936756 0.454777 || H -3.513219 3.435240 0.801575 || H -2.923543 4.351011 -0.575751 || O -4.430863 1.490845 -0.385466 || N -4.025995 -0.696774 0.399165 || N -5.204429 -1.037655 -0.275442 || H -5.021561 -1.096709 -1.256805 || H -5.534440 -1.921563 0.055917 || C 2.903424 0.887056 -0.867466 || C 3.111408 -0.015387 1.288025 || C 4.373140 1.039822 -0.415312 || H 2.324499 1.742919 -0.589538 || H 2.784133 0.738176 -1.920321 || C 4.081940 1.168737 1.046856 || H 3.572730 -0.922701 1.617969 || H 2.404602 0.302498 2.025774 || H 4.877817 1.889298 -0.825910 || H 4.917804 1.183579 1.714697 || H 3.546708 2.089105 1.153395 || N 2.554309 -0.296891 -0.079311 || C 5.218422 -0.200756 -0.758919 || H 5.301159 -0.292759 -1.821741 || H 4.747013 -1.074957 -0.360866 || N 6.559251 -0.057542 -0.173628 || H 7.108135 -0.863112 -0.396750 || H 6.999821 0.759468 -0.545640 =====================================================================Mg(H2O)4-Ciprofloxacin-Amide (Molecule n) Thermal Free Energy = -1689.707777 Coordinates: Atom XYZ F -2.683941 -2.807664 -0.740964 || O 1.990761 -1.177486 -0.422967 || C -0.985675 0.849043 0.066326 || O 4.112437 0.509933 0.239857 || C -2.998541 -0.524816 -0.100915 || C 1.816564 1.163110 -0.001910 || C 0.951882 2.198325 0.287770 || C -0.161728 -0.261463 -0.204270 || C 1.279134 -0.154202 -0.220687 || C -0.780365 -1.500962 -0.450329 || N -4.372782 -0.676088 -0.098558 || C -5.203730 0.533645 -0.091312 || C -6.620089 0.200472 -0.545914 || N -7.189643 -0.837862 0.312510 || C -6.387626 -2.059700 0.235647 || C -4.969920 -1.766714 0.702775 || N -0.382394 2.086872 0.311520 || C -2.374505 0.704424 0.131056 || C 3.280144 1.401294 -0.038723 || C -1.196615 3.234764 0.697792 || C -2.055160 3.923757 -0.325797 || C -0.832919 4.609932 0.223615 || C -2.135571 -1.612350 -0.413209 || H -0.174741 -2.359244 -0.696848 || H -2.978234 1.555341 0.386200 || H -1.589715 3.136238 1.699737 || H -1.996470 3.565214 -1.342709 || H -3.033622 4.251903 -0.008998 || H 0.005238 4.722731 -0.447275 || H -0.954505 5.413789 0.933271 || H 1.321827 3.177078 0.546804 || H -4.363370 -2.659444 0.619898 || H -4.990410 -1.461080 1.755680 || H -6.348765 -2.469268 -0.783863 || H -6.823590 -2.817047 0.886378 || H -6.586895 -0.105295 -1.601514 || H -7.230929 1.099799 -0.476421 || H -4.776061 1.258884 -0.779874 || H -5.235166 0.981927 0.909501 || H -8.142353 -1.031530 0.031867 || N 3.678669 2.630758 -0.402045 || H 3.006770 3.280458 -0.779919 || N 5.036081 2.991192 -0.395581 || H 5.331139 3.173533 -1.348136 || H 5.135934 3.849190 0.133723 || Mg 3.895420 -1.510901 0.096512 || O 3.506329 -1.668824 2.194357 || H 3.239590 -0.904981 2.714180 || H 3.025754 -2.422726 2.548804 || O 5.887868 -1.884713 0.673153 || H 6.167607 -1.728573 1.581140 || H 6.613049 -1.614719 0.106324 || O 4.697313 -1.499273 -1.863515 || H 4.647800 -2.229596 -2.487730 || H 4.797971 -0.695607 -2.380275 || O 3.674603 -3.567356 -0.049335 || H 4.365965 -4.214954 0.120160 || H 2.880935 -4.045933 -0.308405 =====================================================================Mg(H2O)4-Ciprofloxacin-Oxaborole (Molecule o) Thermal Free Energy = -1679.798546 Coordinates: Atom XYZ F 2.624549 -2.959635 0.388587 || O -2.137320 -1.292700 0.198993 || C 0.886432 0.764864 -0.038994 || O -4.445400 0.788119 -0.330584 || C 2.897817 -0.621709 0.014902 || C -1.877315 1.014603 -0.144481 || C -1.053136 2.098546 -0.254726 || C 0.074152 -0.388650 0.098795 || C -1.373169 -0.282823 0.071786 || C 0.697366 -1.641915 0.229257 || N 4.289037 -0.787135 0.015916 || C 5.123416 0.396652 0.202416 || C 6.505672 -0.011723 0.685952 || N 7.131826 -0.993569 -0.271481 || C 6.235592 -2.177344 -0.535593 || C 4.865593 -1.700672 -0.980736 || N 0.297059 2.034783 -0.152075 || C 2.282069 0.619272 -0.102683 || C 1.110248 3.234682 -0.281808 || C 2.087366 3.612005 0.799829 || C 0.843552 4.425432 0.601314 || C 2.054470 -1.741911 0.201809 || H 0.089628 -2.523336 0.367563 || H 2.890296 1.488902 -0.269500 || H 1.407993 3.435182 -1.302363 || H 2.123790 2.985376 1.678077 || H 3.038959 4.012193 0.483419 || H 0.085211 4.334106 1.363085 || H 0.913797 5.399697 0.141959 || H 4.235590 -2.574069 -1.100431 || H 4.935176 -1.204791 -1.957242 || H 6.177474 -2.737043 0.393389 || H 6.711491 -2.784926 -1.299031 || H 6.451950 -0.510244 1.649240 || H 7.167098 0.845968 0.755568 || H 4.691714 1.030452 0.972701 || H 5.205891 0.994002 -0.714816 || H 8.023309 -1.315223 0.105388 || C -1.879716 3.334406 -0.552577 || H -1.783567 4.098523 0.216941 || H -1.587925 3.779337 -1.506567 || O -3.238329 2.896607 -0.614347 || B -3.344752 1.502873 -0.361939 || Mg -4.221724 -1.148539 0.069081 || O -4.326728 -1.612937 -2.018445 || H -4.225507 -0.835340 -2.579168 || H -3.814620 -2.317429 -2.429914 || O -6.314423 -1.654470 0.029489 || H -6.791029 -1.511957 -0.795450 || H -6.861923 -1.284279 0.730543 || O -4.579971 -0.857211 2.152010 || H -4.226752 -1.475696 2.800614 || H -4.451865 0.027369 2.511362 || O -4.014111 -3.210004 0.555876 || H -4.656523 -3.883429 0.310350 || H -3.135561 -3.585714 0.431660 || H -5.308238 1.177128 -0.491151 =====================================================================Mg(H2O)4-Ofloxacin-Amide (Molecule p) Thermal Free Energy = -1804.267593 Coordinates: Atom XYZ F 2.383623 -2.712532 0.124985 || O -2.349248 -1.245928 -0.001927 || O -4.562776 0.386098 -0.048379 || O 2.693280 1.987822 -0.374592 || N -0.101725 2.162327 -0.185990 || N 3.986446 -0.515065 -0.031775 || N 6.828961 -0.759041 -0.065264 || C -3.766107 1.345910 -0.079724 || C -1.433918 2.238226 -0.174533 || H -1.792201 3.254266 -0.222257 || C -2.284879 1.151040 -0.111855 || C -1.695638 -0.171705 -0.057815 || C 0.410602 -1.476373 -0.005017 || H -0.161972 -2.386498 0.069841 || C 1.774898 -1.512638 0.001387 || C 2.604709 -0.368695 -0.088768 || C 1.942921 0.862014 -0.197002 || C 0.536030 0.931720 -0.136199 || C -0.242570 -0.236483 -0.064977 || C 0.721202 3.396967 -0.185717 || H 0.160738 4.149369 -0.737095 || C 1.984545 3.083142 -0.970316 || H 1.744462 2.835184 -2.005706 || H 2.664479 3.928700 -0.950922 || C 0.994031 3.884090 1.237636 || H 0.060916 4.064136 1.768966 || H 1.549799 4.819578 1.195589 || H 1.579755 3.158485 1.799498 || C 8.125591 -1.276055 0.359812 || H 8.744694 -0.457551 0.726256 || H 8.631570 -1.738638 -0.487649 || H 8.039046 -2.027660 1.160827 || C 4.657097 -1.260901 -1.103998 || H 4.837772 -0.597096 -1.959517 || H 4.022029 -2.075044 -1.439065 || C 5.984291 -1.821636 -0.610162 || H 5.788039 -2.601149 0.144863 || H 6.505059 -2.290358 -1.446046 || C 6.137938 -0.079467 1.029805 || H 6.779802 0.716541 1.408691 || H 5.933879 -0.773836 1.861802 || C 4.828009 0.533098 0.547379 || H 4.307105 0.979750 1.391394 || H 5.032333 1.328887 -0.174217 || N -4.236940 2.602764 -0.081792 || H -3.607266 3.386237 -0.098713 || N -5.610687 2.861746 -0.067662 || H -5.812188 3.519126 0.676100 || H -5.881741 3.278962 -0.951526 || Mg -4.315845 -1.615057 0.130703 || O -4.418796 -1.671763 -2.006435 || H -4.896476 -0.948850 -2.426247 || H -4.513099 -2.445355 -2.571770 || O -6.330029 -2.089653 0.150472 || H -6.809563 -2.150162 -0.682465 || H -6.941713 -1.726284 0.800109 || O -4.145394 -1.459831 2.257656 || H -4.165230 -2.223578 2.844621 || H -4.642435 -0.763427 2.701588 || O -3.814532 -3.654175 0.123364 || H -4.255680 -4.364310 0.601390 || H -2.879335 -3.879171 0.194871 =====================================================================Mg(H2O)4-Ofloxacin-2 (Molecule q) Thermal Free Energy = -2274.842863 Coordinates: Atom XYZ F -3.306640 2.598173 -0.013930 || O 1.552244 1.629785 0.003168 || O -3.116231 -2.132283 -0.278575 || N -0.320877 -1.998284 -0.072318 || N -4.671426 0.238025 -0.116932 || N -7.522775 0.326948 -0.101148 || C 3.198183 -0.771693 -0.056191 || C 1.010857 -1.939916 -0.063099 || H 1.520687 -2.888330 -0.056314 || C 1.735781 -0.757249 -0.053046 || C 1.011049 0.489999 -0.032585 || C -1.216266 1.569227 -0.064839 || H -0.745367 2.537930 -0.021066 || C -2.575593 1.460291 -0.079001 || C -3.284169 0.233157 -0.132495 || C -2.492594 -0.925341 -0.167472 || C -1.087449 -0.842213 -0.090656 || C -0.435939 0.403455 -0.065053 || C -1.009986 -3.313376 0.001323 || H -0.365720 -4.030326 -0.503470 || C -2.292629 -3.183381 -0.803111 || H -2.072135 -2.976673 -1.851573 || H -2.883703 -4.090311 -0.730600 || C -1.236248 -3.738656 1.450157 || H -0.289744 -3.799313 1.984233 || H -1.702606 -4.722841 1.467197 || H -1.886599 -3.039566 1.973109 || C -8.838390 0.779874 0.333393 || H -9.405437 -0.063025 0.727632 || H -9.383422 1.193988 -0.514598 || H -8.783148 1.552805 1.116282 || C -5.402216 0.916559 -1.194643 || H -5.560506 0.218261 -2.026287 || H -4.818014 1.751849 -1.566506 || C -6.748033 1.417658 -0.690559 || H -6.582727 2.227953 0.038810 || H -7.308482 1.834609 -1.528014 || C -6.775391 -0.289440 0.993817 || H -7.366085 -1.109928 1.402795 || H -6.593951 0.431226 1.808654 || C -5.442884 -0.842518 0.500304 || H -4.884662 -1.243661 1.341739 || H -5.630661 -1.657495 -0.204434 || N 4.032677 -1.859078 -0.160747 || N 3.968653 0.306049 0.026662 || N 5.294260 -0.064770 -0.027916 || C 5.319387 -1.360537 -0.143856 || N 3.654020 -3.203356 -0.232749 || H 3.862205 -3.566744 -1.156492 || H 4.180553 -3.728315 0.457263 || S 6.785502 -2.326433 -0.110161 || H 6.528927 -3.043403 -1.217944 || Mg 3.410409 2.360680 0.132025 || O 3.726033 2.637092 -1.936861 || H 3.853127 1.934617 -2.583375 || H 3.384488 3.401149 -2.413934 || O 5.316109 3.209935 0.335340 || H 5.937595 3.183802 -0.400347 || H 5.824273 3.043694 1.136870 || O 3.478728 2.353284 2.268939 || H 3.318692 1.540802 2.761317 || H 3.070626 3.063592 2.776408 || O 2.616515 4.292624 0.154641 || H 3.110187 5.096416 0.347390 || H 1.684680 4.480832 0.307389 =====================================================================Mg(H2O)4-QNT4 (Molecule r) Thermal Free Energy = -2147.430834 Coordinates: Atom XYZ F 5.513591 2.352422 -0.589684 || O 0.580577 1.876914 -0.468327 || C 2.969945 -0.811808 0.058539 || O -1.903749 0.732809 0.012208 || C 5.255238 0.048181 -0.006692 || C 0.177372 -0.449480 -0.102213 || C 0.762304 -1.665465 0.189069 || C 2.441827 0.467681 -0.207505 || C 1.018002 0.707067 -0.273250 || C 3.345267 1.529202 -0.399199 || N 6.625023 -0.128483 0.044946 || C 7.151723 -1.498430 0.043083 || C 8.621988 -1.494564 -0.359881 || N 9.386148 -0.635417 0.544399 || C 8.892255 0.740869 0.479644 || C 7.429564 0.775443 0.895386 || N 2.082325 -1.874906 0.255167 || C 4.350082 -1.002622 0.169105 || C -1.293813 -0.337839 -0.197009 || C 2.585734 -3.189597 0.638906 || C 3.280745 -4.052413 -0.377446 || C 1.916065 -4.432154 0.132323 || C 4.685935 1.315279 -0.314940 || H 2.969738 2.511302 -0.641089 || H 4.725299 -1.978309 0.415494 || H 2.963515 -3.201709 1.651412 || H 3.335386 -3.677149 -1.388518 || H 4.144020 -4.609038 -0.045373 || H 1.092212 -4.334971 -0.558488 || H 1.824079 -5.249067 0.831437 || H 0.160256 -2.530936 0.413430 || H 7.049832 1.786484 0.821237 || H 7.340741 0.450033 1.938805 || H 8.986381 1.170387 -0.528027 || H 9.468261 1.361549 1.165273 || H 8.698056 -1.167311 -1.406722 || H 9.004762 -2.512601 -0.298034 || H 6.591571 -2.090815 -0.676771 || H 7.044041 -1.961384 1.032037 || H 10.367008 -0.662518 0.297219 || N -1.966789 -1.462917 -0.536918 || H -1.450388 -2.193472 -0.998161 || N -3.330616 -1.561948 -0.799484 || C -4.125417 -1.053897 0.070201 || H -3.753016 -0.600928 0.983704 || C -5.572835 -1.077859 -0.100721 || C -6.180646 -1.586517 -1.256459 || C -6.363715 -0.569158 0.954843 || C -7.567764 -1.614552 -1.399809 || H -5.557743 -1.961943 -2.053992 || C -7.725777 -0.602511 0.794285 || H -5.911441 -0.175105 1.853411 || C -8.316941 -1.112541 -0.354230 || H -8.036299 -2.009002 -2.288934 || O -8.697070 -0.203387 1.676046 || O -9.674855 -1.049265 -0.245221 || C -9.944447 -0.324544 0.971922 || H -10.320039 0.667773 0.721301 || H -10.649399 -0.887410 1.576513 || Mg -1.244983 2.648787 -0.100070 || O -1.871889 2.795013 -2.127002 || H -2.066971 2.003055 -2.639940 || H -1.444632 3.412595 -2.730871 || O -1.033888 2.762348 2.008784 || H -0.966225 1.967496 2.548965 || H -0.427706 3.407402 2.389615 || O -3.086415 3.582176 0.271733 || H -3.498315 3.553235 1.141806 || H -3.792758 3.562149 -0.382634 || O -0.380337 4.544147 -0.208411 || H -0.867175 5.371060 -0.287244 || H 0.506655 4.694963 -0.551841 ===================================================================== Chapter 5: Effect of N2 Substituent on Hydrolysis of Hydrazones Reactants ===================================================================== Method B3LYP basis 6-31+G(d,p) SCRF = (solvent=Water) ==================================================================== 1 (Methylated triazinylhydrazine) Thermal Free Energy = -541.055054 Coordinates: Atom XYZ C 1.515005 -0.985635 -0.089473 || C -0.605167 -0.230849 -0.170426 || C 1.109650 1.229700 0.099021 || N -0.207679 1.033259 -0.010973 || N 2.004535 0.248093 0.071757 || N 0.218574 -1.271371 -0.222199 || N 1.601963 2.564866 0.273309 || N 2.416882 -2.038558 -0.128803 || H 1.303503 3.127543 -0.514039 || H 3.362809 -1.872204 -0.426975 || N -2.008087 -0.500834 -0.292542 || N -2.651084 0.620094 -0.891204 || H -3.630966 0.395678 -0.999630 || H -2.561640 1.449096 -0.308733 || C -2.566911 -0.833567 1.042311 || H -3.621751 -1.062147 0.925851 || H -2.058867 -1.704406 1.449520 || H -2.453556 0.005405 1.731608 || H 1.201626 2.954507 1.118088 || H 2.117656 -2.960200 0.140290 ===================================================================== 2 (Triazinylhydrazine) Thermal Free Energy = -501.77291 Coordinates: Atom XYZ C 1.482888 -0.780542 -0.030488 || C -0.815927 -0.527796 0.110553 || C 0.552094 1.340405 0.028910 || N -0.670184 0.801920 0.103138 || N 1.628631 0.549174 -0.037903 || N 0.260610 -1.319028 0.043740 || N 0.712250 2.801632 0.020761 || N 2.665896 -1.650027 -0.103908 || H 0.226278 3.185853 -0.764227 || H 3.484643 -1.340544 -0.587511 || N -2.159090 -1.119538 0.192121 || H -2.406043 -1.254788 1.151664 || N -3.085040 -0.260257 -0.411412 || H -3.998757 -0.662803 -0.355923 || H -3.079670 0.620811 0.061547 || H 0.335794 3.182936 0.865088 || H 2.651915 -2.550996 0.329751 =====================================================================3 (Benzene triazinylhydrazine) Thermal Free Energy = -732.754692 Coordinates: Atom XYZ C 2.430085 1.240197 -0.048485 || C 0.674319 -0.069117 0.707365 || C 2.385196 -1.026246 -0.527596 || N 1.229649 -1.143641 0.136007 || N 2.985414 0.165673 -0.619844 || N 1.274537 1.122802 0.615118 || N 2.995450 -2.207041 -1.155459 || N 3.089666 2.549997 -0.149852 || H 3.954483 -2.196133 -1.065115 || H 4.085805 2.604176 -0.218930 || N -0.595513 -0.198123 1.436600 || N -0.688547 -1.481477 1.988276 || H -1.552378 -1.569237 2.484355 || H -0.653731 -2.162181 1.256545 || C -1.716479 0.019759 0.510932 || C -2.227293 1.310800 0.320660 || C -2.274319 -1.063568 -0.181267 || C -3.295948 1.518514 -0.561810 || H -1.801368 2.137945 0.849167 || C -3.342974 -0.855854 -1.063737 || H -1.884301 -2.049306 -0.035990 || C -3.853790 0.435187 -1.254007 || H -3.685967 2.504253 -0.707086 || H -3.768896 -1.682998 -1.592247 || H -4.669734 0.593781 -1.927790 || H 2.726488 -2.282495 -2.061426 || H 2.542222 3.386839 -0.149732 ===================================================================== 4 (Acetylhydrazine) Thermal Free Energy = -264.511928 Coordinates: Atom XYZ C -0.455356 0.165044 -0.000058 || O -0.325859 1.396428 -0.000042 || N 0.618374 -0.668167 -0.000113 || H 0.500124 -1.670972 -0.000260 || C -1.809405 -0.510925 0.000062 || H -1.747117 -1.601512 -0.000547 || H -2.365235 -0.186374 0.884273 || H -2.365959 -0.185381 -0.883313 || N 1.951118 -0.217436 0.000098 || H 2.093467 0.373652 0.818072 || H 2.093726 0.373669 -0.817803 ===================================================================== 5 Thermal Free Energy = -838.817075 Coordinates: Atom XYZ C -1.712239 1.324872 -0.005949 || C -0.131200 -0.368785 0.006903 || C -2.388512 -0.891151 0.008877 || N -1.109062 -1.281581 0.012503 || N -2.690100 0.412076 -0.000349 || N -0.432789 0.934442 -0.002325 || N -3.366373 -1.803947 0.014475 || N -2.013828 2.628099 -0.015175 || H -3.140920 -2.778177 0.021373 || H -2.970283 2.919966 -0.017887 || N 1.148249 -0.759216 0.010528 || N 1.463884 -2.123137 0.020186 || H 1.539717 -2.454398 -0.920301 || H 2.334169 -2.260540 0.493181 || C 2.222822 0.243857 0.004371 || H -4.322828 -1.512080 0.011765 || H -1.282826 3.310462 -0.019361 || F 3.236183 -0.187057 -0.776599 || F 2.672640 0.429180 1.263664 || F 1.746497 1.410639 -0.479607 ===================================================================== 6 Thermal Free Energy = -594.005444 Coordinates: Atom XYZ C 1.235146 1.349389 0.005202 || C -0.435294 -0.256158 -0.007888 || C 1.790412 -0.900020 -0.007704 || N 0.491696 -1.220581 -0.012129 || N 2.162137 0.384966 0.000961 || N -0.063569 1.028827 0.000779 || N 2.717402 -1.864443 -0.011943 || N 1.606871 2.634374 0.013867 || H 2.439518 -2.825036 -0.018421 || H 2.577728 2.874011 0.017175 || N -1.734010 -0.576720 -0.012311 || N -2.123047 -1.921550 -0.021382 || H -2.217442 -2.247595 0.919248 || H -2.999128 -2.011928 -0.494999 || C -2.752680 0.483085 -0.007648 || H 3.688259 -1.624806 -0.008635 || H 0.913898 3.355330 0.017036 || N -3.547242 1.309735 -0.004011 ===================================================================== a (Benzaldehyde) Thermal Free Energy = -345.526267 Coordinates: Atom XYZ C 1.987718 0.467212 0.000070 || O 2.861262 -0.393148 -0.000106 || C 0.537205 0.202078 0.000035 || C -0.351010 1.290389 -0.000012 || C 0.035497 -1.112354 0.000047 || C -1.729436 1.069971 -0.000029 || H 0.041297 2.304172 -0.000024 || C -1.339679 -1.329640 0.000012 || H 0.731509 -1.945163 0.000076 || C -2.222040 -0.239081 -0.000022 || H -2.415578 1.911067 -0.000057 || H -1.730172 -2.342620 0.000017 || H -3.294066 -0.412661 -0.000046 || H 2.267381 1.538935 0.000271 ===================================================================== b (Acetylacetone diketone) Thermal Free Energy = -345.742618 Coordinates: Atom XYZ C 0.596771 0.966496 2.023835 || H 1.268684 1.517216 1.356206 || H 1.160672 0.543361 2.856264 || H -0.133510 1.691794 2.402607 || C -0.125681 -0.119833 1.268166 || C -0.887372 0.293839 0.000000 || H -1.069579 1.370520 0.000000 || H -1.840051 -0.242140 0.000000 || C -0.125681 -0.119833 -1.268166 || C 0.596771 0.966496 -2.023835 || H 1.268684 1.517216 -1.356206 || H 1.160672 0.543361 -2.856264 || H -0.133510 1.691794 -2.402607 || O -0.125681 -1.284757 1.636716 || O -0.125681 -1.284757 -1.636716 ===================================================================== c (Trifluoro-1-phenylbutane-1,3-dione) Thermal Free Energy = -835.19555 Coordinates: Atom XYZ C 2.854345 0.191119 -0.446047 || C 1.967792 0.055388 0.828899 || C 0.556693 0.583021 0.727457 || H 0.497633 1.407245 0.010198 || H 0.273129 0.970181 1.711746 || C -0.426780 -0.532119 0.326860 || O 2.451061 -0.431702 1.823498 || O -0.024566 -1.683103 0.199802 || C -1.854186 -0.165096 0.119406 || C -2.328427 1.147042 0.294475 || C -2.754981 -1.178049 -0.260189 || C -3.678189 1.439233 0.092941 || H -1.658252 1.946880 0.589245 || C -4.100724 -0.882951 -0.462718 || H -2.383821 -2.188495 -0.392412 || C -4.564743 0.426773 -0.286148 || H -4.035735 2.454652 0.231113 || H -4.788787 -1.669409 -0.756789 || H -5.614258 0.656488 -0.443803 || F 4.002085 -0.490773 -0.335886 || F 3.157951 1.497920 -0.645138 || F 2.203668 -0.247733 -1.546233 ===================================================================== d (Acetophenone) Thermal Free Energy = -384.826949 Coordinates: Atom XYZ C -1.698248 -0.198529 -0.000040 || O -2.223340 -1.312293 0.000199 || C -0.207308 -0.061354 -0.000034 || C 0.582448 -1.225604 -0.000131 || C 0.426555 1.193695 0.000138 || C 1.972866 -1.137947 -0.000035 || H 0.089128 -2.191659 -0.000218 || C 1.820570 1.280827 0.000041 || H -0.158603 2.106827 0.000150 || C 2.595219 0.117007 -0.000016 || H 2.573159 -2.042779 -0.000107 || H 2.299840 2.254994 0.000122 || H 3.679062 0.186003 0.000061 || C -2.556567 1.048321 -0.000234 || H -2.349900 1.664951 -0.881454 || H -3.607919 0.758600 -0.001169 || H -2.351262 1.662909 0.882896 ===================================================================== H2O Thermal Free Energy = -76.438757 Coordinates: Atom XYZ O 0.000000 0.000000 0.117756 || H 0.000000 0.766831 -0.471024 || H 0.000000 -0.766831 -0.471024 ===================================================================== H3O+ Thermal Free Energy = -76.812238 Coordinates: Atom XYZ O 0.000000 0.000000 0.000000 || H 0.000000 0.972591 0.000000 || H 0.842289 -0.486296 0.000000 || H -0.842289 -0.486296 0.000000 ===================================================================== Triazines ===================================================================== Method B3LYP basis 6-31+G(d,p) SCRF = (solvent=Water) ===================================================================== 1a Thermal Free Energy = -810.149755 Coordinates: Atom XYZ C -3.990923 -0.313027 -0.000058 || C -1.734110 -0.385544 -0.000326 || C -2.802273 1.591837 -0.000169 || N -1.623984 0.945472 -0.000369 || N -4.023327 1.027753 0.000142 || N -2.885114 -1.079075 -0.000090 || N -2.751905 2.946798 -0.001081 || N -5.184567 -0.959539 -0.000655 || H -1.855838 3.405172 0.005563 || H -6.036360 -0.423577 0.003700 || N -0.562850 -1.141829 -0.000299 || N 0.607738 -0.459035 -0.000101 || C -0.598950 -2.599402 0.000064 || H -0.096026 -2.990646 0.892705 || H -1.638240 -2.913679 -0.000399 || H -0.095239 -2.991142 -0.891925 || H -3.607449 3.476554 0.005916 || H -5.206071 -1.965374 0.003599 || C 1.730907 -1.089431 -0.000150 || C 3.001265 -0.351965 -0.000022 || C 3.049583 1.055317 -0.000399 || C 4.208830 -1.070581 0.000419 || C 4.275191 1.715793 -0.000326 || H 2.116368 1.608572 -0.000785 || C 5.436717 -0.405325 0.000496 || H 4.184287 -2.157999 0.000718 || C 5.474470 0.990774 0.000136 || H 4.299988 2.802054 -0.000628 || H 6.360664 -0.976632 0.000838 || H 6.427620 1.511643 0.000163 || H 1.810125 -2.179427 -0.000286 ===================================================================== 2a Thermal Free Energy = -770.86962 Coordinates: Atom XYZ C 4.004432 -0.712696 0.000023 || C 1.770716 -0.437571 -0.000021 || C 3.112268 1.354753 0.000017 || N 1.846552 0.892683 0.000165 || N 4.232031 0.611948 0.000059 || N 2.798268 -1.305399 -0.000205 || N 3.265146 2.701295 0.000122 || N 5.091224 -1.524804 -0.000266 || H 2.447992 3.289082 -0.001307 || H 6.011892 -1.118430 0.001459 || N 0.537842 -1.048251 -0.000043 || N -0.627800 -0.368880 -0.000015 || H 4.190505 3.096760 -0.001067 || H 4.965532 -2.523175 0.001467 || C -1.712798 -1.059648 -0.000012 || C -3.034827 -0.429484 0.000037 || C -3.193952 0.970018 0.000098 || C -4.180977 -1.242825 -0.000074 || C -4.468039 1.530607 0.000107 || H -2.309174 1.597855 0.000173 || C -5.457373 -0.676736 -0.000072 || H -4.069789 -2.324665 -0.000169 || C -5.605529 0.711962 0.000034 || H -4.579049 2.611314 0.000166 || H -6.332991 -1.319491 -0.000123 || H -6.597030 1.155302 0.000026 || H -1.687843 -2.158818 -0.000022 || H 0.553585 -2.066155 -0.000157 =====================================================================3a Thermal Free Energy = -1001.848419 Coordinates: Atom XYZ C 3.797617 -0.900674 -0.000747 || C 1.558179 -0.660383 -0.000726 || C 2.467807 -2.711603 0.000321 || N 1.340828 -1.977453 -0.001155 || N 3.727473 -2.241435 0.000049 || N 2.753903 -0.052894 -0.000033 || N 2.314150 -4.059190 0.004068 || N 5.035868 -0.345257 -0.004460 || H 1.385676 -4.447596 -0.007711 || H 5.846460 -0.941395 0.010438 || N 0.458766 0.195681 -0.001462 || N -0.784475 -0.371485 -0.001274 || H 3.126770 -4.652537 -0.009353 || H 5.127529 0.656893 0.008368 || C -1.835435 0.370485 0.000291 || C -3.174385 -0.232493 0.000304 || C -3.369791 -1.627170 -0.000102 || C -4.299548 0.609139 0.000789 || C -4.657782 -2.155556 0.000205 || H -2.499705 -2.275367 -0.000616 || C -5.590399 0.076000 0.001065 || H -4.160072 1.687678 0.000908 || C -5.774304 -1.308328 0.000808 || H -4.796772 -3.233151 -0.000153 || H -6.449222 0.741211 0.001377 || H -6.776782 -1.726521 0.000840 || H -1.790979 1.462620 0.001610 || C 0.646184 1.625972 -0.000325 || C 0.714618 2.315511 1.212539 || C 0.707489 2.317536 -1.212730 || C 0.855050 3.705236 1.211057 || H 0.667639 1.761088 2.144672 || C 0.847804 3.707094 -1.210068 || H 0.654990 1.764134 -2.145188 || C 0.921813 4.402152 0.000925 || H 0.915375 4.241731 2.153460 || H 0.902536 4.245204 -2.151881 || H 1.031471 5.482733 0.001461 =====================================================================4a Thermal Free Energy = -533.603684 Coordinates: Atom XYZ C -3.162671 0.217763 -0.000064 || O -2.789197 1.386531 -0.000060 || N -2.302775 -0.859879 -0.000347 || H -2.705573 -1.784751 -0.000450 || C -4.635883 -0.157437 0.000473 || H -4.821796 -1.235083 -0.001015 || H -5.105866 0.283492 0.884037 || H -5.107223 0.286283 -0.880937 || N -0.930189 -0.918582 -0.000311 || C -0.218840 0.157401 -0.000219 || C 1.248014 0.066109 -0.000049 || C 1.934574 -1.162848 0.000052 || C 1.991508 1.258535 -0.000074 || C 3.326435 -1.190111 0.000179 || H 1.362185 -2.084337 0.000054 || C 3.387530 1.228995 0.000050 || H 1.469066 2.211865 -0.000182 || C 4.059090 0.004502 0.000189 || H 3.846498 -2.143950 0.000285 || H 3.947957 2.159362 0.000047 || H 5.144959 -0.022375 0.000275 || H -0.664424 1.149028 -0.000246 =====================================================================5a Thermal Free Energy = -1107.898499 Coordinates: Atom XYZ C -3.902399 0.278036 -0.000291 || C -1.641643 0.154682 -0.000219 || C -2.668744 2.164926 0.000043 || N -1.503308 1.487294 -0.000013 || N -3.901231 1.622906 0.000006 || N -2.808795 -0.509758 -0.000366 || N -2.589933 3.515115 -0.001241 || N -5.104245 -0.342010 -0.001402 || H -1.689495 3.967227 0.007140 || H -5.952679 0.201649 0.003866 || N -0.490359 -0.627299 -0.000153 || N 0.701467 0.027267 -0.000133 || C -0.555226 -2.087378 0.000006 || H -3.430840 4.070274 0.007041 || H -5.152841 -1.348444 0.003629 || C 1.804287 -0.641822 0.000170 || C 3.104196 0.043722 0.000091 || C 3.225236 1.447561 -0.000852 || C 4.275670 -0.735097 0.000962 || C 4.482923 2.047310 -0.000901 || H 2.327551 2.056607 -0.001574 || C 5.535816 -0.131452 0.000918 || H 4.196679 -1.819350 0.001688 || C 5.644457 1.261941 -0.000012 || H 4.561651 3.130764 -0.001647 || H 6.429332 -0.748870 0.001608 || H 6.622398 1.734194 -0.000062 || H 1.842729 -1.731910 0.000515 || F 0.054557 -2.579788 -1.099174 || F 0.054032 -2.579554 1.099583 || F -1.853822 -2.456361 -0.000257 =====================================================================6a Thermal Free Energy = -863.094806 Coordinates: Atom XYZ C 3.897691 -0.175548 -0.350495 || C 1.732266 -0.294434 0.465019 || C 2.709992 1.768767 0.070650 || N 1.662249 1.041376 0.473896 || N 3.827712 1.160294 -0.341556 || N 2.850010 -0.902919 0.052955 || N 2.639982 3.104591 0.079593 || N 5.015319 -0.784051 -0.762962 || H 1.804492 3.559372 0.387966 || H 5.798574 -0.240365 -1.064583 || N 0.580836 -1.093638 0.908068 || N -0.602726 -0.396384 0.638085 || C 0.568780 -2.375902 0.189503 || H 3.423124 3.648421 -0.222120 || H 5.067559 -1.782650 -0.769720 || C -1.692540 -1.045850 0.385269 || C -2.994416 -0.279059 0.087331 || C -2.998358 1.122298 0.089684 || C -4.175109 -0.982682 -0.186154 || C -4.182996 1.820084 -0.181493 || H -2.096871 1.659464 0.298498 || C -5.359788 -0.284927 -0.457230 || H -4.172061 -2.052667 -0.188001 || C -5.363718 1.116469 -0.454920 || H -4.186009 2.890057 -0.179769 || H -6.261320 -0.822153 -0.665963 || H -6.268222 1.649232 -0.661951 || H -1.689415 -2.115865 0.383162 || N 0.559377 -3.376145 -0.371009 =====================================================================1b-keto Thermal Free Energy = -810.355365 Coordinates: Atom XYZ C 2.978769 -0.104956 0.074733 || C 0.896289 0.761166 -0.006691 || C 1.269175 -1.372501 -0.649358 || N 0.373865 -0.388928 -0.459650 || N 2.587864 -1.298630 -0.403334 || N 2.194768 0.966850 0.280481 || N 0.781903 -2.557655 -1.102139 || N 4.296025 0.027231 0.393213 || H -0.171988 -2.590167 -1.430623 || H 4.931804 -0.689604 0.080986 || N 0.027636 1.814149 0.205130 || N -1.160907 1.884376 -0.575964 || C 0.578409 3.154311 0.414463 || H 1.397114 3.094746 1.128594 || H 0.946734 3.586355 -0.524700 || H -0.217491 3.786989 0.810323 || H 1.436782 -3.267419 -1.388771 || H 4.648233 0.953237 0.577044 || C -3.374186 1.221125 -1.114158 || H -3.569571 0.249170 -1.578591 || H -3.236927 1.980865 -1.885666 || H -4.250893 1.471970 -0.503741 || C -2.145291 1.123501 -0.254258 || C -2.191424 0.195989 0.935296 || H -3.128565 0.385139 1.483255 || H -1.368317 0.418562 1.618455 || C -2.203458 -1.307166 0.622788 || C -1.698052 -2.199173 1.737575 || H -1.948483 -3.240306 1.527784 || H -0.609697 -2.095151 1.811188 || H -2.120588 -1.896166 2.702539 || O -2.638452 -1.764218 -0.419324 =====================================================================1b-enol Thermal Free Energy = -810.345182 Coordinates: Atom XYZ C -3.114301 -0.830514 -0.211803 || C -0.995539 -0.077564 -0.325053 || C -2.546786 1.098375 0.795418 || N -1.260316 1.001144 0.413073 || N -3.523127 0.216813 0.518366 || N -1.865840 -1.029769 -0.679640 || N -2.881121 2.178037 1.545036 || N -4.037026 -1.784159 -0.503284 || H -2.197888 2.906286 1.675985 || H -5.004798 -1.599373 -0.293941 || N 0.350293 -0.264512 -0.700568 || N 1.002433 0.985427 -1.010735 || C 0.609847 -1.278765 -1.742400 || H 1.689002 -1.420202 -1.811190 || H 0.131289 -2.213782 -1.457142 || H 0.216980 -0.950236 -2.711222 || H -3.849226 2.338161 1.770535 || H -3.793645 -2.505074 -1.163085 || C 2.894105 2.368902 -1.211559 || H 3.339240 2.922645 -0.377279 || H 2.145352 2.991303 -1.703014 || H 3.698603 2.148259 -1.923734 || C 2.262009 1.081847 -0.718200 || C 3.191714 0.190277 -0.019459 || H 4.235529 0.439512 -0.183079 || C 2.980996 -0.793078 0.904301 || C 4.110092 -1.496536 1.601463 || H 4.024079 -1.350231 2.684110 || H 4.045955 -2.574911 1.417377 || H 5.083982 -1.133223 1.269325 || O 1.787441 -1.229191 1.323080 || H 1.086137 -0.864146 0.709727 ===================================================================== 1b-enol-ring Thermal Free Energy = -810.357811 Coordinates: Atom XYZ C 3.399972 -0.205749 -0.256979 || C 1.177408 -0.491273 0.022017 || C 2.045363 1.583552 -0.148193 || N 0.944794 0.832509 0.017003 || N 3.302700 1.134389 -0.289894 || N 2.384579 -1.071946 -0.119467 || N 1.870158 2.935583 -0.147535 || N 4.651398 -0.732526 -0.359168 || H 0.930827 3.284638 -0.256930 || H 5.403234 -0.120041 -0.632460 || N 0.101703 -1.329652 0.217458 || N -1.201198 -0.830806 0.004418 || C 0.201361 -2.750980 -0.106791 || H -0.004148 -2.927865 -1.171400 || H 1.204932 -3.098007 0.128381 || H -0.534012 -3.294616 0.490163 || H 2.641925 3.506886 -0.454221 || H 4.740415 -1.724733 -0.508838 || C -1.123735 0.117498 2.303046 || H -0.518897 1.028062 2.233231 || H -0.454341 -0.698675 2.585206 || H -1.883246 0.257336 3.076200 || C -1.767400 -0.153917 0.970090 || C -3.090361 0.378599 0.720121 || H -3.577457 0.925460 1.518021 || C -3.742357 0.251223 -0.478626 || C -5.095517 0.829957 -0.759050 || H -5.033600 1.529368 -1.600504 || H -5.790097 0.034394 -1.051021 || H -5.496303 1.352874 0.111506 || O -3.216379 -0.404611 -1.513439 || H -2.305553 -0.734505 -1.213327 ===================================================================== 2b-keto Thermal Free Energy = -771.081704 Coordinates: Atom XYZ C 2.943310 -1.237580 0.063826 || C 1.071620 0.012250 0.105647 || C 3.067699 0.998577 -0.151503 || N 1.735665 1.159178 -0.046960 || N 3.736490 -0.165748 -0.107327 || N 1.605930 -1.219662 0.171519 || N 3.806188 2.130032 -0.296940 || N 3.554187 -2.450929 0.153456 || H 3.323963 2.998043 -0.465779 || H 4.528151 -2.511322 -0.097074 || N -0.299661 0.031721 0.241196 || N -1.008975 1.166776 -0.006396 || H 4.787458 2.045370 -0.506440 || H 2.977288 -3.275679 0.105086 || C -3.022529 2.449608 -0.066610 || H -3.837176 2.258764 -0.777845 || H -2.345042 3.185882 -0.502589 || H -3.480555 2.873988 0.836541 || C -2.267814 1.188080 0.257161 || C -3.035719 0.046975 0.924519 || H -3.963030 0.442758 1.348691 || H -2.425786 -0.367500 1.737044 || C -3.336880 -1.088610 -0.054375 || C -4.711008 -1.137566 -0.682065 || H -4.955479 -0.173328 -1.143151 || H -4.756139 -1.930847 -1.429557 || H -5.465286 -1.318366 0.093831 || O -2.474264 -1.912017 -0.322718 || H -0.755099 -0.881614 0.243556 =====================================================================2b-enol Thermal Free Energy = -771.067189 Coordinates: Atom XYZ C -2.882112 -1.140474 -0.455520 || C -0.978719 0.026630 -0.180305 || C -2.922067 0.888369 0.520746 || N -1.586494 1.046834 0.416246 || N -3.628053 -0.179029 0.112521 || N -1.551211 -1.092575 -0.648497 || N -3.608602 1.902438 1.098781 || N -3.525312 -2.264284 -0.864854 || H -3.110034 2.723305 1.400872 || H -4.532389 -2.273642 -0.861364 || N 0.410730 0.044737 -0.298860 || N 1.052109 1.283809 -0.423202 || H -4.608033 1.835573 1.196613 || H -3.016011 -2.943362 -1.406759 || C 3.011645 2.566795 -0.807271 || H 3.744966 2.805547 -0.028497 || H 2.264466 3.360594 -0.859383 || H 3.552781 2.526907 -1.760994 || C 2.342560 1.241294 -0.527229 || C 3.234595 0.077620 -0.427030 || H 4.143081 0.140757 -1.019002 || C 3.175858 -0.962447 0.450386 || C 4.252976 -2.001760 0.563909 || H 4.658246 -2.006535 1.582063 || H 3.833941 -2.997394 0.379876 || H 5.065886 -1.819508 -0.141081 || O 2.191442 -1.171945 1.349267 || H 1.385942 -0.665657 1.093873 || H 0.735054 -0.680689 -0.941407 =====================================================================2b-enol-ring Thermal Free Energy = -771.081236 Coordinates: Atom XYZ C -3.475053 -0.509452 -0.001866 || C -1.225387 -0.473811 -0.002916 || C -2.370663 1.454099 -0.003879 || N -1.161803 0.860158 -0.005325 || N -3.561809 0.832327 0.002057 || N -2.340831 -1.227441 -0.000865 || N -2.380655 2.809965 -0.020201 || N -4.646251 -1.201391 -0.028773 || H -1.507642 3.305207 0.062439 || H -5.503150 -0.694678 0.125075 || N -0.059556 -1.193395 0.000456 || N 1.155795 -0.583342 0.000298 || H -3.257764 3.296295 0.066243 || H -4.619569 -2.196307 0.125734 || C 2.240601 -2.811577 -0.001530 || H 3.259087 -3.203154 -0.001544 || H 1.729663 -3.208252 -0.888465 || H 1.729121 -3.209579 0.884511 || C 2.245211 -1.299513 -0.000314 || C 3.509576 -0.588687 0.000452 || H 4.419562 -1.176366 -0.000424 || C 3.621685 0.774612 0.001893 || C 4.930602 1.503742 0.002444 || H 5.000279 2.151337 -0.879141 || H 5.000032 2.150712 0.884510 || H 5.774459 0.810737 0.002311 || O 2.563258 1.595669 0.002780 || H 1.734591 1.035820 0.000736 || H -0.158396 -2.201760 -0.003456 =====================================================================2b-ring Thermal Free Energy = -694.675466 Coordinates: Atom XYZ C -2.210751 -1.379897 0.053798 || C -0.393567 -0.067866 -0.001336 || C -2.445987 0.850853 -0.074558 || N -1.113417 1.055367 -0.080045 || N -3.058961 -0.338985 -0.015698 || N -0.866270 -1.307946 0.071814 || N -3.235588 1.956082 -0.117007 || N -2.751311 -2.619723 0.107605 || H -2.809395 2.847327 -0.312655 || H -3.751607 -2.726491 0.141519 || N 1.004920 0.082915 0.002679 || N 1.794577 -1.039719 -0.070379 || H -4.225427 1.833353 -0.258849 || H -2.140492 -3.415699 0.194487 || C 4.190055 -1.552275 -0.119777 || H 4.816611 -1.351713 -0.996436 || H 3.818905 -2.577661 -0.184376 || H 4.829525 -1.467813 0.766445 || C 3.039058 -0.596754 -0.048387 || C 3.076408 0.825346 0.044208 || H 3.948127 1.463554 0.087278 || C 1.767943 1.245500 0.074244 || C 1.259024 2.648560 0.179745 || H 0.683520 2.939585 -0.702680 || H 0.601797 2.780720 1.043220 || H 2.117688 3.318108 0.281636 =====================================================================3b-keto Thermal Free Energy = -1002.056637 Coordinates: Atom XYZ C -2.701451 -1.822461 0.538632 || C -0.872467 -0.736086 -0.206757 || C -1.031666 -2.974817 -0.426228 || N -0.289865 -1.872239 -0.627266 || N -2.241169 -3.025621 0.150972 || N -2.076302 -0.646567 0.380261 || N -0.486771 -4.161466 -0.823382 || N -3.909984 -1.797503 1.163849 || H 0.291475 -4.122583 -1.463093 || H -4.475839 -2.630791 1.134865 || N -0.157104 0.438778 -0.367846 || N 0.876676 0.461908 -1.357819 || H -1.101150 -4.960218 -0.862194 || H -4.353777 -0.902397 1.296841 || C 3.093397 0.010161 -2.056162 || H 3.938747 0.628270 -1.741540 || H 2.688514 0.387805 -2.996360 || H 3.464250 -1.010881 -2.211835 || C 2.024496 0.013904 -0.998054 || C 2.362263 -0.551969 0.362157 || H 2.439752 -1.644228 0.284138 || H 1.530809 -0.368902 1.052986 || C 3.616751 0.009401 1.028649 || C 4.167623 -0.807380 2.182038 || H 4.636927 -1.718804 1.790323 || H 4.913462 -0.226087 2.726320 || H 3.368020 -1.126215 2.859836 || O 4.131203 1.058417 0.683856 || C -0.779482 1.723570 -0.186974 || C -0.988269 2.568130 -1.283026 || C -1.132547 2.144239 1.098978 || C -1.560664 3.826908 -1.087046 || H -0.691439 2.239300 -2.271779 || C -1.713271 3.399468 1.284824 || H -0.963791 1.484133 1.942321 || C -1.928498 4.246743 0.193920 || H -1.720104 4.479119 -1.941037 || H -1.988683 3.718463 2.286026 || H -2.372461 5.226788 0.342246 =====================================================================3b-enol Thermal Free Energy = -1002.042367 Coordinates: Atom XYZ C -3.194972 0.908374 -0.418795 || C -1.282527 -0.139060 0.126139 || C -3.216436 -1.279017 0.102117 || N -1.884402 -1.316372 0.296933 || N -3.932709 -0.200509 -0.256989 || N -1.865058 1.008068 -0.229017 || N -3.889485 -2.445360 0.265817 || N -3.840447 2.035094 -0.817998 || H -3.397238 -3.237531 0.646059 || H -4.847763 2.038345 -0.821133 || N 0.125677 -0.135871 0.269267 || N 0.563294 -1.023882 1.324664 || H -4.895809 -2.438250 0.231721 || H -3.335021 2.906531 -0.800622 || C 2.165396 -2.390758 2.372374 || H 2.349962 -3.439684 2.115646 || H 1.414220 -2.334926 3.161483 || H 3.108695 -1.975186 2.748057 || C 1.704829 -1.616006 1.154022 || C 2.631761 -1.667379 0.022264 || H 3.648177 -1.932177 0.296903 || C 2.393448 -1.610940 -1.317950 || C 3.462794 -1.844532 -2.344582 || H 3.176758 -2.677569 -2.996594 || H 3.566864 -0.958045 -2.980467 || H 4.426074 -2.067372 -1.882934 || O 1.197706 -1.383254 -1.883875 || H 0.590356 -1.017345 -1.190687 || C 0.787627 1.160335 0.290614 || C 1.113643 1.785960 -0.914138 || C 1.102479 1.771081 1.508546 || C 1.749228 3.029556 -0.900468 || H 0.863868 1.306004 -1.854120 || C 1.746795 3.009631 1.515416 || H 0.843774 1.274149 2.436870 || C 2.070707 3.644026 0.312523 || H 1.998344 3.513414 -1.840546 || H 1.989364 3.481771 2.463257 || H 2.570995 4.608093 0.320873 =====================================================================3b-enol-ring Thermal Free Energy = -1002.056892 Coordinates: Atom XYZ C -3.318234 -1.076189 -0.232200 || C -1.138509 -0.599627 0.076470 || C -1.842991 -2.737515 0.104048 || N -0.806501 -1.889846 0.222281 || N -3.124200 -2.400575 -0.120052 || N -2.372495 -0.126529 -0.156063 || N -1.568439 -4.061399 0.251116 || N -4.598711 -0.653341 -0.427435 || H -0.602367 -4.347871 0.252572 || H -5.288602 -1.344041 -0.677974 || N -0.109332 0.321973 0.197185 || N 1.192999 -0.196020 0.004848 || H -2.286771 -4.727518 0.016237 || H -4.738075 0.304163 -0.709817 || C 1.774637 0.830771 2.193770 || H 2.546453 0.657449 2.946478 || H 0.801587 0.534722 2.594497 || H 1.728146 1.906200 1.987634 || C 2.078268 0.061197 0.934165 || C 3.421888 -0.426662 0.717546 || H 4.173786 -0.201485 1.463576 || C 3.785430 -1.169322 -0.377551 || C 5.174780 -1.676504 -0.616205 || H 5.164818 -2.769269 -0.696099 || H 5.554962 -1.286918 -1.567344 || H 5.853096 -1.382251 0.186991 || O 2.920325 -1.506961 -1.331773 || H 2.020861 -1.116583 -1.062935 || C -0.292845 1.723307 -0.042882 || C 0.485894 2.375304 -1.007897 || C -1.211927 2.458137 0.718292 || C 0.339060 3.749333 -1.212205 || H 1.201554 1.806493 -1.590975 || C -1.360288 3.827584 0.499042 || H -1.811147 1.953027 1.466178 || C -0.585682 4.481849 -0.464268 || H 0.946707 4.243529 -1.964942 || H -2.078213 4.386646 1.092520 || H -0.699541 5.549588 -0.626312 =====================================================================4b-keto Thermal Free Energy = -533.818243 Coordinates: Atom XYZ C -2.904237 -0.465527 0.106716 || O -2.952671 -1.672054 -0.050308 || N -1.747488 0.285116 -0.051819 || H -1.787028 1.283423 0.122015 || C -4.123806 0.358120 0.490599 || H -3.931291 1.431988 0.574610 || H -4.903669 0.194578 -0.258120 || H -4.503262 -0.009710 1.448126 || N -0.558296 -0.317845 -0.345409 || C 0.476906 1.938841 -0.457109 || H -0.284926 2.366752 -1.122598 || H 1.446867 2.341899 -0.751673 || H 0.285856 2.291980 0.563907 || C 0.473133 0.429510 -0.521994 || C 1.757289 -0.301729 -0.816766 || H 2.213014 0.074667 -1.746617 || H 1.536889 -1.361706 -0.984362 || C 2.820047 -0.176544 0.278538 || C 4.018463 -1.095204 0.148104 || H 4.406625 -1.100248 -0.876434 || H 4.799539 -0.790702 0.846571 || H 3.710694 -2.122572 0.379465 || O 2.708222 0.610049 1.202456 ===================================================================== 4b-enol Thermal Free Energy = -533.800709 Coordinates: Atom XYZ C -2.409813 -0.210939 0.000690 || O -3.107579 0.537160 0.656932 || N -1.039946 -0.004503 -0.196861 || H -0.598563 -0.547636 -0.939759 || C -2.937413 -1.479652 -0.649104 || H -2.152541 -2.191686 -0.921412 || H -3.638178 -1.958847 0.037321 || H -3.490928 -1.205590 -1.554020 || N -0.511018 1.260787 0.035440 || C 1.295469 2.803978 -0.026025 || H 1.761884 3.114076 -0.969626 || H 2.065113 2.868063 0.751571 || H 0.481828 3.492387 0.208596 || C 0.764329 1.395608 -0.141603 || C 1.751463 0.350289 -0.461733 || H 2.568592 0.661872 -1.106064 || C 1.881985 -0.879700 0.102850 || C 3.027529 -1.805342 -0.181672 || H 3.718546 -1.375197 -0.908339 || H 3.571830 -2.019062 0.745021 || H 2.654536 -2.762112 -0.563872 || O 1.039847 -1.414580 1.019502 || H 0.215183 -0.896351 1.078649 =====================================================================4b-enol-ring Thermal Free Energy = -533.815988 Coordinates: Atom XYZ C -2.525918 -0.607985 -0.000004 || O -2.193693 -1.783275 0.001429 || N -1.614335 0.430451 0.000005 || H -1.945092 1.387727 -0.003377 || C -3.979072 -0.165489 -0.000887 || H -4.113850 0.920580 -0.004498 || H -4.471723 -0.587026 -0.881508 || H -4.471049 -0.580887 0.883068 || N -0.273735 0.164023 -0.000252 || C 0.176917 2.603598 0.000730 || H -0.418844 2.852538 -0.887049 || H 1.054601 3.251805 0.001623 || H -0.419919 2.851124 0.888173 || C 0.584302 1.145986 0.000146 || C 1.991424 0.805147 -0.000120 || H 2.709498 1.615935 -0.000137 || C 2.467329 -0.479306 -0.000219 || C 3.925172 -0.824878 -0.000257 || H 4.165987 -1.429417 0.881529 || H 4.165807 -1.430130 -0.881562 || H 4.549617 0.070733 -0.000601 || O 1.674588 -1.554106 -0.000237 || H 0.723366 -1.247699 0.000193 =====================================================================4b-ring Thermal Free Energy = -457.410227 Coordinates: Atom XYZ C -1.657507 -0.580749 -0.000079 || O -2.595871 0.196242 -0.000241 || N -0.331359 -0.096945 -0.000086 || C -1.808858 -2.081742 0.000184 || H -1.323862 -2.518825 0.877060 || H -2.874870 -2.309015 0.000150 || H -1.323759 -2.519107 -0.876512 || N 0.721309 -0.985813 0.000052 || C 3.171510 -0.860715 -0.000175 || H 3.744208 -0.556058 0.883043 || H 3.744177 -0.555372 -0.883176 || H 3.085419 -1.949622 -0.000584 || C 1.810444 -0.237059 0.000133 || C 1.477825 1.152584 0.000132 || H 2.159790 1.991521 0.000160 || C 0.106367 1.223874 0.000068 || C -0.786883 2.421790 0.000058 || H -1.440917 2.437209 0.876448 || H -0.169206 3.323664 -0.000097 || H -1.441052 2.437075 -0.876250 =====================================================================5b-keto Thermal Free Energy = -1108.116774 Coordinates: Atom XYZ C -2.441773 1.678124 0.091948 || C -0.804481 0.138085 -0.171241 || C -0.422381 2.305124 -0.695758 || N 0.068278 1.053784 -0.626829 || N -1.666076 2.686047 -0.349094 || N -2.078374 0.386979 0.192237 || N 0.423501 3.272487 -1.129475 || N -3.700295 1.997997 0.492995 || H 1.311532 3.002078 -1.523871 || H -4.064435 2.907221 0.250494 || N -0.358765 -1.156534 -0.037557 || N 0.752319 -1.589560 -0.819996 || C -1.318466 -2.245721 0.149651 || H 0.056141 4.188287 -1.337581 || H -4.358253 1.249249 0.649505 || C 3.086093 -1.810087 -1.205798 || H 3.696777 -0.963312 -1.533787 || H 2.730432 -2.367509 -2.074369 || H 3.729849 -2.455493 -0.596523 || C 1.931155 -1.313211 -0.383339 || C 2.238413 -0.587191 0.902298 || H 2.995038 -1.164212 1.455174 || H 1.348920 -0.538663 1.533401 || C 2.836304 0.817277 0.755812 || C 2.618309 1.733914 1.935506 || H 3.224469 2.635575 1.835237 || H 1.558227 2.007844 1.985501 || H 2.860185 1.218449 2.871444 || O 3.488460 1.159162 -0.219625 || F -0.644859 -3.325550 0.599900 || F -2.239901 -1.874022 1.063597 || F -1.939652 -2.561437 -1.006615 =====================================================================5b-enol Thermal Free Energy = -1108.103522 Coordinates: Atom XYZ C -3.202935 -0.615411 0.349333 || C -1.115862 0.102266 -0.122821 || C -2.772504 1.596255 0.201813 || N -1.464840 1.390662 -0.066454 || N -3.687461 0.635387 0.424769 || N -1.924016 -0.946148 0.063372 || N -3.189093 2.880643 0.274232 || N -4.059913 -1.634367 0.591348 || H -2.559124 3.621779 0.008947 || H -5.046938 -1.441208 0.666684 || N 0.252164 -0.172676 -0.322845 || N 0.883563 0.781038 -1.202716 || C 0.604440 -1.562642 -0.688162 || H -4.172547 3.080400 0.371932 || H -3.760428 -2.580542 0.412022 || C 2.762066 1.942848 -2.032345 || H 3.170897 2.854655 -1.583781 || H 2.030763 2.210065 -2.796483 || H 3.595655 1.413941 -2.508868 || C 2.130903 1.064631 -0.970774 || C 3.045861 0.688431 0.108108 || H 4.090637 0.852454 -0.134837 || C 2.816531 0.313562 1.400641 || C 3.925505 0.105706 2.389053 || H 3.794784 0.780194 3.242897 || H 3.890090 -0.918448 2.777435 || H 4.904638 0.284593 1.943170 || O 1.605278 0.119043 1.948661 || H 0.932605 0.066995 1.208725 || F 0.139182 -1.869115 -1.917840 || F 0.071786 -2.409954 0.217842 || F 1.950131 -1.669029 -0.670907 =====================================================================5b-enol-ring Thermal Free Energy = -1108.12025 Coordinates: Atom XYZ C -3.372948 -0.383557 -0.200689 || C -1.144493 -0.054623 0.026539 || C -1.972319 -2.151450 -0.154855 || N -0.883547 -1.374636 -0.014650 || N -3.244662 -1.723046 -0.250397 || N -2.369704 0.500961 -0.073390 || N -1.770668 -3.495773 -0.174034 || N -4.636041 0.117057 -0.259374 || H -0.828378 -3.835693 -0.295076 || H -5.380521 -0.498182 -0.551688 || N -0.086150 0.799452 0.213776 || N 1.224594 0.319543 0.000008 || C -0.202959 2.231245 -0.057993 || H -2.530859 -4.090369 -0.468426 || H -4.751124 1.106952 -0.417527 || C 1.210243 -0.482019 2.355330 || H 0.630670 -1.412048 2.351375 || H 0.525762 0.332381 2.602310 || H 1.983883 -0.562070 3.121837 || C 1.827619 -0.275118 0.999458 || C 3.162360 -0.782471 0.760586 || H 3.678096 -1.264609 1.581549 || C 3.795226 -0.703214 -0.452574 || C 5.162154 -1.249665 -0.721836 || H 5.115958 -1.994053 -1.524862 || H 5.827923 -0.447693 -1.060106 || H 5.588379 -1.713779 0.169018 || O 3.223796 -0.119885 -1.513895 || H 2.306057 0.198555 -1.207044 || F 0.068600 2.499894 -1.352823 || F 0.680286 2.890217 0.721837 || F -1.458027 2.636558 0.230146 ===================================================================== 6b-keto Thermal Free Energy = -863.304174 Coordinates: Atom XYZ C 2.939900 -0.406701 0.117738 || C 0.901813 0.546532 -0.125695 || C 1.222179 -1.616464 -0.705342 || N 0.362555 -0.585130 -0.611817 || N 2.521759 -1.595725 -0.355031 || N 2.188475 0.701618 0.244865 || N 0.724639 -2.789262 -1.170549 || N 4.234219 -0.324768 0.524014 || H -0.202459 -2.801788 -1.567538 || H 4.866506 -1.066784 0.263785 || N 0.071083 1.631400 0.034051 || N -1.118011 1.713024 -0.749290 || H 1.361971 -3.537390 -1.396518 || H 4.622806 0.588618 0.704991 || C -3.401743 1.198277 -1.153742 || H -3.714218 0.211152 -1.507979 || H -3.237535 1.861430 -2.005150 || H -4.217279 1.592576 -0.535992 || C -2.151026 1.068827 -0.331457 || C -2.217202 0.250177 0.933378 || H -3.118227 0.545541 1.491966 || H -1.359075 0.467616 1.572269 || C -2.342477 -1.266799 0.747495 || C -1.849859 -2.098417 1.907306 || H -2.141295 -3.142063 1.779459 || H -0.757547 -2.026260 1.961695 || H -2.243796 -1.709443 2.852664 || O -2.851686 -1.771204 -0.242431 || C 0.641343 2.967670 0.257851 || N 1.086146 4.009960 0.432414 ===================================================================== 6b-enol Thermal Free Energy = -863.289082 Coordinates: Atom XYZ C 3.169360 -0.543816 -0.341330 || C 0.911629 -0.198976 0.085939 || C 2.331416 1.615951 -0.214971 || N 1.102941 1.127617 0.006118 || N 3.372356 0.776161 -0.398255 || N 1.944527 -1.025391 -0.091997 || N 2.548505 2.936647 -0.252357 || N 4.188817 -1.387379 -0.537265 || H 1.788210 3.574836 -0.113952 || H 5.100612 -1.041508 -0.732263 || N -0.420624 -0.758479 0.405639 || N -1.059050 0.042285 1.349948 || C -0.265407 -2.124476 0.964854 || H 3.470673 3.289755 -0.400908 || H 4.032117 -2.377515 -0.482677 || C -2.763042 1.442011 2.373485 || H -3.423709 2.210595 2.020418 || H -1.931836 1.898941 2.887550 || H -3.288638 0.800443 3.044345 || C -2.238552 0.622194 1.172833 || C -3.166796 0.575170 -0.110166 || H -4.089045 1.126627 -0.054880 || C -2.928648 -0.087103 -1.287130 || C -3.983742 -0.011074 -2.418475 || H -3.743961 0.798066 -3.082414 || H -3.990674 -0.934809 -2.962703 || H -4.945892 0.148914 -1.997014 || O -1.853208 -0.771505 -1.482736 || H -1.267970 -0.793069 -0.771571 || N -0.146262 -3.178391 1.397841 =====================================================================6b-enol-ring Thermal Free Energy = -863.306902 Coordinates: Atom XYZ C -3.414457 0.027993 -0.240989 || C -1.117197 0.306585 -0.125623 || C -2.035167 -1.816221 0.013494 || N -0.963424 -1.015755 0.005578 || N -3.260684 -1.294347 -0.109788 || N -2.342714 0.828458 -0.248906 || N -1.881394 -3.138560 0.144693 || N -4.639973 0.549867 -0.364268 || H -0.965257 -3.528688 0.236855 || H -5.441157 -0.048523 -0.358349 || N -0.045454 1.107050 -0.133543 || N 1.237138 0.560871 -0.004522 || C -0.214436 2.560170 -0.277724 || H -2.682577 -3.736950 0.150612 || H -4.754927 1.538384 -0.462347 || C 1.271816 0.511799 2.477942 || H 0.743129 -0.364140 2.791183 || H 0.600742 1.344931 2.456715 || H 2.067870 0.712422 3.164199 || C 1.852854 0.284663 1.069963 || C 3.280971 -0.317675 0.793828 || H 3.915651 -0.598333 1.608267 || C 3.714644 -0.483358 -0.534844 || C 5.103408 -1.068426 -0.852065 || H 5.030930 -2.132473 -0.938384 || H 5.460692 -0.659314 -1.773952 || H 5.783523 -0.819999 -0.064266 || O 2.892452 -0.121060 -1.497400 || H 2.146406 0.189663 -1.068653 || N -0.346246 3.693603 -0.390185 ===================================================================== 1c-keto Thermal Free Energy = -1299.806226 Coordinates: Atom XYZ C -5.117915 -0.725232 0.47205 || C -2.956323 -0.189424 0.114046 || C -3.702619 -2.25231 -0.36932 || N -2.661398 -1.400969 -0.359763 || N -4.957439 -1.979562 0.02758 || N -4.158796 0.217584 0.540531 || N -3.464968 -3.499447 -0.848997 || N -6.353673 -0.375056 0.913487 || H -2.513085 -3.769087 -1.037649 || H -7.119872 -1.009269 0.754228 || N -1.933518 0.775448 0.145975 || N -0.713374 0.307483 -0.162057 || C -2.20125 2.109186 0.704244 || H -2.266266 2.866649 -0.078788 || H -3.148297 2.059496 1.233714 || H -1.400876 2.363761 1.399615 || H -4.182708 -4.200185 -0.759349 || H -6.537278 0.59285 1.12256 || C 0.562711 2.46212 -0.611955 || C 0.365805 0.958284 -0.417527 || C 1.579654 0.089661 -0.681435 || H 2.057186 0.350389 -1.633078 || H 1.217443 -0.939772 -0.768498 || C 2.628473 0.152648 0.432225 || O 2.441263 0.844489 1.422749 || C 3.878325 -0.661606 0.284038 || C 4.121759 -1.486321 -0.82678 || C 4.839036 -0.592251 1.307585 || C 5.302758 -2.226367 -0.911639 || H 3.395992 -1.559166 -1.629836 || C 6.017293 -1.32977 1.221377 || H 4.638946 0.048345 2.159998 || C 6.251734 -2.148969 0.110995 || H 5.481166 -2.861254 -1.774407 || H 6.753922 -1.268203 2.017048 || H 7.170581 -2.724422 0.043585 || F 1.753869 2.705314 -1.214681 || F 0.54961 3.205043 0.51881 || F -0.391416 2.980499 -1.437001 =====================================================================1c-enol Thermal Free Energy = -1299.804499 Coordinates: Atom XYZ C -4.269193 -1.642664 -0.563102 || C -2.402477 -0.41396 -0.326008 || C -3.954179 -0.409572 1.293684 || N -2.751201 0.033446 0.877132 || N -4.758013 -1.251228 0.621645 || N -3.097435 -1.245317 -1.104719 || N -4.376183 0.021868 2.505372 || N -5.01023 -2.519389 -1.285359 || H -3.838649 0.72594 2.98505 || H -5.941349 -2.742328 -0.972558 || N -1.121257 -0.021532 -0.787848 || N -0.818498 1.324843 -0.411921 || C -0.829526 -0.273036 -2.21775 || H 0.222289 -0.04786 -2.394692 || H -1.024859 -1.321136 -2.434808 || H -1.458154 0.355382 -2.857105 || H -5.301828 -0.219152 2.819987 || H -4.727377 -2.735735 -2.22735 || C 0.645232 3.113261 0.01012 || C 0.428723 1.612536 -0.233843 || C 1.666307 0.85552 -0.205951 || H 2.558256 1.463587 -0.277094 || C 1.868353 -0.475746 0.059179 || O 0.890552 -1.352146 0.313502 || C 3.222564 -1.073803 0.148092 || C 3.395019 -2.280091 0.850255 || C 4.344759 -0.476699 -0.454193 || C 4.658525 -2.860017 0.96439 || H 2.533568 -2.75154 1.308679 || C 5.604983 -1.061617 -0.342595 || H 4.234292 0.433973 -1.03336 || C 5.768273 -2.253302 0.370746 || H 4.775226 -3.787009 1.518069 || H 6.458845 -0.590635 -0.820539 || H 6.751335 -2.706802 0.457224 || F -0.474168 3.8435 -0.029433 || F 1.496033 3.622638 -0.927256 || F 1.230368 3.325924 1.217297 || H 0.009447 -0.951771 0.056744 =====================================================================1c-enol-ring Thermal Free Energy = -1299.808196 Coordinates: Atom XYZ C 4.679557 -1.02923 0.230978 || C 2.590249 -0.214124 0.443039 || C 3.034878 -1.790991 -1.100046 || N 2.111148 -0.993209 -0.535981 || N 4.33648 -1.851368 -0.774057 || N 3.857413 -0.192773 0.886816 || N 2.60426 -2.627731 -2.080637 || N 5.976693 -1.063991 0.639635 || H 1.675276 -2.497185 -2.447662 || H 6.641526 -1.566199 0.073358 || N 1.710605 0.685643 1.022702 || N 0.335918 0.383074 0.849976 || C 1.99491 1.23162 2.351916 || H 1.728655 0.515136 3.140922 || H 3.058205 1.453969 2.410292 || H 1.416374 2.147281 2.483169 || H 3.290751 -3.131933 -2.618308 || H 6.299298 -0.348905 1.271456 || C 0.263034 2.324408 -0.710429 || C -0.35941 1.132932 0.041175 || C -1.748614 0.862796 -0.172007 || H -2.294253 1.493546 -0.854599 || C -2.386125 -0.20399 0.43494 || O -1.735046 -1.029689 1.245599 || C -3.812734 -0.535873 0.23332 || C -4.286969 -1.798879 0.631072 || C -4.715674 0.377432 -0.341006 || C -5.625149 -2.143545 0.443337 || H -3.596231 -2.502514 1.080889 || C -6.052924 0.030864 -0.52323 || H -4.384011 1.368938 -0.629621 || C -6.512403 -1.231866 -0.134923 || H -5.975124 -3.124775 0.750014 || H -6.73855 0.74936 -0.962353 || H -7.555197 -1.499668 -0.277777 || F 0.751421 3.246583 0.152308 || F -0.657943 2.963503 -1.475084 || F 1.259523 1.951212 -1.532714 || H -0.766738 -0.718049 1.286849 =====================================================================2c-keto Thermal Free Energy = -1260.537975 Coordinates: Atom XYZ C -5.231096 -0.24172 0.394907 || C -3.026439 -0.159528 -0.032432 || C -4.109601 -2.110421 -0.174527 || N -2.934413 -1.459258 -0.29504 || N -5.28791 -1.56444 0.167414 || N -4.12625 0.522596 0.315108 || N -4.095061 -3.440046 -0.437027 || N -6.389886 0.382531 0.721955 || H -3.210163 -3.893972 -0.595495 || H -7.210897 -0.174176 0.895345 || N -1.894978 0.637376 -0.113976 || N -0.69215 0.125731 -0.396511 || H -4.925808 -3.983018 -0.267162 || H -6.360882 1.34821 1.006114 || C 0.342894 2.371104 -0.334046 || C 0.359286 0.859676 -0.485026 || C 1.664919 0.180088 -0.801348 || H 2.18973 0.6931 -1.616999 || H 1.429238 -0.829615 -1.15341 || C 2.60307 0.080115 0.409571 || O 2.254477 0.512886 1.497578 || C 3.940644 -0.567586 0.223792 || C 4.365052 -1.096149 -1.006718 || C 4.797998 -0.646998 1.33483 || C 5.62283 -1.690904 -1.123445 || H 3.72194 -1.050609 -1.879317 || C 6.052854 -1.239311 1.216805 || H 4.457783 -0.236306 2.279589 || C 6.468117 -1.762507 -0.013242 || H 5.941508 -2.096835 -2.078865 || H 6.708662 -1.294613 2.080668 || H 7.447043 -2.224163 -0.10538 || F -0.378165 2.95403 -1.33852 || F 1.578958 2.905524 -0.381657 || F -0.238856 2.777967 0.824756 || H -2.040031 1.614638 0.124903 =====================================================================2c-enol Thermal Free Energy = -1260.528726 Coordinates: Atom XYZ C -3.890815 -2.116284 -0.64489 || C -2.430031 -0.49073 -0.130169 || C -4.552252 -0.32262 0.549068 || N -3.318901 0.22903 0.539442 || N -4.898828 -1.489775 -0.017405 || N -2.626402 -1.659516 -0.750082 || N -5.516699 0.365796 1.201021 || N -4.163089 -3.311643 -1.221324 || H -5.297302 1.26998 1.586725 || H -5.11385 -3.642689 -1.239832 || N -1.101002 -0.049143 -0.176504 || N -0.843692 1.295866 -0.0677 || H -6.462159 0.019972 1.198802 || H -3.451236 -3.768203 -1.767737 || C 0.602156 3.165082 -0.181724 || C 0.391225 1.655905 -0.188136 || C 1.607166 0.864187 -0.329297 || H 2.401719 1.332658 -0.896209 || C 1.920913 -0.294207 0.326086 || O 1.111134 -0.911188 1.215763 || C 3.229848 -0.974539 0.187277 || C 3.658512 -1.864442 1.18833 || C 4.063165 -0.757234 -0.924981 || C 4.895383 -2.50192 1.087415 || H 3.019889 -2.045869 2.044751 || C 5.297169 -1.397434 -1.023224 || H 3.739933 -0.105489 -1.729847 || C 5.720462 -2.270091 -0.015716 || H 5.214067 -3.180351 1.873313 || H 5.924215 -1.222324 -1.892375 || H 6.681923 -2.768955 -0.09432 || F -0.533809 3.872305 -0.148035 || F 1.29034 3.548479 -1.296447 || F 1.355669 3.547891 0.882681 || H 0.192304 -0.583135 1.151621 || H -0.54548 -0.572506 -0.857158 =====================================================================2c-enol-ring Thermal Free Energy = -1260.535833 Coordinates: Atom XYZ C 4.949468 -0.647671 -0.020035 || C 2.767828 -0.116716 -0.003463 || C 3.383652 -2.269421 -0.052612 || N 2.363558 -1.386431 -0.029479 || N 4.691763 -1.96665 -0.051713 || N 4.029587 0.334496 0.003476 || N 3.050113 -3.581622 -0.070592 || N 6.251451 -0.272199 -0.002217 || H 2.079584 -3.841269 -0.139424 || H 6.967619 -0.97506 -0.082917 || N 1.813895 0.879687 0.017739 || N 0.506256 0.570491 0.012902 || H 3.77589 -4.274387 -0.152958 || H 6.484007 0.706352 -0.044371 || C -0.158769 2.947423 0.059999 || C -0.452198 1.452827 0.028017 || C -1.825492 1.017566 0.017695 || H -2.590848 1.776446 0.06687 || C -2.198003 -0.305023 -0.01929 || O -1.301553 -1.302369 -0.032077 || C -3.603309 -0.764341 -0.024284 || C -3.893709 -2.099318 0.310694 || C -4.668023 0.093119 -0.358128 || C -5.211637 -2.556181 0.329869 || H -3.078106 -2.767841 0.560258 || C -5.983133 -0.367254 -0.340109 || H -4.471783 1.117661 -0.656156 || C -6.261999 -1.693264 0.007224 || H -5.417575 -3.588466 0.597758 || H -6.791095 0.307725 -0.606837 || H -7.287678 -2.050193 0.019389 || F 0.577819 3.284314 1.154557 || F -1.269301 3.707384 0.077361 || F 0.575038 3.330047 -1.0217 || H -0.384073 -0.916203 -0.008107 || H 2.160055 1.8336 0.036879 =====================================================================2c-ring Thermal Free Energy = -1184.133250 Coordinates: Atom XYZ C -1.860320 -3.019213 -0.438475 || C -0.754707 -1.138915 0.047462 || C -2.812273 -1.452155 0.872014 || N -1.724327 -0.649990 0.809715 || N -2.931016 -2.650851 0.282565 || N -0.737864 -2.284948 -0.614497 || N -3.859331 -0.999996 1.598014 || N -1.905832 -4.214746 -1.067817 || H -3.772889 -0.128545 2.095529 || H -2.687825 -4.828650 -0.906894 || N 0.417956 -0.334316 -0.055728 || N 1.623760 -0.950331 -0.018253 || H -4.661942 -1.592840 1.733358 || H -1.079137 -4.549448 -1.536706 || C 3.966590 -0.253692 0.111130 || C 2.501397 0.041028 0.010396 || C 1.882239 1.311675 -0.008020 || H 2.352218 2.282196 -0.047956 || C 0.525924 1.046060 -0.052915 || C -0.587312 2.002050 -0.199387 || C -1.545622 1.860692 -1.216646 || C -0.652485 3.120555 0.645765 || C -2.553599 2.811297 -1.374124 || H -1.492609 1.013193 -1.893617 || C -1.660813 4.072885 0.484215 || H 0.079841 3.232203 1.439718 || C -2.616006 3.919918 -0.523812 || H -3.285769 2.691320 -2.167353 || H -1.700907 4.931357 1.148395 || H -3.400003 4.660808 -0.650337 || F 4.369470 -0.394442 1.403051 || F 4.695323 0.769116 -0.409805 || F 4.320487 -1.380058 -0.537441 ===================================================================== 3c-keto Thermal Free Energy = -1491.502394 Coordinates: Atom XYZ C -4.591359 1.692348 -0.598267 || C -2.518765 1.05208 -0.004602 || C -3.125273 3.204608 0.186117 || N -2.161648 2.282069 0.36889 || N -4.362556 2.977283 -0.285684 || N -3.706359 0.684022 -0.494452 || N -2.819401 4.480675 0.527797 || N -5.831336 1.37273 -1.052333 || H -1.886102 4.695981 0.837186 || H -6.465763 2.119131 -1.286922 || N -1.576 0.024494 0.170054 || N -0.282597 0.466047 0.267215 || H -3.494719 5.210574 0.372087 || H -5.979333 0.450232 -1.429416 || C 0.658583 -1.539223 1.499162 || C 0.699231 -0.196572 0.761472 || C 2.03539 0.511961 0.71297 || H 2.511576 0.521699 1.699349 || H 1.833214 1.551299 0.432863 || C 3.006408 -0.090705 -0.30672 || O 2.65436 -1.013745 -1.027073 || C 4.384439 0.488688 -0.408533 || C 5.282887 -0.094779 -1.318349 || C 4.805856 1.586634 0.359746 || C 6.574831 0.407177 -1.455016 || H 4.944561 -0.941935 -1.905534 || C 6.100102 2.091127 0.219383 || H 4.131815 2.057336 1.067667 || C 6.986105 1.50227 -0.68641 || H 7.262528 -0.052422 -2.158775 || H 6.415654 2.941462 0.816531 || H 7.993428 1.894459 -0.793284 || F 1.777486 -1.674374 2.263692 || F 0.599752 -2.628998 0.712788 || F -0.393525 -1.590581 2.354757 || C -1.914862 -1.321645 -0.23916 || C -2.755973 -2.105713 0.551106 || C -1.414316 -1.809464 -1.448807 || C -3.095507 -3.391159 0.128316 || H -3.138196 -1.706751 1.484036 || C -1.748483 -3.100027 -1.861215 || H -0.7607 -1.188196 -2.05262 || C -2.590191 -3.891865 -1.075446 || H -3.748635 -4.003743 0.742807 || H -1.352945 -3.483503 -2.796963 || H -2.850027 -4.89579 -1.398437 =====================================================================3c-enol Thermal Free Energy = -1491.50035 Coordinates: Atom XYZ C 4.16721 -1.38881 -0.813102 || C 2.30869 -0.185342 -0.453101 || C 3.749242 0.443542 -2.051906 || N 2.580563 0.683295 -1.422605 || N 4.584733 -0.576333 -1.795341 || N 3.037802 -1.238367 -0.089537 || N 4.094333 1.300908 -3.041701 || N 4.941621 -2.462205 -0.518185 || H 3.539475 2.130198 -3.180538 || H 5.850166 -2.538936 -0.94614 || N 1.061673 -0.002493 0.207555 || N 0.748418 1.389106 0.362686 || H 4.998445 1.212146 -3.476136 || H 4.715831 -3.012921 0.294514 || C -0.728373 3.181635 0.716665 || C -0.506157 1.700033 0.37876 || C -1.742515 0.983665 0.134195 || H -2.624589 1.460293 0.540405 || C -1.956487 -0.089801 -0.689353 || O -0.989317 -0.702154 -1.388385 || C -3.30398 -0.649684 -0.947653 || C -3.51791 -1.426635 -2.100349 || C -4.381091 -0.43364 -0.06919 || C -4.779368 -1.954931 -2.375322 || H -2.69138 -1.604442 -2.778419 || C -5.63913 -0.966075 -0.345161 || H -4.234387 0.130083 0.845994 || C -5.84496 -1.725652 -1.501245 || H -4.929174 -2.545794 -3.274196 || H -6.457397 -0.795307 0.348077 || H -6.826258 -2.139299 -1.714622 || F -1.574804 3.300646 1.779416 || F -1.317434 3.828858 -0.321417 || F 0.391083 3.847728 1.023956 || H -0.10525 -0.454043 -1.009348 || C 0.834761 -0.779423 1.423267 || C 0.230364 -2.033422 1.338087 || C 1.222429 -0.260062 2.662287 || C 0.017537 -2.776612 2.502044 || H -0.065308 -2.427472 0.372031 || C 0.997576 -1.003433 3.821441 || H 1.692828 0.716085 2.711573 || C 0.396716 -2.263909 3.744634 || H -0.451639 -3.753682 2.434176 || H 1.298182 -0.599595 4.783783 || H 0.224061 -2.841201 4.648232 =====================================================================3c-enol-ring Thermal Free Energy = -1491.506519 Coordinates: Atom XYZ C 4.012518 2.080863 -0.466136 || C 2.115273 0.91239 -0.163523 || C 2.090156 3.157185 -0.018701 || N 1.385377 2.013296 0.054818 || N 3.40536 3.262459 -0.266766 || N 3.424647 0.872977 -0.438018 || N 1.398264 4.314064 0.154791 || N 5.352228 2.105607 -0.700941 || H 0.4505 4.257858 0.49179 || H 5.783898 2.994244 -0.899065 || N 1.44535 -0.304354 -0.064386 || N 0.032825 -0.210781 -0.176134 || H 1.916955 5.171222 0.260176 || H 5.792861 1.257553 -1.020549 || C -0.062786 -0.807822 2.247339 || C -0.686497 -0.442589 0.887494 || C -2.111986 -0.349503 0.815724 || H -2.682786 -0.539627 1.709774 || C -2.763128 0.023237 -0.346769 || O -2.089254 0.32214 -1.450964 || C -4.231379 0.143476 -0.467083 || C -4.777163 0.82623 -1.569062 || C -5.10381 -0.411209 0.487237 || C -6.15843 0.963064 -1.703176 || H -4.108867 1.248664 -2.310397 || C -6.483508 -0.275611 0.347658 || H -4.711252 -0.968443 1.330997 || C -7.01631 0.414564 -0.746032 || H -6.564801 1.497822 -2.556528 || H -7.143733 -0.715102 1.089326 || H -8.092089 0.518571 -0.852811 || F 0.610627 -1.97635 2.183881 || F -1.014103 -0.957898 3.203161 || F 0.784551 0.141436 2.688914 || H -1.097525 0.229261 -1.234866 || C 2.014035 -1.528367 -0.565801 || C 1.425252 -2.192097 -1.647722 || C 3.139755 -2.073492 0.06116 || C 1.968222 -3.396161 -2.103341 || H 0.54775 -1.773014 -2.126847 || C 3.68305 -3.268863 -0.408735 || H 3.581381 -1.557649 0.905048 || C 3.100042 -3.937213 -1.490223 || H 1.504847 -3.90609 -2.943051 || H 4.557924 -3.685627 0.081976 || H 3.52109 -4.872824 -1.846246 =====================================================================4c-keto Thermal Free Energy = -1023.265916 Coordinates: Atom XYZ C -2.663092 2.233229 -0.08152 || O -2.028435 3.021536 -0.753202 || N -2.329359 0.877466 0.017579 || H -2.907345 0.265909 0.585195 || C -3.883922 2.622602 0.729678 || H -4.315056 1.800512 1.307692 || H -3.604816 3.430431 1.411338 || H -4.643623 3.013882 0.047003 || N -1.284138 0.399738 -0.684427 || C -1.537612 -1.863131 0.293322 || C -0.889515 -0.81942 -0.612039 || C 0.318367 -1.226895 -1.427556 || H 0.440052 -0.482459 -2.216483 || H 0.1573 -2.206022 -1.883321 || C 1.615548 -1.355375 -0.594289 || O 1.999397 -2.469843 -0.271011 || C 2.378509 -0.127295 -0.213724 || C 1.971171 1.17109 -0.567979 || C 3.563187 -0.297754 0.527142 || C 2.737327 2.274724 -0.186368 || H 1.052284 1.33746 -1.118265 || C 4.325351 0.804535 0.902307 || H 3.865395 -1.304745 0.794409 || C 3.913405 2.094526 0.545183 || H 2.409914 3.273086 -0.459825 || H 5.239204 0.662634 1.471705 || H 4.507917 2.955302 0.838124 || F -2.90263 -1.837443 0.185423 || F -1.259834 -1.624031 1.60219 || F -1.144957 -3.112412 0.01229 =====================================================================4c-enol Thermal Free Energy = -1023.261512 Coordinates: Atom XYZ C -2.646341 2.52113 -0.31433 || O -2.23737 3.621688 -0.646998 || N -1.732479 1.465025 -0.243362 || H -0.791057 1.672855 -0.578055 || C -4.077705 2.212591 0.048862 || H -4.145858 1.800123 1.059729 || H -4.649283 3.137772 -0.019636 || H -4.492554 1.460196 -0.628161 || N -2.144347 0.194964 -0.047208 || C -1.885925 -2.158041 0.04919 || C -1.282913 -0.770011 -0.097067 || C 0.165372 -0.717819 -0.298204 || H 0.588014 -1.473021 -0.949989 || C 1.030865 0.098758 0.365006 || O 0.647731 0.937322 1.366469 || C 2.484457 0.153791 0.107759 || C 3.020673 -0.244304 -1.130229 || C 3.357058 0.613139 1.110127 || C 4.396076 -0.20658 -1.350019 || H 2.360872 -0.560486 -1.931613 || C 4.733132 0.65136 0.884831 || H 2.951045 0.931762 2.06316 || C 5.257888 0.239149 -0.342651 || H 4.794474 -0.512457 -2.312703 || H 5.39548 1.003109 1.670135 || H 6.32918 0.271927 -0.517391 || F -1.476163 -2.963907 -0.969443 || F -3.22708 -2.167924 0.056934 || F -1.467286 -2.751284 1.199984 || H -0.266496 0.765268 1.635818 =====================================================================4c-enol-ring Thermal Free Energy = -1023.269412 Coordinates: Atom XYZ C -3.422211 -1.887814 -0.055824 || O -2.724244 -2.887195 -0.073303 || N -2.885351 -0.606205 -0.022904 || H -3.501333 0.199035 -0.012055 || C -4.937349 -1.92866 -0.069217 || H -5.40766 -0.941973 -0.028846 || H -5.264311 -2.441528 -0.978179 || H -5.277321 -2.520787 0.784818 || N -1.538938 -0.461476 -0.015669 || C -1.720393 2.001984 0.069286 || C -0.936522 0.693099 0.020974 || C 0.49851 0.758864 0.021721 || H 0.954813 1.733914 0.086376 || C 1.302874 -0.358641 -0.028427 || O 0.800899 -1.596025 -0.067493 || C 2.780448 -0.311275 -0.025603 || C 3.491106 0.877855 -0.273442 || C 3.505299 -1.48987 0.228848 || C 4.8841 0.889202 -0.253409 || H 2.961715 1.796097 -0.504026 || C 4.899821 -1.473902 0.250399 || H 2.964943 -2.410992 0.412593 || C 5.595161 -0.285915 0.011611 || H 5.415671 1.81498 -0.452699 || H 5.443209 -2.391965 0.453718 || H 6.681059 -0.274831 0.025851 || F -2.524889 2.054075 1.1669 || F -2.544783 2.121024 -1.009288 || F -0.937549 3.093698 0.095388 || H -0.194083 -1.551133 -0.049679 =====================================================================4c-ring Thermal Free Energy = -946.864788 Coordinates: Atom XYZ C -0.372503 2.360021 -0.222086 || O -1.571052 2.484147 -0.334535 || N 0.202131 1.058576 -0.037078 || C 0.611732 3.500752 -0.264749 || H 1.232697 3.517584 0.634498 || H 1.291285 3.391312 -1.114227 || H 0.039912 4.424123 -0.354496 || N 1.561351 0.953922 -0.025701 || C 3.209579 -0.852087 0.091139 || C 1.800434 -0.342817 0.01275 || C 0.609886 -1.110193 0.027222 || H 0.51138 -2.183593 0.082102 || C -0.418245 -0.19088 -0.004063 || C -1.867532 -0.475586 0.018261 || C -2.384454 -1.405224 -0.898312 || C -2.722573 0.076715 0.985363 || C -3.732847 -1.766739 -0.856848 || H -1.731 -1.831592 -1.653628 || C -4.065974 -0.290059 1.027729 || H -2.336209 0.7931 1.70205 || C -4.576596 -1.210513 0.106259 || H -4.120936 -2.479155 -1.578755 || H -4.716451 0.144299 1.780937 || H -5.625399 -1.490287 0.14002 || F 3.596985 -1.055914 1.377812 || F 4.098452 -0.007919 -0.464843 || F 3.319377 -2.048032 -0.54172 =====================================================================5c-keto Thermal Free Energy = -1597.569061 Coordinates: Atom XYZ C 4.616374 -1.429711 0.421261 || C 2.599810 -0.532269 -0.062588 || C 3.318471 -2.356385 -1.172551 || N 2.335528 -1.448106 -0.996846 || N 4.479356 -2.402948 -0.494153 || N 3.707814 -0.464972 0.682337 || N 3.101477 -3.319293 -2.097699 || N 5.767100 -1.393987 1.130801 || H 2.301493 -3.245499 -2.707113 || H 6.418996 -2.159633 1.054934 || N 1.623519 0.450742 0.200834 || N 0.551267 0.404400 -0.600839 || C 1.902983 1.512420 1.180507 || H 3.853100 -3.943108 -2.348370 || H 5.850241 -0.753952 1.905587 || C -0.936571 2.425834 -1.022379 || C -0.572652 1.027633 -0.524050 || C -1.647021 0.316115 0.275887 || H -2.047150 0.964310 1.063083 || H -1.169911 -0.532288 0.775833 || C -2.805851 -0.209358 -0.572311 || O -2.792045 -0.071868 -1.792861 || C -3.937981 -0.901191 0.114722 || C -3.971438 -1.092258 1.507589 || C -5.004967 -1.380001 -0.667723 || C -5.050701 -1.748083 2.103305 || H -3.162768 -0.736346 2.136018 || C -6.081624 -2.032596 -0.071717 || H -4.974746 -1.230541 -1.741607 || C -6.106369 -2.218001 1.316292 || H -5.066520 -1.891400 3.179223 || H -6.900575 -2.397088 -0.684323 || H -6.945236 -2.727117 1.781499 || F -2.115330 2.829813 -0.485051 || F -1.081020 2.541785 -2.368517 || F -0.012945 3.352957 -0.646520 || F 1.544432 2.700668 0.649463 || F 1.242846 1.303365 2.339392 || F 3.231153 1.510727 1.422297 =====================================================================5c-enol Thermal Free Energy = -1597.558935 Coordinates: Atom XYZ C 4.179918 -1.619992 0.073462 || C 2.327605 -0.345459 -0.057103 || C 3.868925 -0.245805 -1.693449 || N 2.67553 0.188779 -1.226874 || N 4.658898 -1.152145 -1.090817 || N 3.016179 -1.239041 0.652017 || N 4.28788 0.263932 -2.870608 || N 4.909317 -2.551749 0.723817 || H 3.755061 0.992881 -3.318871 || H 5.829887 -2.789132 0.387582 || N 1.051855 0.019432 0.445228 || N 0.724824 1.374209 0.136197 || C 0.78007 -0.307036 1.867753 || H 5.196133 0.016411 -3.231384 || H 4.627471 -2.850579 1.644654 || C -0.76956 3.163492 -0.156996 || C -0.532595 1.656434 0.011425 || C -1.761088 0.890839 -0.01707 || H -2.658324 1.479599 0.120668 || C -1.95553 -0.429051 -0.344845 || O -0.971679 -1.273622 -0.677884 || C -3.303609 -1.038813 -0.421489 || C -3.495683 -2.190854 -1.206744 || C -4.40271 -0.501852 0.274784 || C -4.757781 -2.777471 -1.308079 || H -2.65563 -2.616289 -1.743566 || C -5.661207 -1.094214 0.17543 || H -4.275841 0.363574 0.916312 || C -5.844994 -2.231281 -0.619165 || H -4.891218 -3.660427 -1.92575 || H -6.496572 -0.672702 0.726089 || H -6.826263 -2.689908 -0.69556 || F 0.350471 3.903832 -0.12804 || F -1.585228 3.633903 0.826539 || F -1.393238 3.430128 -1.335497 || H -0.08877 -0.880752 -0.4112 || F -0.511141 -0.01248 2.129498 || F 1.587586 0.404533 2.682668 || F 0.991054 -1.62672 2.058597 =====================================================================5c-enol-ring Thermal Free Energy = -1597.566324 Coordinates: Atom XYZ C 4.43385 1.338979 -0.104727 || C 2.357676 0.448279 -0.113306 || C 2.730149 2.435282 0.891469 || N 1.837333 1.47736 0.572699 || N 4.041686 2.421596 0.591827 || N 3.639751 0.324312 -0.495798 || N 2.256974 3.520408 1.55317 || N 5.738462 1.278326 -0.472599 || H 1.323815 3.488037 1.934787 || H 6.388048 1.93276 -0.063495 || N 1.513802 -0.605447 -0.415751 || N 0.128979 -0.301243 -0.384376 || C 1.854791 -1.524735 -1.509467 || H 2.915071 4.177714 1.943446 || H 6.098518 0.41075 -0.840375 || C 0.002967 -1.764709 1.627618 || C -0.601927 -0.846745 0.550088 || C -2.008247 -0.596923 0.602758 || H -2.579734 -1.041055 1.4014 || C -2.641108 0.215087 -0.322384 || O -1.957417 0.808566 -1.298242 || C -4.08833 0.508255 -0.312131 || C -4.580947 1.57826 -1.082999 || C -4.994754 -0.256867 0.446637 || C -5.94222 1.882944 -1.083139 || H -3.890915 2.171304 -1.67185 || C -6.354738 0.048785 0.440573 || H -4.649236 -1.103549 1.029366 || C -6.833426 1.120591 -0.321577 || H -6.306409 2.715476 -1.677337 || H -7.042064 -0.553945 1.026055 || H -7.893386 1.356173 -0.324027 || F 0.572458 -2.865629 1.082266 || F -0.936806 -2.207261 2.496251 || F 0.944221 -1.135645 2.362987 || H -0.979073 0.544457 -1.190596 || F 3.157611 -1.861645 -1.401525 || F 1.636747 -0.95401 -2.713307 || F 1.089476 -2.630557 -1.391353 =====================================================================6c-keto Thermal Free Energy = -1352.754394 Coordinates: Atom XYZ C 4.779010 -0.508122 0.297771 || C 2.468170 -0.385289 0.410618 || C 3.480320 -2.077240 -0.806312 || N 2.372624 -1.472310 -0.363047 || N 4.683518 -1.595160 -0.475866 || N 3.671351 0.096701 0.741129 || N 3.384683 -3.164234 -1.580014 || N 5.982254 -0.025857 0.627963 || H 2.485171 -3.524501 -1.826954 || H 6.810324 -0.478030 0.296638 || N 1.251016 0.279619 0.897610 || N 0.853091 1.256950 -0.022415 || C 1.524651 0.911493 2.196150 || H 4.212675 -3.616534 -1.911466 || H 6.053641 0.786838 1.206143 || C -0.836683 2.630197 -1.160787 || C -0.399708 1.552576 -0.151167 || C -1.454270 0.826927 0.704868 || H -2.283537 1.480346 0.878834 || H -1.020552 0.544027 1.641201 || C -1.939539 -0.432051 -0.037447 || O -1.163150 -1.039591 -0.819492 || C -3.374760 -0.947604 0.177007 || C -4.239737 -0.270991 1.047615 || C -3.815806 -2.093480 -0.498632 || C -5.545725 -0.740255 1.242508 || H -3.903071 0.603967 1.563575 || C -5.121794 -2.562805 -0.303709 || H -3.155368 -2.610026 -1.163327 || C -5.986752 -1.886132 0.566849 || H -6.206126 -0.223688 1.907204 || H -5.458538 -3.437764 -0.819581 || H -6.983907 -2.244351 0.715713 || F -1.957475 3.236464 -0.714926 || F -1.082257 2.053492 -2.356427 || F 0.146552 3.545286 -1.296027 || N 1.739871 1.397994 3.212122 =====================================================================6c-enol Thermal Free Energy = -1352.741967 Coordinates: Atom XYZ C 3.822768 -1.987186 0.144061 || C 2.133504 -0.384624 0.145755 || C 3.729348 -0.396632 -1.547692 || N 2.593715 0.106117 -1.030246 || N 4.325398 -1.457472 -0.971066 || N 2.768929 -1.416507 0.733729 || N 4.283025 0.155488 -2.617986 || N 4.361608 -3.093836 0.681875 || H 3.850314 0.937625 -3.059932 || H 5.158428 -3.528287 0.254008 || N 0.976008 0.175267 0.843255 || N 0.682133 1.44927 0.447207 || C 1.189231 0.045748 2.244799 || H 5.1258 -0.219131 -3.000258 || H 3.972078 -3.485068 1.514648 || C -0.679486 3.377516 -0.031804 || C -0.503511 1.850033 0.158871 || C -1.739912 0.911453 -0.001971 || H -2.645944 1.387676 -0.313524 || C -1.770158 -0.467137 0.213368 || O -0.735387 -1.118458 0.689407 || C -3.067079 -1.203366 -0.117354 || C -3.11206 -2.58684 -0.016817 || C -4.193342 -0.475721 -0.524927 || C -4.30025 -3.270532 -0.319873 || H -2.239173 -3.1283 0.284901 || C -5.385797 -1.152432 -0.814917 || H -4.149169 0.588744 -0.609918 || C -5.443664 -2.550132 -0.713864 || H -4.340295 -4.336962 -0.241172 || H -6.249937 -0.601956 -1.109246 || H -6.344567 -3.067496 -0.932375 || F 0.208278 4.036631 0.753323 || F -1.933308 3.733994 0.320055 || F -0.467411 3.705159 -1.320437 || H -0.004246 -0.565753 0.755131 || N 1.352646 -0.000666 3.378976 =====================================================================6c-enol-ring Thermal Free Energy = -1352.752912 Coordinates: Atom XYZ C 4.320975 -1.597074 0.275003 || C 2.502391 -0.20259 -0.060457 || C 2.57957 -2.274096 -1.09432 || N 1.948421 -1.11842 -0.862251 || N 3.765949 -2.51332 -0.525809 || N 3.691161 -0.439177 0.504597 || N 2.025103 -3.189896 -1.894221 || N 5.504914 -1.839567 0.846787 || H 1.139192 -3.010005 -2.320319 || H 5.975301 -2.705042 0.675073 || N 1.799634 1.061565 0.196995 || N 0.420566 0.836971 0.132492 || C 2.152639 1.563377 1.533456 || H 2.49686 -4.054193 -2.066155 || H 5.919215 -1.155565 1.446198 || C -0.195646 3.107852 -0.642386 || C -0.486071 1.655776 -0.217881 || C -1.817004 1.090335 -0.177443 || H -2.656737 1.691837 -0.454642 || C -2.017648 -0.251067 0.224757 || O -0.962823 -0.958358 0.561722 || C -3.426594 -0.869163 0.268175 || C -3.591079 -2.199732 0.673742 || C -4.542355 -0.104571 -0.097515 || C -4.870602 -2.768286 0.710521 || H -2.73894 -2.781611 0.955318 || C -5.822705 -0.673374 -0.061044 || H -4.417607 0.912734 -0.40471 || C -5.986545 -2.005729 0.341342 || H -4.995069 -3.784915 1.020559 || H -6.675211 -0.091086 -0.339987 || H -6.963482 -2.440698 0.367069 || F -0.238077 3.910761 0.442592 || F -1.12293 3.510121 -1.536647 || F 1.02955 3.175243 -1.204875 || H -0.275733 -0.380913 0.448572 || N 2.427388 1.954882 2.574829 =====================================================================1d Thermal Free Energy = -849.435677 Coordinates: Atom XYZ C -3.912326 0.000181 -0.148787 || C -1.720585 -0.518968 0.016124 || C -2.361597 1.615007 -0.335281 || N -1.343003 0.759122 -0.155834 || N -3.668409 1.308212 -0.340614 || N -2.992919 -0.961995 0.018888 || N -2.036055 2.928647 -0.505313 || N -5.219120 -0.380339 -0.106156 || H -1.076716 3.145370 -0.726706 || H -5.916933 0.285310 -0.397838 || N -0.735644 -1.461567 0.225691 || N 0.595475 -1.167014 -0.145295 || C -1.035355 -2.879041 0.020989 || H -2.024049 -3.092293 0.420724 || H -1.007739 -3.138056 -1.045584 || H -0.283082 -3.467047 0.549655 || H -2.761127 3.548743 -0.831024 || H -5.429535 -1.365061 -0.136191 || C 1.279224 -0.397761 0.632847 || C 2.674004 -0.101617 0.191129 || C 3.259117 -0.815882 -0.872059 || C 3.432130 0.901113 0.818629 || C 4.560646 -0.540667 -1.282748 || H 2.674889 -1.584234 -1.365042 || C 4.735353 1.182814 0.399453 || H 3.007069 1.477739 1.632966 || C 5.306041 0.461639 -0.649832 || H 4.997006 -1.107881 -2.100123 || H 5.301347 1.966138 0.895429 || H 6.320390 0.676522 -0.973689 || C 0.787461 0.177163 1.935061 || H 1.564750 0.112986 2.701744 || H 0.503760 1.227037 1.810048 || H -0.096989 -0.364612 2.272913 =====================================================================2d Thermal Free Energy = -810.161939 Coordinates: Atom XYZ C -4.082394 -0.559526 -0.023426 || C -1.840088 -0.359385 0.019750 || C -3.120695 1.475709 -0.063205 || N -1.872312 0.972102 -0.016917 || N -4.264669 0.770958 -0.072855 || N -2.898069 -1.191196 0.019376 || N -3.228224 2.828189 -0.088665 || N -5.199365 -1.334900 0.003163 || H -2.390929 3.377297 -0.196944 || H -6.089290 -0.898565 -0.176407 || N -0.629446 -1.013312 0.065743 || N 0.553300 -0.361118 0.030011 || H -4.133761 3.243999 -0.233096 || H -5.097344 -2.330298 -0.111367 || C 1.646457 -1.051621 0.081631 || C 2.913080 -0.276512 0.034767 || C 2.907701 1.104337 0.318979 || C 4.137607 -0.878931 -0.303706 || C 4.083817 1.847217 0.268806 || H 1.966885 1.576481 0.578856 || C 5.316373 -0.129890 -0.358010 || H 4.181405 -1.934951 -0.549215 || C 5.296966 1.235055 -0.069466 || H 4.056904 2.908630 0.499354 || H 6.248446 -0.617610 -0.629189 || H 6.213797 1.816292 -0.105647 || C 1.662888 -2.561378 0.191020 || H 1.324588 -3.039905 -0.738007 || H 2.656515 -2.944018 0.420936 || H 0.999187 -2.896959 0.998097 || H -0.695165 -2.025894 0.080805 =====================================================================3d Thermal Free Energy = -1041.134148 Coordinates: Atom XYZ C 3.741353 -1.242470 -0.144133 || C 1.570394 -0.672286 0.040308 || C 2.178013 -2.838523 0.098570 || N 1.174738 -1.946810 0.164908 || N 3.483455 -2.557356 -0.050937 || N 2.834819 -0.252783 -0.119752 || N 1.839613 -4.149796 0.222863 || N 5.048649 -0.875468 -0.261015 || H 0.863644 -4.396596 0.187256 || H 5.720800 -1.594818 -0.476787 || N 0.575410 0.290351 0.119358 || N -0.726478 -0.172893 -0.222710 || H 2.542248 -4.847628 0.039076 || H 5.245329 0.075732 -0.530396 || C -1.670517 0.139402 0.599538 || C -3.039190 -0.298194 0.203804 || C -3.210468 -1.306026 -0.764484 || C -4.181587 0.282355 0.779435 || C -4.486689 -1.719240 -1.138411 || H -2.328222 -1.754621 -1.206946 || C -5.461315 -0.126541 0.394894 || H -4.080975 1.068190 1.520823 || C -5.618628 -1.130105 -0.562354 || H -4.601327 -2.504609 -1.880198 || H -6.332541 0.340420 0.845105 || H -6.613060 -1.452987 -0.856963 || C -1.478834 0.885052 1.896673 || H -1.645293 1.960805 1.761917 || H -2.175937 0.526302 2.657302 || H -0.456952 0.752043 2.254570 || C 0.839191 1.683591 -0.091430 || C 1.725430 2.369766 0.749472 || C 0.179295 2.374973 -1.116136 || C 1.957537 3.731182 0.554338 || H 2.235187 1.832788 1.540631 || C 0.407576 3.741446 -1.295352 || H -0.505043 1.841152 -1.766144 || C 1.298821 4.425625 -0.465558 || H 2.649629 4.252572 1.209584 || H -0.108270 4.267271 -2.093833 || H 1.477051 5.487232 -0.609052 =====================================================================4d Thermal Free Energy = -572.896548 Coordinates: Atom XYZ C -3.266020 -0.509704 -0.007356 || O -3.010025 -1.738897 -0.091747 || N -2.298706 0.478457 -0.506096 || H -2.376425 1.320119 0.028288 || C -4.592678 -0.040663 0.618407 || H -4.889906 0.885235 0.172013 || H -5.348517 -0.778294 0.446627 || H -4.461380 0.096961 1.671365 || N -1.001922 -0.034529 -0.382816 || C -0.004690 0.767046 -0.192012 || C 1.421772 0.202762 -0.056405 || C 1.639518 -1.179110 -0.139712 || C 2.502107 1.071134 0.150303 || C 2.937598 -1.692609 -0.016311 || H 0.814658 -1.842132 -0.297537 || C 3.800187 0.557635 0.273705 || H 2.335853 2.126224 0.213908 || C 4.017933 -0.824236 0.190399 || H 3.103853 -2.747698 -0.079921 || H 4.625046 1.220657 0.431530 || H 5.009046 -1.216304 0.284617 || C -0.243971 2.285587 -0.100471 || H -0.172872 2.717358 -1.076903 || H -1.218705 2.469517 0.300731 || H 0.493411 2.724975 0.538361 =====================================================================5d Thermal Free Energy = -1147.197472 Coordinates: Atom XYZ C 3.725042 -0.763435 -0.117867 || C 1.562476 -0.101980 -0.010818 || C 2.070625 -2.280874 -0.340585 || N 1.106598 -1.353780 -0.199040 || N 3.396978 -2.055957 -0.305649 || N 2.862427 0.256705 0.024649 || N 1.666767 -3.568312 -0.507060 || N 5.050267 -0.468590 -0.040327 || H 0.696915 -3.740326 -0.725910 || H 5.714182 -1.167734 -0.337963 || N 0.637650 0.896412 0.181561 || N -0.708595 0.673797 -0.207428 || C 1.014695 2.300051 0.010214 || H 2.348444 -4.249434 -0.806288 || H 5.328043 0.500123 -0.090820 || C -1.459866 0.025330 0.619190 || C -2.875288 -0.180113 0.192537 || C -3.454415 0.627345 -0.805395 || C -3.660152 -1.187444 0.780289 || C -4.776597 0.431643 -1.200465 || H -2.859413 1.411735 -1.259219 || C -4.982922 -1.389612 0.375769 || H -3.241519 -1.828808 1.548251 || C -5.546619 -0.580500 -0.613391 || H -5.209651 1.070593 -1.964606 || H -5.570079 -2.178486 0.836404 || H -6.576388 -0.732743 -0.923010 || C -1.021557 -0.509376 1.956016 || H -1.798809 -0.350126 2.707613 || H -0.823972 -1.584604 1.890258 || H -0.100076 -0.021082 2.275065 || F 0.111272 3.064470 0.659822 || F 2.240570 2.496582 0.540409 || F 1.029841 2.645921 -1.294640 =====================================================================6d Thermal Free Energy = -902.384514 Coordinates: Atom XYZ C 3.463700 -0.605436 -0.572965 || C 1.519272 0.469819 0.084539 || C 1.583412 -1.844161 -0.027278 || N 0.913659 -0.714328 0.228928 || N 2.858268 -1.789623 -0.428899 || N 2.794677 0.524052 -0.314699 || N 0.978326 -3.028339 0.118208 || N 4.738059 -0.550504 -0.975606 || H 0.025595 -3.069250 0.418885 || H 5.237698 -1.393825 -1.170426 || N 0.849369 1.599979 0.338970 || N -0.487066 1.544643 0.752226 || C 1.517617 2.902020 0.184886 || H 1.478775 -3.872699 -0.073561 || H 5.191224 0.334153 -1.081685 || C -1.074237 0.401009 0.892303 || C -2.445011 0.153887 0.234526 || C -3.054362 1.168133 -0.516550 || C -3.083123 -1.084209 0.386540 || C -4.301883 0.944490 -1.114650 || H -2.567059 2.113378 -0.633146 || C -4.330395 -1.308289 -0.211872 || H -2.618222 -1.858289 0.959683 || C -4.940038 -0.293800 -0.962215 || H -4.767197 1.719102 -1.687704 || H -4.817397 -2.254080 -0.095543 || H -5.892684 -0.464578 -1.418880 || C -0.402389 -0.712547 1.716588 || H -1.154514 -1.330374 2.162482 || H 0.214833 -1.307461 1.076355 || H 0.199698 -0.273530 2.483741 || N 2.033834 3.915827 0.066113 ===================================================================== Triazines with Protonated N1 ===================================================================== Method B3LYP basis 6-31+G(d,p) SCRF = (solvent=Water) ===================================================================== 1a Thermal Free Energy = -810.573319 Coordinates: Atom XYZ C -3.995653 -0.316174 -0.000059 || C -1.738859 -0.389282 -0.000327 || C -2.806504 1.588379 -0.00017 || N -1.628384 0.941705 -0.00037 || N -4.027706 1.024615 0.000141 || N -2.890045 -1.082511 -0.000091 || N -2.755781 2.943327 -0.001082 || N -5.189466 -0.962373 -0.000656 || H -1.859594 3.401466 0.005562 || H -6.041119 -0.426188 0.003699 || N -0.567797 -1.145874 -0.0003 || N 0.60297 -0.463386 -0.000102 || C -0.604279 -2.603437 0.000063 || H -0.101457 -2.994813 0.892704 || H -1.643651 -2.917442 -0.0004 || H -0.100671 -2.995309 -0.891926 || H -3.611186 3.473307 0.005915 || H -5.211234 -1.968202 0.003598 || C 1.725974 -1.094077 -0.000151 || C 2.996525 -0.356943 -0.000023 || C 3.045211 1.050326 -0.0004 || C 4.203901 -1.075876 0.000418 || C 4.270992 1.710481 -0.000327 || H 2.112141 1.603825 -0.000786 || C 5.431963 -0.410941 0.000495 || H 4.179073 -2.163287 0.000717 || C 5.470081 0.985148 0.000135 || H 4.296074 2.796735 -0.000629 || H 6.35576 -0.98249 0.000837 || H 6.423368 1.505767 0.000162 || H 1.804906 -2.184093 -0.000287 || H 0.594936 0.536581 0.000084 =====================================================================2a Thermal Free Energy = -771.286951 Coordinates: Atom XYZ C 4.009995 -0.716724 0.000023 || C 1.776198 -0.44226 -0.000021 || C 3.117219 1.350461 0.000017 || N 1.85164 0.888017 0.000165 || N 4.237202 0.607987 0.000059 || N 2.804006 -1.309784 -0.000205 || N 3.269699 2.697048 0.000122 || N 5.097027 -1.52851 -0.000266 || H 2.452371 3.284593 -0.001307 || H 6.017575 -1.121864 0.001459 || N 0.543504 -1.053305 -0.000043 || N -0.622339 -0.374278 -0.000015 || H 4.194941 3.092787 -0.001067 || H 4.97163 -2.526918 0.001467 || C -1.707132 -1.065367 -0.000012 || C -3.029348 -0.435595 0.000037 || C -3.188887 0.96386 0.000098 || C -4.175257 -1.249275 -0.000074 || C -4.46314 1.524072 0.000107 || H -2.304295 1.591959 0.000173 || C -5.45182 -0.683563 -0.000072 || H -4.063749 -2.331082 -0.000169 || C -5.600387 0.705091 0.000034 || H -4.574469 2.604746 0.000166 || H -6.327248 -1.326578 -0.000123 || H -6.592019 1.148137 0.000026 || H -1.681852 -2.16453 -0.000022 || H 0.559548 -2.071204 -0.000157 || H -0.642252 0.625523 0.000003 =====================================================================3a Thermal Free Energy = -1002.271362 Coordinates: Atom XYZ C 3.801633 -0.89828 -0.000732 || C 1.562583 -0.654398 -0.000711 || C 2.46892 -2.707074 0.000336 || N 1.34312 -1.971118 -0.00114 || N 3.729339 -2.238927 0.000064 || N 2.75928 -0.048828 -0.000018 || N 2.313103 -4.054413 0.004083 || N 5.040773 -0.34485 -0.004445 || H 1.384007 -4.44133 -0.007696 || H 5.850408 -0.942287 0.010453 || N 0.464544 0.203428 -0.001447 || N -0.779605 -0.361744 -0.001259 || H 3.12477 -4.649063 -0.009338 || H 5.134041 0.657152 0.008383 || C -1.829373 0.381911 0.000306 || C -3.169289 -0.218919 0.000319 || C -3.366931 -1.613281 -0.000087 || C -4.2931 0.624516 0.000804 || C -4.655768 -2.139601 0.00022 || H -2.497886 -2.262873 -0.000601 || C -5.584805 0.093448 0.00108 || H -4.151895 1.70283 0.000923 || C -5.77093 -1.290584 0.000823 || H -4.796486 -3.216972 -0.000138 || H -6.44256 0.760035 0.001392 || H -6.774077 -1.707168 0.000855 || H -1.783166 1.473973 0.001625 || C 0.654256 1.633416 -0.00031 || C 0.723796 2.322845 1.212554 || C 0.71667 2.324881 -1.212715 || C 0.866456 3.712343 1.211072 || H 0.675928 1.768498 2.144687 || C 0.859213 3.714212 -1.210053 || H 0.663283 1.771564 -2.145173 || C 0.934337 4.409151 0.00094 || H 0.927641 4.24874 2.153475 || H 0.914808 4.252234 -2.151866 || H 1.045727 5.489555 0.001476 || H -0.874436 -1.357237 -0.002342 =====================================================================4a Thermal Free Energy = -534.019810 Coordinates: Atom XYZ C -3.156884 0.242765 -0.00006 || O -2.781854 1.411034 -0.000056 || N -2.298425 -0.836022 -0.000343 || H -2.702454 -1.760356 -0.000446 || C -4.630595 -0.130472 0.000477 || H -4.817943 -1.20787 -0.001011 || H -5.09999 0.311082 0.884041 || H -5.101343 0.313875 -0.880933 || N -0.925918 -0.896553 -0.000307 || C -0.213136 0.178481 -0.000215 || C 1.253595 0.085235 -0.000045 || C 1.938517 -1.144635 0.000056 || C 1.998677 1.27667 -0.00007 || C 3.330341 -1.173753 0.000183 || H 1.364901 -2.065361 0.000058 || C 3.394658 1.24527 0.000054 || H 1.477505 2.230695 -0.000178 || C 4.064586 0.019883 0.000193 || H 3.849132 -2.128284 0.000289 || H 3.956324 2.17489 0.000051 || H 5.150419 -0.00844 0.000279 || H -0.657399 1.170701 -0.000242 || H -0.472479 -1.787841 -0.000353 =====================================================================5a Thermal Free Energy = -1108.307810 Coordinates: Atom XYZ C -3.906939 0.273985 -0.000288 || C -1.646267 0.149091 -0.000216 || C -2.671999 2.160034 0.000046 || N -1.507025 1.481609 -0.00001 || N -3.904854 1.618854 0.000009 || N -2.813872 -0.514553 -0.000363 || N -2.592268 3.510169 -0.001238 || N -5.109207 -0.345242 -0.001399 || H -1.691522 3.961668 0.007143 || H -5.95727 0.198995 0.003869 || N -0.495516 -0.633674 -0.00015 || N 0.696755 0.02008 -0.00013 || C -0.561378 -2.093709 0.000009 || H -3.432797 4.065901 0.007044 || H -5.158489 -1.351642 0.003632 || C 1.79912 -0.649761 0.000173 || C 3.099495 0.034898 0.000094 || C 3.221491 1.438654 -0.000849 || C 4.270438 -0.744719 0.000965 || C 4.479587 2.037545 -0.000898 || H 2.324221 2.048311 -0.001571 || C 5.530995 -0.141933 0.000921 || H 4.190708 -1.828919 0.001691 || C 5.640585 1.251386 -0.000009 || H 4.559053 3.120946 -0.001644 || H 6.42409 -0.75996 0.001611 || H 6.618847 1.722972 -0.000059 || H 1.836818 -1.739875 0.000518 || F 0.048069 -2.586534 -1.099172 || F 0.047544 -2.5863 1.099585 || F -1.860225 -2.461807 -0.000255 || H 0.718984 1.019833 -0.00035 =====================================================================6a Thermal Free Energy = -863.499444 Coordinates: Atom XYZ C 3.902401 -0.179237 -0.35403 || C 1.736793 -0.297834 0.461041 || C 2.713948 1.765202 0.064403 || N 1.666334 1.037962 0.468258 || N 3.83198 1.156592 -0.346751 || N 2.85485 -0.906457 0.050029 || N 2.643495 3.101013 0.071686 || N 5.020341 -0.787878 -0.765444 || H 1.807771 3.555897 0.379273 || H 5.8035 -0.244305 -1.067521 || N 0.585506 -1.096873 0.904758 || N -0.598212 -0.400341 0.633597 || C 0.574068 -2.380022 0.187767 || H 3.42654 3.644731 -0.230482 || H 5.072912 -1.786467 -0.770962 || C -1.687744 -1.050477 0.381283 || C -2.989791 -0.284481 0.08205 || C -2.994194 1.116876 0.08268 || C -4.170177 -0.988829 -0.190892 || C -4.178988 1.813939 -0.189677 || H -2.092941 1.654595 0.291078 || C -5.355012 -0.291797 -0.463147 || H -4.166777 -2.058814 -0.191424 || C -5.359405 1.109599 -0.46256 || H -4.182354 2.883911 -0.189268 || H -6.256311 -0.829577 -0.671465 || H -6.264027 1.641809 -0.670491 || H -1.684266 -2.120492 0.380491 || N 0.565146 -3.380957 -0.371519 || H -0.601509 0.599652 0.634951 =====================================================================1b-keto Thermal Free Energy = -810.787460 Coordinates: Atom XYZ C 2.989872 -0.092898 0.075058 || C 0.897785 0.75122 0.010572 || C 1.292055 -1.370046 -0.659788 || N 0.386607 -0.398817 -0.455182 || N 2.610604 -1.28475 -0.416732 || N 2.194809 0.967576 0.296479 || N 0.816411 -2.554754 -1.125906 || N 4.306573 0.049787 0.391297 || H -0.138072 -2.593658 -1.451969 || H 4.949207 -0.656068 0.068276 || N 0.0183 1.791867 0.238078 || N -1.173335 1.858746 -0.538586 || C 0.554995 3.135292 0.462518 || H 1.376493 3.075841 1.173443 || H 0.915676 3.583027 -0.472252 || H -0.246571 3.754199 0.868584 || H 1.478144 -3.253648 -1.423302 || H 4.649175 0.977248 0.585646 || C -3.380856 1.177955 -1.078524 || H -3.567004 0.209771 -1.554486 || H -3.254301 1.948711 -1.840881 || H -4.258379 1.41152 -0.462451 || C -2.148329 1.083144 -0.223521 || C -2.18064 0.140433 0.954485 || H -3.11811 0.312426 1.507512 || H -1.357927 0.363515 1.637952 || C -2.177161 -1.358753 0.623262 || C -1.658589 -2.258968 1.725331 || H -1.898239 -3.300097 1.503288 || H -0.571218 -2.14391 1.797043 || H -2.081453 -1.972671 2.695241 || O -2.61032 -1.807542 -0.423197 || H -1.249438 2.49228 -1.308549 =====================================================================1b-enol Thermal Free Energy = -810.785684 Coordinates: Atom XYZ C -3.119194 -0.834256 -0.226377 || C -0.999334 -0.081342 -0.317068 || C -2.550098 1.065634 0.833684 || N -1.263393 0.977155 0.450007 || N -3.527336 0.193283 0.531755 || N -1.87055 -1.022335 -0.698335 || N -2.883725 2.124864 1.612209 || N -4.042897 -1.778341 -0.544649 || H -2.199658 2.848345 1.763632 || H -5.010624 -1.598042 -0.331226 || N 0.346609 -0.259771 -0.696314 || N 1.000693 0.997296 -0.971619 || C 0.60582 -1.245534 -1.765226 || H 1.684853 -1.38649 -1.836862 || H 0.125757 -2.18735 -1.506057 || H 0.214312 -0.890134 -2.725072 || H -3.851833 2.28007 1.841109 || H -3.799837 -2.48129 -1.223674 || C 2.894378 2.383197 -1.132835 || H 3.339446 2.913344 -0.28333 || H 2.146917 3.019797 -1.607792 || H 3.699265 2.181009 -1.850033 || C 2.260115 1.083996 -0.675402 || C 3.187975 0.172422 -0.000424 || H 4.232274 0.42463 -0.156215 || C 2.975078 -0.835517 0.895933 || C 4.102579 -1.559274 1.574655 || H 4.015725 -1.442483 2.660815 || H 4.037196 -2.632131 1.361119 || H 5.077264 -1.188333 1.253461 || O 1.78055 -1.281302 1.301545 || H 1.080314 -0.898696 0.697749 || H 0.504511 1.767163 -1.373002 =====================================================================1b-enol-ring Thermal Free Energy = -810.784198 Coordinates: Atom XYZ C 3.41234 -0.20695 -0.25441 || C 1.189609 -0.485894 0.029864 || C 2.061807 1.585944 -0.154458 || N 0.959871 0.838338 0.017094 || N 3.317934 1.13317 -0.295396 || N 2.395284 -1.070064 -0.10997 || N 1.889549 2.938333 -0.161821 || N 4.66245 -0.737081 -0.355352 || H 0.950806 3.288765 -0.271864 || H 5.415179 -0.12793 -0.633593 || N 0.112395 -1.320703 0.232157 || N -1.189756 -0.820324 0.018129 || C 0.208438 -2.744208 -0.083519 || H 0.000838 -2.927171 -1.146694 || H 1.211626 -3.09198 0.152184 || H -0.52716 -3.282561 0.517929 || H 2.662066 3.506054 -0.473234 || H 4.749066 -1.73038 -0.49907 || C -1.106545 0.141893 2.310767 || H -0.499838 1.050686 2.234403 || H -0.438479 -0.673996 2.596868 || H -1.86451 0.288133 3.084254 || C -1.752934 -0.136286 0.980526 || C -3.075131 0.39758 0.729396 || H -3.559756 0.95039 1.524697 || C -3.729323 0.264278 -0.467509 || C -5.081667 0.84424 -0.74933 || H -5.019575 1.538339 -1.595159 || H -5.778445 0.048422 -1.035308 || H -5.479918 1.373364 0.118635 || O -3.206433 -0.399041 -1.499111 || H -2.295848 -0.72908 -1.198428 || H -1.66824 -0.984 -0.844578 =====================================================================2b-keto Thermal Free Energy = -771.507645 Coordinates: Atom XYZ C 2.949798 -1.250145 0.062663 || C 1.076333 -0.003124 0.10867 || C 3.070946 0.986831 -0.145899 || N 1.738706 1.14521 -0.040591 || N 3.741409 -0.176665 -0.105399 || N 1.612417 -1.234466 0.170689 || N 3.807786 2.119777 -0.288053 || N 3.562427 -2.462886 0.148481 || H 3.324286 2.987607 -0.454155 || H 4.536423 -2.521125 -0.102435 || N -0.294946 0.013975 0.244563 || N -1.005933 1.148761 0.000568 || H 4.789132 2.037155 -0.498014 || H 2.986697 -3.288309 0.097726 || C -3.021331 2.42889 -0.05533 || H -3.835856 2.239043 -0.766972 || H -2.34499 3.167453 -0.489212 || H -3.479771 2.849871 0.849201 || C -2.264745 1.167465 0.26445 || C -3.030877 0.023242 0.9285 || H -3.958662 0.416409 1.354065 || H -2.42018 -0.392826 1.739635 || C -3.330623 -1.109794 -0.053776 || C -4.704814 -1.158808 -0.681325 || H -4.95076 -0.193525 -1.13943 || H -4.74897 -1.949879 -1.431214 || H -5.458667 -1.343042 0.094175 || O -2.466889 -1.931149 -0.324798 || H -0.749078 -0.900013 0.244244 || H -0.555676 1.957082 -0.378755 =====================================================================2b-enol Thermal Free Energy = -771.503405 Coordinates: Atom XYZ C -2.894037 -1.150752 -0.453896 || C -0.980599 0.016197 -0.201346 || C -2.920273 0.885837 0.528229 || N -1.581521 1.040474 0.401235 || N -3.627711 -0.185648 0.130454 || N -1.562195 -1.100427 -0.662581 || N -3.601012 1.907732 1.092997 || N -3.540939 -2.27051 -0.852156 || H -3.091814 2.676772 1.500433 || H -4.549375 -2.284678 -0.845481 || N 0.406149 0.031725 -0.332655 || N 1.057528 1.273153 -0.426078 || H -4.578845 1.793749 1.311277 || H -3.048052 -2.951248 -1.409618 || C 3.039798 2.54287 -0.763756 || H 3.764486 2.765115 0.027197 || H 2.309614 3.351912 -0.825009 || H 3.596111 2.497508 -1.707573 || C 2.352467 1.223214 -0.504124 || C 3.236116 0.056493 -0.397527 || H 4.160542 0.132207 -0.961706 || C 3.156389 -1.002968 0.454324 || C 4.230509 -2.042641 0.572118 || H 4.609089 -2.074886 1.60005 || H 3.819318 -3.033048 0.346479 || H 5.061754 -1.839521 -0.104345 || O 2.14324 -1.227711 1.324242 || H 1.343615 -0.723557 1.044062 || H 0.726862 -0.672181 -1.000277 || H 0.556463 2.138542 -0.432062 =====================================================================2b-enol-ring Thermal Free Energy = -771.499618 Coordinates: Atom XYZ C -3.490188 -0.517456 -0.003764 || C -1.233328 -0.476363 -0.004374 || C -2.386953 1.456526 -0.001132 || N -1.175253 0.8616 -0.003262 || N -3.575934 0.827502 0.001255 || N -2.350215 -1.22989 -0.005007 || N -2.4025 2.811209 -0.026073 || N -4.656747 -1.210597 -0.037789 || H -1.539925 3.312068 0.123347 || H -5.517091 -0.714529 0.139885 || N -0.068587 -1.19137 -0.001835 || N 1.149945 -0.579296 -0.001137 || H -3.275498 3.293625 0.12348 || H -4.634068 -2.204145 0.135868 || C 2.230355 -2.812777 0.006865 || H 3.248277 -3.20416 0.011312 || H 1.720113 -3.209928 -0.879373 || H 1.714242 -3.20465 0.892051 || C 2.237679 -1.303445 0.002606 || C 3.504426 -0.594318 0.002849 || H 4.411389 -1.186159 0.005742 || C 3.622438 0.767358 -0.000522 || C 4.927724 1.499606 -0.00074 || H 5.000548 2.143498 -0.88496 || H 4.998081 2.14859 0.879943 || H 5.771328 0.807112 0.002406 || O 2.549657 1.582869 -0.004113 || H 1.732259 0.999478 -0.003977 || H -0.155649 -2.201501 -0.003184 || H 1.210846 0.418846 -0.003478 =====================================================================3b-keto Thermal Free Energy = -1002.483537 Coordinates: Atom XYZ C -2.718981 -1.811686 0.541061 || C -0.881264 -0.7349 -0.196724 || C -1.0544 -2.971878 -0.4234 || N -0.30502 -1.873514 -0.619334 || N -2.265565 -3.016614 0.150809 || N -2.085878 -0.639383 0.387745 || N -0.516244 -4.160814 -0.822897 || N -3.9288 -1.780814 1.16352 || H 0.263745 -4.12502 -1.460663 || H -4.499956 -2.610334 1.130667 || N -0.15795 0.435798 -0.35255 || N 0.878292 0.45525 -1.340024 || H -1.135676 -4.955455 -0.865586 || H -4.367116 -0.883266 1.298204 || C 3.093692 -0.008696 -2.034551 || H 3.942271 0.602975 -1.716065 || H 2.693478 0.374411 -2.974537 || H 3.45831 -1.031637 -2.192471 || C 2.022343 -0.001256 -0.978942 || C 2.353236 -0.573431 0.380322 || H 2.423853 -1.665926 0.299151 || H 1.521352 -0.387091 1.069758 || C 3.609745 -0.02221 1.05146 || C 4.152606 -0.846035 2.203637 || H 4.616938 -1.75928 1.810242 || H 4.900897 -0.271232 2.751436 || H 3.349362 -1.161751 2.878585 || O 4.131775 1.0245 0.711077 || C -0.772443 1.724032 -0.169215 || C -0.973182 2.573249 -1.263169 || C -1.125818 2.143067 1.117185 || C -1.537896 3.8351 -1.064688 || H -0.676148 2.245512 -2.252224 || C -1.698861 3.401454 1.305502 || H -0.963321 1.479325 1.958902 || C -1.906035 4.253412 0.216688 || H -1.691104 4.49092 -1.917055 || H -1.97457 3.719181 2.307025 || H -2.344008 5.235853 0.366965 || H 0.719205 0.80612 -2.262836 =====================================================================3b-enol Thermal Free Energy = -1002.479253 Coordinates: Atom XYZ C -3.195104 0.918778 -0.425431 || C -1.282596 -0.132553 0.111722 || C -3.21646 -1.272382 0.0794 || N -1.884417 -1.311113 0.273886 || N -3.93279 -0.191294 -0.271747 || N -1.865187 1.017129 -0.234976 || N -3.889456 -2.439923 0.234553 || N -3.840639 2.048373 -0.816323 || H -3.397162 -3.234846 0.608948 || H -4.847955 2.051606 -0.819396 || N 0.125613 -0.130359 0.254817 || N 0.563306 -1.02608 1.303646 || H -4.895781 -2.432603 0.200548 || H -3.335248 2.91968 -0.792565 || C 2.165503 -2.40055 2.341227 || H 2.350102 -3.447555 2.076794 || H 1.414355 -2.350547 3.130753 || H 3.1088 -1.987711 2.719917 || C 1.704859 -1.616889 1.128616 || C 2.63175 -1.659909 -0.003524 || H 3.648187 -1.926676 0.269125 || C 2.393384 -1.593637 -1.343278 || C 3.4627 -1.819638 -2.371638 || H 3.176673 -2.647875 -3.029741 || H 3.56671 -0.9285 -3.000999 || H 4.426007 -2.045824 -1.911676 || O 1.197611 -1.361849 -1.90747 || H 0.590273 -1.001066 -1.21159 || C 0.787512 1.165683 0.285659 || C 1.113457 1.800153 -0.914477 || C 1.102386 1.767479 1.508033 || C 1.748993 3.043641 -0.891696 || H 0.863666 1.327105 -1.85795 || C 1.746652 3.005971 1.523976 || H 0.843736 1.26373 2.432691 || C 2.070493 3.649198 0.325763 || H 1.998053 3.534402 -1.828204 || H 1.989238 3.471146 2.475251 || H 2.570742 4.613198 0.341176 || H 0.012524 -1.182076 2.123587 =====================================================================3b-enol-ring Thermal Free Energy = -1002.481476 Coordinates: Atom XYZ C -3.322193 -1.087015 -0.227139 || C -1.144706 -0.600332 0.081531 || C -1.839249 -2.74147 0.109109 || N -0.806708 -1.888995 0.227342 || N -3.122009 -2.410485 -0.114991 || N -2.380876 -0.132972 -0.151002 || N -1.558549 -4.064064 0.256177 || N -4.604621 -0.67012 -0.422374 || H -0.591157 -4.346045 0.257633 || H -5.291296 -1.364017 -0.672913 || N -0.119821 0.326039 0.202246 || N 1.184902 -0.185898 0.009909 || H -2.273779 -4.733513 0.021298 || H -4.748432 0.286726 -0.704756 || C 1.761764 0.843584 2.198831 || H 2.534377 0.673849 2.951539 || H 0.7901 0.543018 2.599558 || H 1.710277 1.918785 1.992695 || C 2.068967 0.075429 0.939226 || C 3.414838 -0.406183 0.722607 || H 4.165682 -0.177516 1.468637 || C 3.781827 -1.147146 -0.37249 || C 5.173518 -1.647869 -0.611144 || H 5.168632 -2.740668 -0.691038 || H 5.551886 -1.256521 -1.562283 || H 5.850459 -1.350468 0.192052 || O 2.918299 -1.488801 -1.326712 || H 2.017032 -1.102605 -1.057874 || C -0.309842 1.726506 -0.037821 || C 0.465859 2.382113 -1.002836 || C -1.232328 2.457058 0.723353 || C 0.312644 3.755445 -1.207144 || H 1.184154 1.816633 -1.585914 || C -1.387049 3.825801 0.504103 || H -1.829195 1.94917 1.471239 || C -0.615491 4.483657 -0.459207 || H 0.917988 4.252459 -1.959881 || H -2.107564 4.381522 1.097581 || H -0.734309 5.550856 -0.621251 || H 1.421186 -0.723284 -0.79965 =====================================================================4b-keto Thermal Free Energy = -534.238248 Coordinates: Atom XYZ C -2.898978 -0.44538 0.116889 || O -2.94898 -1.653261 -0.028823 || N -1.741348 0.302294 -0.049067 || H -1.779575 1.302233 0.115433 || C -4.117376 0.383353 0.493475 || H -3.923487 1.457717 0.567368 || H -4.897714 0.213792 -0.253408 || H -4.496947 0.024974 1.454534 || N -0.553018 -0.304879 -0.337419 || C 0.484968 1.949361 -0.47059 || H -0.276568 2.371984 -1.139787 || H 1.455327 2.348428 -0.769251 || H 0.29473 2.312277 0.547144 || C 0.479282 0.439495 -0.521349 || C 1.762415 -0.296081 -0.809715 || H 2.218275 0.071027 -1.743207 || H 1.540628 -1.357302 -0.96731 || C 2.825725 -0.161988 0.283998 || C 4.022942 -1.083332 0.161746 || H 4.410727 -1.098448 -0.862836 || H 4.804651 -0.77329 0.85706 || H 3.713971 -2.108103 0.402816 || O 2.715219 0.633354 1.200555 || H -0.487237 -1.300508 -0.403727 =====================================================================4b-enol Thermal Free Energy = -534.230543 Coordinates: Atom XYZ C -2.394083 -0.263184 -0.00454 || O -3.101343 0.479233 0.647981 || N -1.026555 -0.041325 -0.201572 || H -0.577999 -0.58218 -0.941831 || C -2.905941 -1.540672 -0.649717 || H -2.112406 -2.244446 -0.918367 || H -3.601689 -2.025367 0.037949 || H -3.461727 -1.276842 -1.55628 || N -0.512896 1.231072 0.02613 || C 1.275242 2.795306 -0.039794 || H 1.738927 3.107102 -0.984181 || H 2.043268 2.871644 0.738296 || H 0.453259 3.474963 0.191237 || C 0.760946 1.380285 -0.150198 || C 1.760727 0.345456 -0.465122 || H 2.574774 0.664101 -1.109901 || C 1.905229 -0.880612 0.104561 || C 3.061954 -1.793751 -0.175083 || H 3.748578 -1.358381 -0.902802 || H 3.60779 -1.997266 0.753004 || H 2.700719 -2.756409 -0.553777 || O 1.06854 -1.421734 1.022538 || H 0.237733 -0.913082 1.078774 || H -1.0971 1.990977 0.311175 =====================================================================4b-enol-ring Thermal Free Energy = -534.226032 Coordinates: Atom XYZ C -2.526425 -0.599051 0.000005 || O -2.194073 -1.774305 0.001438 || N -1.614955 0.439483 0.000014 || H -1.945815 1.396724 -0.003368 || C -3.979627 -0.156712 -0.000878 || H -4.114523 0.929342 -0.004489 || H -4.472233 -0.578302 -0.881499 || H -4.471559 -0.572163 0.883077 || N -0.274326 0.1732 -0.000243 || C 0.176062 2.612824 0.000739 || H -0.419725 2.8617 -0.88704 || H 1.053676 3.261126 0.001632 || H -0.4208 2.860286 0.888182 || C 0.583605 1.155256 0.000155 || C 1.990764 0.814569 -0.000111 || H 2.70875 1.625435 -0.000128 || C 2.466808 -0.469832 -0.00021 || C 3.924688 -0.815247 -0.000248 || H 4.165568 -1.41976 0.881538 || H 4.165388 -1.420473 -0.881553 || H 4.549036 0.080432 -0.000592 || O 1.674183 -1.544718 -0.000228 || H 0.722928 -1.238414 0.000202 || H 0.048147 -0.773378 -0.000736 =====================================================================5b-keto Thermal Free Energy = -1108.534218 Coordinates: Atom XYZ C -2.468819 1.659276 0.086133 || C -0.810271 0.139736 -0.162719 || C -0.456627 2.307851 -0.702529 || N 0.050843 1.063835 -0.623477 || N -1.706038 2.674376 -0.360935 || N -2.088116 0.373962 0.196608 || N 0.37687 3.283403 -1.141845 || N -3.73233 1.964958 0.482532 || H 1.26924 3.022193 -1.532629 || H -4.108318 2.86734 0.232668 || N -0.347275 -1.147687 -0.018677 || N 0.771076 -1.571318 -0.795888 || C -1.292455 -2.24841 0.174832 || H -0.002492 4.19257 -1.357371 || H -4.38036 1.208509 0.643376 || C 3.10836 -1.762941 -1.175833 || H 3.708117 -0.91038 -1.50896 || H 2.761958 -2.33152 -2.040907 || H 3.759656 -2.395038 -0.560647 || C 1.945217 -1.275769 -0.359153 || C 2.240136 -0.536202 0.921642 || H 3.00347 -1.098803 1.48013 || H 1.348864 -0.495124 1.550761 || C 2.819182 0.875146 0.765873 || C 2.586513 1.797391 1.938372 || H 3.180566 2.706445 1.832545 || H 1.522717 2.05725 1.984427 || H 2.83358 1.292161 2.878526 || O 3.468496 1.218677 -0.210881 || F -0.60511 -3.315642 0.634258 || F -2.220594 -1.882553 1.084342 || F -1.907091 -2.581037 -0.980193 || H 0.647555 -2.079104 -1.64847 =====================================================================5b-enol Thermal Free Energy = -1108.529956 Coordinates: Atom XYZ C -3.206324 -0.627836 0.346787 || C -1.118215 0.09729 -0.109131 || C -2.77405 1.585952 0.242939 || N -1.466266 1.384613 -0.027961 || N -3.689971 0.621631 0.44615 || N -1.927363 -0.953927 0.055722 || N -3.189731 2.869007 0.340011 || N -4.06433 -1.650651 0.567976 || H -2.558921 3.61469 0.089897 || H -5.051285 -1.458226 0.646066 || N 0.249806 -0.174765 -0.313096 || N 0.882843 0.795459 -1.173524 || C 0.601396 -1.557605 -0.705137 || H -4.173132 3.067589 0.440594 || H -3.765384 -2.593378 0.370506 || C 2.76309 1.97178 -1.978385 || H 3.172155 2.874329 -1.511678 || H 2.032782 2.254447 -2.737901 || H 3.596766 1.451628 -2.4643 || C 2.130159 1.073488 -0.934816 || C 3.043714 0.675566 0.137442 || H 4.088866 0.843484 -0.101188 || C 2.812761 0.275699 1.422171 || C 3.920554 0.047704 2.407463 || H 3.789467 0.705487 3.274186 || H 3.883955 -0.983813 2.775727 || H 4.900284 0.234499 1.966157 || O 1.600795 0.071462 1.965052 || H 0.928847 0.034407 1.223557 || F 0.137175 -1.839634 -1.941041 || F 0.067158 -2.422036 0.183598 || F 1.946986 -1.665365 -0.688594 || H 0.383943 1.234679 -1.920641 =====================================================================5b-enol-ring Thermal Free Energy = -1108.536247 Coordinates: Atom XYZ C -3.38421 -0.381969 -0.200829 || C -1.155723 -0.056071 0.030437 || C -1.985853 -2.151654 -0.154772 || N -0.896349 -1.376359 -0.011872 || N -3.257505 -1.721557 -0.251896 || N -2.380078 0.501152 -0.070849 || N -1.78584 -3.496203 -0.175196 || N -4.646582 0.120283 -0.260997 || H -0.843775 -3.837153 -0.295092 || H -5.391344 -0.493687 -0.555251 || N -0.09663 0.796467 0.220409 || N 1.213866 0.31518 0.008228 || C -0.211215 2.228722 -0.049873 || H -2.546284 -4.089509 -0.47153 || H -4.760176 1.110505 -0.418178 || C 1.194657 -0.489119 2.362582 || H 0.613937 -1.418422 2.356586 || H 0.510783 0.325841 2.609394 || H 1.966938 -0.571029 3.130262 || C 1.814513 -0.2814 1.007967 || C 3.149012 -0.790132 0.770688 || H 3.662803 -1.273871 1.59193 || C 3.783966 -0.710242 -0.44134 || C 5.150655 -1.258077 -0.709001 || H 5.104851 -2.001467 -1.512974 || H 5.817972 -0.456538 -1.045239 || H 5.574841 -1.723763 0.182005 || O 3.215002 -0.124962 -1.502911 || H 2.297157 0.19426 -1.197191 || F 0.062801 2.498548 -1.34394 || F 0.671566 2.885682 0.732177 || F -1.466251 2.635257 0.236684 || H 1.668234 0.426045 -0.875661 =====================================================================6b-keto Thermal Free Energy = -863.714898 Coordinates: Atom XYZ C 2.953815 -0.390809 0.115824 || C 0.903971 0.541119 -0.110814 || C 1.247532 -1.611690 -0.714599 || N 0.376287 -0.591512 -0.607271 || N 2.547950 -1.579524 -0.368284 || N 2.189978 0.707249 0.257226 || N 0.762111 -2.785188 -1.190715 || N 4.248448 -0.298114 0.518771 || H -0.166105 -2.804299 -1.584819 || H 4.888447 -1.029886 0.248578 || N 0.061217 1.614456 0.063209 || N -1.131366 1.690545 -0.715369 || H 1.407341 -3.523378 -1.426732 || H 4.626988 0.617763 0.708252 || C -3.410299 1.153527 -1.117927 || H -3.712456 0.166655 -1.481691 || H -3.256674 1.827588 -1.962717 || H -4.228291 1.531676 -0.493363 || C -2.155410 1.029922 -0.301116 || C -2.207815 0.197120 0.955096 || H -3.110337 0.475979 1.519719 || H -1.350138 0.417734 1.593502 || C -2.316057 -1.319147 0.753401 || C -1.809911 -2.157276 1.902653 || H -2.089615 -3.202830 1.764591 || H -0.718336 -2.072962 1.954282 || H -2.205174 -1.783024 2.853385 || O -2.822682 -1.818879 -0.240214 || C 0.616642 2.954827 0.299448 || N 1.049873 4.000317 0.483714 || H -1.170469 2.236864 -1.552034 =====================================================================6b-enol Thermal Free Energy = -863.708446 Coordinates: Atom XYZ C 3.174711 -0.546372 -0.349348 || C 0.916073 -0.1999 0.071761 || C 2.336096 1.613817 -0.235263 || N 1.107283 1.126324 -0.014202 || N 3.377561 0.773351 -0.41236 || N 1.949482 -1.026968 -0.10007 || N 2.553001 2.934358 -0.278712 || N 4.194718 -1.390679 -0.53912 || H 1.792309 3.573064 -0.144948 || H 5.106829 -1.045584 -0.734015 || N -0.4167 -0.758098 0.391576 || N -1.057147 0.047167 1.330674 || C -0.262322 -2.121297 0.957804 || H 3.475391 3.286921 -0.427176 || H 4.038104 -2.380567 -0.479974 || C -2.763432 1.451558 2.34395 || H -3.42355 2.218262 1.985805 || H -1.933333 1.91118 2.857403 || H -3.290228 0.813188 3.016917 || C -2.23641 0.625957 1.148381 || C -3.162109 0.572435 -0.136202 || H -4.084573 1.123969 -0.085449 || C -2.921506 -0.095566 -1.309424 || C -3.974376 -0.025316 -2.44321 || H -3.733443 0.7806 -3.110644 || H -3.980053 -0.951716 -2.982903 || H -4.937389 0.136545 -2.024442 || O -1.845548 -0.7807 -1.499538 || H -1.261712 -0.798648 -0.787122 || N -0.143826 -3.173047 1.396202 || H -0.594928 0.199633 2.204234 =====================================================================6b-enol-ring Thermal Free Energy = -863.711566 Coordinates: Atom XYZ C -3.420635 0.029207 -0.240895 || C -1.123492 0.308737 -0.125494 || C -2.040601 -1.814436 0.013681 || N -0.969183 -1.013535 0.005756 || N -3.266327 -1.293066 -0.109644 || N -2.349218 0.830108 -0.24882 || N -1.886292 -3.136709 0.14493 || N -4.646362 0.550578 -0.364216 || H -0.969998 -3.52646 0.237122 || H -5.447302 -0.048137 -0.358291 || N -0.052074 1.109638 -0.133422 || N 1.230738 0.563986 -0.004357 || C -0.221644 2.562684 -0.277658 || H -2.687232 -3.735424 0.150854 || H -4.761715 1.539045 -0.462332 || C 1.265388 0.515016 2.478109 || H 0.737051 -0.361128 2.791371 || H 0.593975 1.347873 2.456839 || H 2.061347 0.715987 3.164374 || C 1.846545 0.288066 1.07015 || C 3.274913 -0.313701 0.794063 || H 3.909691 -0.594072 1.608525 || C 3.708678 -0.479254 -0.534594 || C 5.097686 -1.063769 -0.851768 || H 5.025643 -2.127848 -0.93805 || H 5.454822 -0.654544 -1.773662 || H 5.777685 -0.815037 -0.063964 || O 2.886358 -0.117326 -1.497179 || H 2.140177 0.193109 -1.068457 || N -0.353913 3.696059 -0.390162 || H 0.802368 -0.339466 -0.020923 =====================================================================1c-keto Thermal Free Energy = -1300.217052 Coordinates: Atom XYZ C -5.114632 -0.720248 0.473131 || C -2.952912 -0.184956 0.115127 || C -3.6997 -2.247664 -0.368239 || N -2.658276 -1.396572 -0.358682 || N -4.954455 -1.974617 0.028661 || N -4.155288 0.222339 0.541612 || N -3.462347 -3.494858 -0.847916 || N -6.350306 -0.369777 0.914568 || H -2.510528 -3.764725 -1.036568 || H -7.116656 -1.003807 0.755309 || N -1.929876 0.779671 0.147056 || N -0.709844 0.311415 -0.160976 || C -2.19729 2.113473 0.705325 || H -2.262125 2.870952 -0.077707 || H -3.144349 2.064009 1.234795 || H -1.396855 2.367857 1.400696 || H -4.180254 -4.195425 -0.758268 || H -6.53368 0.598172 1.123641 || C 0.566755 2.465747 -0.610874 || C 0.36949 0.961959 -0.416446 || C 1.583132 0.093046 -0.680354 || H 2.060726 0.35366 -1.631997 || H 1.220675 -0.936301 -0.767417 || C 2.631966 0.155782 0.433306 || O 2.444921 0.847668 1.42383 || C 3.881623 -0.65877 0.285119 || C 4.12486 -1.483543 -0.825699 || C 4.842351 -0.589644 1.308666 || C 5.305683 -2.223871 -0.910558 || H 3.399076 -1.556215 -1.628755 || C 6.020432 -1.327444 1.222458 || H 4.642414 0.051 2.161079 || C 6.254677 -2.146699 0.112076 || H 5.483939 -2.8588 -1.773326 || H 6.757075 -1.266053 2.018129 || H 7.173387 -2.722372 0.044666 || F 1.757971 2.708657 -1.2136 || F 0.553831 3.208674 0.519891 || F -0.387248 2.984354 -1.43592 || H -0.629069 -0.684673 -0.196813 =====================================================================1c-enol Thermal Free Energy = -1300.227013 Coordinates: Atom XYZ C -4.256599 -1.664418 -0.561503 || C -2.392996 -0.430997 -0.324409 || C -3.944704 -0.430533 1.295283 || N -2.742851 0.015525 0.878731 || N -4.746408 -1.274219 0.623244 || N -3.08585 -1.264109 -1.10312 || N -4.367798 -0.000162 2.506971 || N -4.995417 -2.543014 -1.28376 || H -3.832046 0.705267 2.986649 || H -5.925969 -2.768307 -0.970959 || N -1.112773 -0.035331 -0.786249 || N -0.81342 1.311806 -0.410322 || C -0.820407 -0.286096 -2.216151 || H 0.230835 -0.058261 -2.393093 || H -1.013089 -1.334687 -2.433209 || H -1.450622 0.34073 -2.855506 || H -5.292831 -0.243522 2.821586 || H -4.712018 -2.758644 -2.225751 || C 0.645783 3.10392 0.011719 || C 0.43307 1.602652 -0.232244 || C 1.672564 0.848768 -0.204352 || H 2.562973 1.459088 -0.275495 || C 1.877976 -0.481983 0.060778 || O 0.902395 -1.360853 0.315101 || C 3.233695 -1.076613 0.149691 || C 3.4092 -2.282462 0.851854 || C 4.354377 -0.476674 -0.452594 || C 4.674169 -2.85919 0.965989 || H 2.548944 -2.756087 1.310278 || C 5.616076 -1.058403 -0.340996 || H 4.241607 0.433716 -1.031761 || C 5.782379 -2.249671 0.372345 || H 4.793214 -3.785884 1.519668 || H 6.468744 -0.585263 -0.81894 || H 6.766585 -2.700684 0.458823 || F -0.47546 3.831325 -0.027834 || F 1.495293 3.615446 -0.925657 || F 1.23038 3.318062 1.218896 || H 0.02028 -0.962707 0.058343 || H -1.533574 1.995299 -0.291098 =====================================================================1c-enol-ring Thermal Free Energy = -1300.241261 Coordinates: Atom XYZ C 4.680015 -1.02723 0.223688 || C 2.590723 -0.212083 0.435749 || C 3.035322 -1.788959 -1.107336 || N 2.111607 -0.991159 -0.543271 || N 4.336922 -1.849361 -0.781347 || N 3.857888 -0.190757 0.879526 || N 2.604687 -2.625691 -2.087927 || N 5.977151 -1.062016 0.632345 || H 1.675706 -2.495127 -2.454952 || H 6.641974 -1.564237 0.066068 || N 1.711097 0.687701 1.015412 || N 0.336404 0.385158 0.842686 || C 1.995412 1.233672 2.344626 || H 1.729143 0.517193 3.133632 || H 3.058712 1.456 2.403002 || H 1.416894 2.149344 2.475879 || H 3.291169 -3.129906 -2.625598 || H 6.29977 -0.346936 1.264166 || C 0.263558 2.326494 -0.717719 || C -0.35891 1.13503 0.033885 || C -1.748119 0.864921 -0.179297 || H -2.293746 1.495681 -0.861889 || C -2.385651 -0.201853 0.42765 || O -1.734588 -1.027565 1.238309 || C -3.812266 -0.533708 0.22603 || C -4.286526 -1.796705 0.623782 || C -4.715188 0.379614 -0.348296 || C -5.624712 -2.141345 0.436047 || H -3.595801 -2.500353 1.073599 || C -6.052445 0.033072 -0.53052 || H -4.383506 1.371114 -0.636911 || C -6.511949 -1.229649 -0.142213 || H -5.974706 -3.122568 0.742724 || H -6.738057 0.751582 -0.969643 || H -7.554748 -1.497431 -0.285067 || F 0.751962 3.248659 0.145018 || F -0.657407 2.965607 -1.482374 || F 1.260039 1.953278 -1.540004 || H -0.766274 -0.715943 1.279559 || H -0.087063 -0.380536 1.326822 =====================================================================2c-keto Thermal Free Energy = -1260.937108 Coordinates: Atom XYZ C -5.227682 -0.235478 0.398014 || C -3.023004 -0.153847 -0.029325 || C -4.106662 -2.104464 -0.17142 || N -2.931308 -1.4536 -0.291933 || N -5.284832 -1.558184 0.170521 || N -4.122641 0.528557 0.318215 || N -4.09246 -3.434093 -0.43392 || N -6.386313 0.389067 0.725062 || H -3.207677 -3.888244 -0.592388 || H -7.207465 -0.167431 0.898452 || N -1.89134 0.64277 -0.110869 || N -0.688642 0.130819 -0.393404 || H -4.923345 -3.976854 -0.264055 || H -6.357063 1.354739 1.009221 || C 0.346972 2.375929 -0.330939 || C 0.36298 0.864497 -0.481919 || C 1.66844 0.184577 -0.798241 || H 2.193382 0.697456 -1.613892 || H 1.432503 -0.825066 -1.150303 || C 2.606566 0.084366 0.412678 || O 2.258083 0.517225 1.500685 || C 3.943975 -0.563675 0.226899 || C 4.368249 -1.092346 -1.003611 || C 4.801309 -0.643305 1.337937 || C 5.625876 -1.687421 -1.120338 || H 3.725149 -1.046643 -1.87621 || C 6.056014 -1.235937 1.219912 || H 4.461198 -0.232527 2.282696 || C 6.471144 -1.759239 -0.010135 || H 5.944451 -2.093433 -2.075758 || H 6.711808 -1.291406 2.083775 || H 7.449953 -2.221144 -0.102273 || F -0.373938 2.959038 -1.335413 || F 1.583172 2.910035 -0.37855 || F -0.234674 2.78294 0.827863 || H -2.036145 1.620069 0.12801 || H -0.604771 -0.85473 -0.540574 =====================================================================2c-enol Thermal Free Energy = -1260.944621 Coordinates: Atom XYZ C -3.876384 -2.137388 -0.645438 || C -2.419754 -0.50811 -0.130717 || C -4.542398 -0.345418 0.54852 || N -3.310459 0.209378 0.538894 || N -4.885993 -1.513454 -0.017953 || N -2.613141 -1.677394 -0.75063 || N -5.508599 0.340534 1.200473 || N -4.145606 -3.333438 -1.221872 || H -5.29151 1.245275 1.586177 || H -5.095519 -3.66691 -1.24038 || N -1.091857 -0.063132 -0.177052 || N -0.837981 1.282529 -0.068248 || H -6.453173 -0.007702 1.198254 || H -3.43259 -3.788179 -1.768285 || C 0.603091 3.155429 -0.182272 || C 0.396013 1.645719 -0.188684 || C 1.613971 0.857107 -0.329845 || H 2.407326 1.327605 -0.896757 || C 1.930674 -0.300482 0.325538 || O 1.122472 -0.919528 1.215215 || C 3.241341 -0.977471 0.186729 || C 3.672275 -1.866277 1.187782 || C 4.074101 -0.758039 -0.925529 || C 4.910769 -2.500595 1.086867 || H 3.034117 -2.049333 2.044203 || C 5.309735 -1.395088 -1.023772 || H 3.749206 -0.107122 -1.730395 || C 5.735254 -2.266661 -0.016264 || H 5.231184 -3.178211 1.872765 || H 5.936332 -1.218378 -1.892923 || H 6.697985 -2.763069 -0.094868 || F -0.534675 3.859751 -0.148583 || F 1.290294 3.540582 -1.296995 || F 1.355625 3.540161 0.882133 || H 0.202808 -0.593821 1.151073 || H -0.535001 -0.585076 -0.857706 || H -1.568819 1.945187 0.095337 =====================================================================2c-enol-ring Thermal Free Energy = -1260.931986 Coordinates: Atom XYZ C 4.948066 -0.645068 -0.020016 || C 2.76639 -0.114261 -0.003444 || C 3.38236 -2.266924 -0.052593 || N 2.362206 -1.384004 -0.02946 || N 4.69045 -1.964065 -0.051694 || N 4.028118 0.337036 0.003495 || N 3.048909 -3.579148 -0.070573 || N 6.250023 -0.269508 -0.002198 || H 2.078398 -3.838861 -0.139405 || H 6.966239 -0.97232 -0.082898 || N 1.812389 0.882077 0.017758 || N 0.504771 0.572793 0.012921 || H 3.774733 -4.271864 -0.152939 || H 6.482513 0.709059 -0.044352 || C -0.160415 2.94968 0.060018 || C -0.453743 1.455064 0.028036 || C -1.827007 1.01971 0.017714 || H -2.592415 1.778538 0.066889 || C -2.199429 -0.302905 -0.019271 || O -1.302911 -1.30019 -0.032058 || C -3.604703 -0.762318 -0.024265 || C -3.895013 -2.097315 0.310713 || C -4.669476 0.09507 -0.358109 || C -5.21291 -2.554267 0.329888 || H -3.079365 -2.765782 0.560277 || C -5.984554 -0.365392 -0.34009 || H -4.473305 1.119625 -0.656137 || C -6.263331 -1.691421 0.007243 || H -5.418778 -3.586566 0.597777 || H -6.792562 0.309532 -0.606818 || H -7.288985 -2.04842 0.019408 || F 0.57615 3.28662 1.154576 || F -1.270999 3.709565 0.07738 || F 0.573366 3.332353 -1.021681 || H -0.385457 -0.913962 -0.008088 || H 2.158484 1.836014 0.036898 || H 0.251659 -0.394509 -0.003285 =====================================================================2c-ring Thermal Free Energy = -1184.541582 Coordinates: Atom XYZ C -1.844346 -3.024094 -0.438394 || C -0.755574 -1.133995 0.047543 || C -2.81026 -1.465603 0.872095 || N -1.729523 -0.653751 0.809796 || N -2.91829 -2.665312 0.282646 || N -0.728494 -2.279832 -0.614416 || N -3.861315 -1.022815 1.598095 || N -1.879177 -4.219986 -1.067736 || H -3.782661 -0.150627 2.09561 || H -2.655655 -4.840851 -0.906813 || N 0.409855 -0.318953 -0.055647 || N 1.621114 -0.924172 -0.018172 || H -4.658598 -1.622805 1.733439 || H -1.049525 -4.54729 -1.536625 || C 3.957627 -0.206632 0.111211 || C 2.48986 0.074987 0.010477 || C 1.859376 1.340053 -0.007939 || H 2.320667 2.314733 -0.047875 || C 0.505488 1.062333 -0.052834 || C -0.616244 2.00834 -0.199306 || C -1.573253 1.858427 -1.216565 || C -0.691406 3.126218 0.645846 || C -2.589681 2.79999 -1.374043 || H -1.512671 1.011435 -1.893536 || C -1.7082 4.069503 0.484296 || H 0.039894 3.244403 1.439799 || C -2.661989 3.908009 -0.523731 || H -3.32075 2.673477 -2.167272 || H -1.755961 4.927582 1.148476 || H -3.452573 4.641866 -0.650256 || F 4.361748 -0.343778 1.403132 || F 4.677194 0.822644 -0.409724 || F 4.321572 -1.329792 -0.53736 || H 1.81563 -1.905059 -0.013246 =====================================================================3c-keto Thermal Free Energy = -1491.913521 Coordinates: Atom XYZ C -4.591071 1.685598 -0.59791 || C -2.518433 1.045471 -0.004245 || C -3.125087 3.197958 0.186474 || N -2.1614 2.275484 0.369247 || N -4.362355 2.970549 -0.285327 || N -3.706002 0.677332 -0.494095 || N -2.819302 4.474045 0.528154 || N -5.831026 1.365896 -1.051976 || H -1.886017 4.689415 0.837543 || H -6.465504 2.112254 -1.286565 || N -1.575599 0.017949 0.170411 || N -0.282226 0.459589 0.267572 || H -3.494669 5.203899 0.372444 || H -5.97896 0.443388 -1.429059 || C 0.65909 -1.545617 1.499519 || C 0.699647 -0.202963 0.761829 || C 2.035758 0.50566 0.713327 || H 2.511944 0.515431 1.699706 || H 1.833512 1.544985 0.43322 || C 3.006817 -0.09694 -0.306363 || O 2.654832 -1.020004 -1.026716 || C 4.384809 0.482547 -0.408176 || C 5.283296 -0.100859 -1.317992 || C 4.806151 1.580521 0.360103 || C 6.575206 0.401184 -1.454659 || H 4.945028 -0.948038 -1.905177 || C 6.100363 2.085102 0.21974 || H 4.132079 2.051178 1.068024 || C 6.986406 1.496305 -0.686053 || H 7.262935 -0.058368 -2.158418 || H 6.415858 2.935458 0.816888 || H 7.993703 1.888562 -0.792927 || F 1.778003 -1.680692 2.264049 || F 0.600333 -2.635396 0.713145 || F -0.393014 -1.597046 2.355114 || C -1.914369 -1.328213 -0.238803 || C -2.755427 -2.112338 0.551463 || C -1.41379 -1.815998 -1.44845 || C -3.094874 -3.397807 0.128673 || H -3.137677 -1.713402 1.484393 || C -1.74787 -3.106584 -1.860858 || H -0.760216 -1.194686 -2.052263 || C -2.589524 -3.898479 -1.075089 || H -3.74796 -4.010436 0.743164 || H -1.352306 -3.490033 -2.796606 || H -2.849292 -4.902422 -1.39808 || H -0.086247 1.377861 -0.076476 =====================================================================3c-enol Thermal Free Energy = -1491.921045 Coordinates: Atom XYZ C 4.156214 -1.415168 -0.807774 || C 2.301115 -0.204296 -0.455033 || C 3.742511 0.409829 -2.058807 || N 2.574808 0.656993 -1.430563 || N 4.5754 -0.610516 -1.795729 || N 3.027592 -1.256776 -0.08468 || N 4.089382 1.259512 -3.054587 || N 4.9279 -2.488606 -0.50595 || H 3.536676 2.089324 -3.198784 || H 5.836012 -2.570684 -0.93383 || N 1.054937 -0.013611 0.204992 || N 0.745494 1.379847 0.350807 || H 4.993026 1.16537 -3.488863 || H 4.701059 -3.033172 0.310592 || C -0.726303 3.178699 0.693325 || C -0.508235 1.694242 0.365398 || C -1.746636 0.979546 0.126336 || H -2.627217 1.461292 0.529738 || C -1.963914 -0.098919 -0.68978 || O -0.998754 -0.718607 -1.385117 || C -3.313037 -0.656929 -0.943585 || C -3.529651 -1.441127 -2.09086 || C -4.389106 -0.432024 -0.06607 || C -4.792663 -1.967895 -2.361596 || H -2.703954 -1.62576 -2.768121 || C -5.648712 -0.962946 -0.337777 || H -4.240414 0.137517 0.845183 || C -5.85718 -1.729816 -1.488562 || H -4.944522 -2.564455 -3.256353 || H -6.466156 -0.785271 0.354695 || H -6.839695 -2.14227 -1.698625 || F -1.571857 3.307208 1.755668 || F -1.314169 3.820423 -0.34884 || F 0.395094 3.843861 0.995512 || H -0.113827 -0.470296 -1.008222 || C 0.826579 -0.78164 1.426076 || C 0.218779 -2.034563 1.349736 || C 1.216284 -0.254904 2.661338 || C 0.004569 -2.769244 2.51883 || H -0.078452 -2.434382 0.386533 || C 0.990045 -0.989766 3.825637 || H 1.689323 0.72029 2.703743 || C 0.38577 -2.249118 3.757712 || H -0.467259 -3.74549 2.457849 || H 1.292235 -0.580198 4.785057 || H 0.21204 -2.819784 4.665304 || H 1.462375 2.071735 0.436671 =====================================================================3c-enol-ring Thermal Free Energy = -1491.937875 Coordinates: Atom XYZ C 4.01436 2.080767 -0.461269 || C 2.117122 0.912281 -0.158656 || C 2.091991 3.157076 -0.013834 || N 1.387219 2.013183 0.059685 || N 3.407194 3.262359 -0.261899 || N 3.426497 0.872877 -0.433151 || N 1.400091 4.313951 0.159658 || N 5.35407 2.105519 -0.696074 || H 0.452328 4.257738 0.496657 || H 5.785734 2.994159 -0.894198 || N 1.447207 -0.304467 -0.059519 || N 0.034682 -0.210903 -0.171267 || H 1.918777 5.171112 0.265043 || H 5.794708 1.257468 -1.015682 || C -0.060925 -0.807945 2.252206 || C -0.684639 -0.442716 0.892361 || C -2.110128 -0.349639 0.820591 || H -2.680927 -0.539767 1.714641 || C -2.761273 0.023096 -0.341902 || O -2.087401 0.322004 -1.446097 || C -4.229525 0.143326 -0.462216 || C -4.775313 0.826076 -1.564195 || C -5.101952 -0.411365 0.492104 || C -6.156581 0.962901 -1.698309 || H -4.10702 1.248515 -2.30553 || C -6.481651 -0.275776 0.352525 || H -4.70939 -0.968596 1.335864 || C -7.014457 0.414396 -0.741165 || H -6.562955 1.497657 -2.551661 || H -7.141873 -0.715271 1.094193 || H -8.090237 0.518396 -0.847944 || F 0.612495 -1.976469 2.188748 || F -1.012241 -0.958027 3.208028 || F 0.786405 0.141319 2.693781 || H -1.095671 0.229131 -1.229999 || C 2.0159 -1.528476 -0.560934 || C 1.427122 -2.19221 -1.642855 || C 3.141624 -2.073594 0.066027 || C 1.9701 -3.396271 -2.098474 || H 0.549617 -1.773133 -2.12198 || C 3.684927 -3.268961 -0.403868 || H 3.583247 -1.557748 0.909915 || C 3.101923 -3.937315 -1.485356 || H 1.506728 -3.906203 -2.938184 || H 4.559803 -3.68572 0.086843 || H 3.522977 -4.872924 -1.841379 || H -0.397041 0.026222 -1.041547 =====================================================================4c-keto Thermal Free Energy = -1023.665996 Coordinates: Atom XYZ C -2.662169 2.220653 -0.06224 || O -2.029984 3.012332 -0.732286 || N -2.325504 0.865289 0.032284 || H -2.901514 0.250795 0.598736 || C -3.882791 2.605003 0.751661 || H -4.311501 1.780251 1.327684 || H -3.604511 3.411315 1.435451 || H -4.644151 2.996797 0.071132 || N -1.28017 0.391886 -0.67248 || C -1.527737 -1.874492 0.298634 || C -0.882932 -0.826666 -0.604323 || C 0.324775 -1.22913 -1.422583 || H 0.443934 -0.482028 -2.209371 || H 0.165169 -2.207187 -1.88115 || C 1.623256 -1.357472 -0.591322 || O 2.009816 -2.472126 -0.271942 || C 2.384144 -0.128983 -0.207936 || C 1.973676 1.169634 -0.557699 || C 3.570095 -0.299253 0.530935 || C 2.738018 2.27368 -0.173653 || H 1.053761 1.335782 -1.106333 || C 4.33044 0.803459 0.908536 || H 3.874722 -1.30643 0.794735 || C 3.915377 2.093682 0.555883 || H 2.408197 3.272194 -0.443639 || H 5.245294 0.66171 1.476363 || H 4.508469 2.954787 0.850728 || F -2.892939 -1.851307 0.192506 || F -1.248825 -1.63883 1.607884 || F -1.132844 -3.122087 0.013283 || H -0.79025 1.019468 -1.277558 =====================================================================4c-enol Thermal Free Energy = -1023.666844 Coordinates: Atom XYZ C -2.624304 2.521118 -0.31529 || +O -2.215337 3.621677 -0.647958 || N -1.710439 1.465016 -0.244322 || H -0.769018 1.672848 -0.579015 || C -4.055668 2.212575 0.047902 || H -4.123819 1.800107 1.058769 || H -4.627248 3.137754 -0.020596 || H -4.470514 1.460179 -0.629121 || N -2.122304 0.194953 -0.048168 || C -1.863875 -2.158051 0.04823 || C -1.260867 -0.770019 -0.098027 || C 0.187418 -0.717823 -0.299164 || H 0.610062 -1.473024 -0.950949 || C 1.052908 0.098756 0.364046 || O 0.669772 0.937319 1.365509 || C 2.5065 0.153793 0.106799 || C 3.042717 -0.2443 -1.131189 || C 3.3791 0.613144 1.109167 || C 4.41812 -0.206572 -1.350979 || H 2.382917 -0.560484 -1.932573 || C 4.755174 0.651369 0.883871 || H 2.973086 0.931766 2.0622 || C 5.279931 0.239159 -0.343611 || H 4.816519 -0.512448 -2.313663 || H 5.417521 1.00312 1.669175 || H 6.351223 0.27194 -0.518351 || F -1.454111 -2.963916 -0.970403 || F -3.20503 -2.167938 0.055974 || F -1.445234 -2.751293 1.199024 || H -0.244454 0.765263 1.634858 || H -3.086105 0.000644 0.134402 =====================================================================4c-enol-ring Thermal Free Energy = -1023.672429 Coordinates: Atom XYZ C -3.41764 -1.874412 -0.055542 || O -2.720924 -2.874665 -0.073021 || N -2.879178 -0.593475 -0.022622 || H -3.494152 0.212535 -0.011773 || C -4.932828 -1.913362 -0.068935 || H -5.401905 -0.926088 -0.028564 || H -5.260431 -2.425821 -0.977897 || H -5.273541 -2.505064 0.7851 || N -1.532585 -0.45043 -0.015387 || C -1.710958 2.013255 0.069568 || C -0.928725 0.70339 0.021256 || C 0.506388 0.76736 0.022003 || H 0.96391 1.741839 0.086658 || C 1.309354 -0.35115 -0.028145 || O 0.805831 -1.587905 -0.067211 || C 2.786986 -0.305632 -0.025321 || C 3.499131 0.882608 -0.27316 || C 3.510362 -1.485133 0.22913 || C 4.892138 0.892213 -0.253127 || H 2.970889 1.801511 -0.503744 || C 4.904903 -1.470909 0.250681 || H 2.968854 -2.405578 0.412875 || C 5.601728 -0.283793 0.011893 || H 5.424866 1.817325 -0.452417 || H 5.447142 -2.389651 0.454 || H 6.687639 -0.274067 0.026133 || F -2.515388 2.066352 1.167182 || F -2.535199 2.133326 -1.009006 || F -0.926749 3.103989 0.09567 || H -0.189094 -1.541769 -0.049397 || H -0.970096 -1.276883 -0.039527 =====================================================================4c-ring Thermal Free Energy = -947.260488 Coordinates: Atom XYZ C -0.375991 2.349273 -0.22176 || O -1.573804 2.480307 -0.334209 || N 0.191131 1.044537 -0.036752 || C 0.614804 3.484311 -0.264423 || H 1.235856 3.497563 0.634824 || H 1.293715 3.370955 -1.113901 || H 0.048317 4.410963 -0.35417 || N 1.549725 0.932049 -0.025375 || C 3.187514 -0.883432 0.091465 || C 1.781328 -0.366047 0.013076 || C 0.586376 -1.126547 0.027548 || H 0.481684 -2.199361 0.082428 || C -0.436438 -0.201322 -0.003737 || C -1.887342 -0.477668 0.018587 || C -2.409615 -1.404311 -0.897986 || C -2.739185 0.079553 0.985689 || C -3.76007 -1.758046 -0.856522 || H -1.75863 -1.834439 -1.653302 || C -4.084678 -0.27947 1.028055 || H -2.348698 0.793699 1.702376 || C -4.600598 -1.196965 0.106585 || H -4.152259 -2.468213 -1.578429 || H -4.73264 0.158631 1.781263 || H -5.650997 -1.470688 0.140346 || F 3.573738 -1.089489 1.378138 || F 4.081239 -0.044403 -0.464517 || F 3.290415 -2.07999 -0.541394 || H 2.222937 1.671302 -0.042433 ===================================================================== 5c-keto Thermal Free Energy = -1597.964188 Coordinates: Atom XYZ C 4.613227 -1.427990 0.430979 || C 2.596799 -0.531068 -0.054395 || C 3.316091 -2.355930 -1.162721 || N 2.332997 -1.447606 -0.988102 || N 4.476686 -2.401903 -0.483787 || N 3.704474 -0.463137 0.690960 || N 3.099577 -3.319528 -2.087263 || N 5.763642 -1.391654 1.140990 || H 2.299851 -3.246244 -2.697077 || H 6.415635 -2.157301 1.065962 || N 1.620311 0.452054 0.207890 || N 0.548410 0.405039 -0.594213 || C 1.899264 1.514467 1.186912 || H 3.851360 -3.943462 -2.337156 || H 5.846395 -0.751049 1.915347 || C -0.939412 2.426043 -1.017866 || C -0.575593 1.028234 -0.518364 || C -1.650249 0.317209 0.281625 || H -2.050773 0.965942 1.068176 || H -1.173286 -0.530792 0.782394 || C -2.808669 -0.208977 -0.566693 || O -2.794345 -0.072373 -1.787336 || C -3.941038 -0.900405 0.120354 || C -3.975082 -1.090462 1.513344 || C -5.007646 -1.379872 -0.662205 || C -5.054548 -1.745944 2.109070 || H -3.166714 -0.734026 2.141864 || C -6.084506 -2.032123 -0.066191 || H -4.976973 -1.231191 -1.736185 || C -6.109837 -2.216522 1.321942 || H -5.070822 -1.888480 3.185085 || H -6.903162 -2.397129 -0.678887 || H -6.948864 -2.725369 1.787156 || F -2.118438 2.830314 -0.481342 || F -1.083289 2.541003 -2.364151 || F -0.016026 3.353516 -0.642282 || F 1.540844 2.702298 0.654849 || F 1.238642 1.306199 2.345663 || F 3.227329 1.513059 1.429277 || H 0.635077 -0.212227 -1.376180 ==================================================================== 5c-enol Thermal Free Energy = -1597.972694 Coordinates: Atom XYZ C 4.169025 -1.640129 0.073459 || C 2.319813 -0.361111 -0.057212 || C 3.861339 -0.265386 -1.693599 || N 2.669013 0.172149 -1.227049 || N 4.649118 -1.173577 -1.09088 || N 3.006226 -1.256287 0.651994 || N 4.281509 0.2432 -2.870821 || N 4.896169 -2.573584 0.723904 || H 3.750455 0.973393 -3.319156 || H 5.816153 -2.813241 0.387678 || N 1.044963 0.006935 0.445102 || N 0.72122 1.362468 0.135928 || C 0.772413 -0.318714 1.867669 || H 5.189151 -0.006567 -3.231587 || H 4.613615 -2.871626 1.64478 || C -0.768816 3.155346 -0.157435 || C -0.535512 1.647735 0.011148 || C -1.765863 0.885125 -0.017239 || H -2.661662 1.47608 0.120451 || C -1.963518 -0.434325 -0.344864 || O -0.981729 -1.281322 -0.677828 || C -3.313077 -1.040816 -0.421415 || C -3.507966 -2.192474 -1.206539 || C -4.410856 -0.501108 0.274819 || C -4.771488 -2.776032 -1.307785 || H -2.66896 -2.62001 -1.743329 || C -5.670791 -1.09042 0.175555 || H -4.281872 0.364078 0.916249 || C -5.857357 -2.227126 -0.61891 || H -4.907082 -3.65873 -1.925355 || H -6.505119 -0.666818 0.726183 || H -6.83974 -2.683374 -0.695236 || F 0.353011 3.892965 -0.128583 || F -1.583319 3.627847 0.826063 || F -1.391866 3.423366 -1.335954 || H -0.097863 -0.890569 -0.411204 || F -0.518074 -0.020991 2.129405 || F 1.581672 0.390981 2.682489 || F 0.980192 -1.638885 2.058655 || H 1.430611 2.057899 0.021296 =====================================================================5c-enol-ring Thermal Free Energy = -1597.989557 Coordinates: Atom XYZ C 4.435108 1.337811 -0.098408 || C 2.358977 0.447023 -0.107912 || C 2.731498 2.432663 0.899536 || N 1.838682 1.475135 0.57958 || N 4.042992 2.419451 0.599688 || N 3.641002 0.323643 -0.490758 || N 2.258365 3.516856 1.562794 || N 5.739671 1.277727 -0.466552 || H 1.325263 3.483916 1.944501 || H 6.389284 1.93163 -0.056643 || N 1.51511 -0.606328 -0.411682 || N 0.130276 -0.302235 -0.37969 || C 1.855986 -1.524098 -1.506708 || H 2.916486 4.173657 1.953878 || H 6.099715 0.410674 -0.83557 || C 0.004625 -1.768468 1.63031 || C -0.600468 -0.849055 0.554129 || C -2.006793 -0.599374 0.607344 || H -2.578144 -1.04463 1.405458 || C -2.639826 0.213874 -0.316591 || O -1.956304 0.808726 -1.291732 || C -4.087061 0.506957 -0.305728 || C -4.579841 1.577996 -1.075055 || C -4.993339 -0.259249 0.45212 || C -5.941129 1.882614 -1.074582 || H -3.889922 2.171881 -1.663191 || C -6.353338 0.046344 0.44667 || H -4.647696 -1.106713 1.033635 || C -6.832188 1.119172 -0.313939 || H -6.305444 2.715943 -1.667584 || H -7.040552 -0.557222 1.031423 || H -7.89216 1.354707 -0.315913 || F 0.574091 -2.868611 1.083366 || F -0.935002 -2.212258 2.498471 || F 0.945954 -1.140369 2.366408 || H -0.977933 0.544517 -1.184589 || F 3.158838 -1.861092 -1.399415 || F 1.637741 -0.951731 -2.709732 || F 1.090742 -2.630118 -1.390002 || H -0.27568 0.314414 -1.054184 =====================================================================6c-keto Thermal Free Energy = -1353.143332 Coordinates: Atom XYZ C 4.769698 -0.526806 0.301755 || C 2.459030 -0.400103 0.413824 || C 3.468713 -2.090539 -0.807253 || N 2.361897 -1.484825 -0.362865 || N 4.672619 -1.611544 -0.474906 || N 3.662918 0.078802 0.746236 || N 3.371489 -3.175234 -1.583978 || N 5.973651 -0.047624 0.633849 || H 2.471448 -3.533195 -1.832339 || H 6.801064 -0.500384 0.301685 || N 1.242842 0.265667 0.902050 || N 0.847132 1.246235 -0.015484 || C 1.516985 0.893484 2.202450 || H 4.198823 -3.628120 -1.916270 || H 6.046225 0.763352 1.214289 || C -0.839602 2.625651 -1.150901 || C -0.405067 1.544478 -0.144028 || C -1.461357 0.818394 0.709505 || H -2.289526 1.472832 0.884861 || H -1.028607 0.532145 1.645267 || C -1.948538 -0.437665 -0.036494 || O -1.172867 -1.044462 -0.819828 || C -3.384793 -0.951208 0.175854 || C -4.248969 -0.275420 1.047896 || C -3.827580 -2.094428 -0.503138 || C -5.555898 -0.742854 1.240871 || H -3.910975 0.597510 1.566415 || C -5.134508 -2.561923 -0.310132 || H -3.167752 -2.610343 -1.168928 || C -5.998666 -1.886075 0.561860 || H -6.215689 -0.226917 1.906663 || H -5.472582 -3.434854 -0.828564 || H -6.996539 -2.242897 0.709260 || F -1.959514 3.232719 -0.703920 || F -1.085636 2.052670 -2.348236 || F 0.145351 3.539328 -1.283156 || N 1.732589 1.376808 3.219856 || H 1.532592 1.716193 -0.571616 =====================================================================6c-Enol Thermal Free Energy = -1353.147345 Coordinates: Atom XYZ C 3.807913 -2.012046 0.143214 || C 2.124453 -0.403387 0.143458 || C 3.719606 -0.423357 -1.550564 || N 2.585993 0.084165 -1.033349 || N 4.312035 -1.485597 -0.972785 || N 2.756365 -1.436798 0.732533 || N 4.274874 0.125372 -2.621778 || N 4.342951 -3.11994 0.682262 || H 3.844827 0.908495 -3.064577 || H 5.138035 -3.557822 0.254664 || N 0.969251 0.161588 0.840661 || N 0.679834 1.436131 0.443072 || C 1.18253 0.033114 2.242293 || H 5.116145 -0.252786 -3.003876 || H 3.952322 -3.508683 1.515686 || C -0.674986 3.368665 -0.037933 || C -0.504462 1.840805 0.154657 || C -1.744307 0.906493 -0.00451 || H -2.64873 1.385584 -0.316344 || C -1.779456 -0.471699 0.212626 || O -0.746868 -1.12614 0.689126 || C -3.079154 -1.203662 -0.11666 || C -3.129098 -2.586833 -0.014313 || C -4.202932 -0.472478 -0.524757 || C -4.319865 -3.266617 -0.316042 || H -2.258061 -3.131054 0.287782 || C -5.397935 -1.145249 -0.813428 || H -4.154944 0.591709 -0.611145 || C -5.460815 -2.542598 -0.710542 || H -4.363735 -4.332792 -0.235944 || H -6.260189 -0.592034 -1.108149 || H -6.363665 -3.056985 -0.928048 || F 0.21545 4.025582 0.74601 || F -1.927379 3.730129 0.31393 || F -0.462213 3.693871 -1.327068 || H -0.013709 -0.575997 0.753862 || N 1.346203 -0.012422 3.376469 || H 1.43243 2.090836 0.37264 =====================================================================6c-enol-ring Thermal Free Energy = -1353.169252 Coordinates: Atom XYZ C 4.318418 -1.604474 0.271128 || C 2.500324 -0.209859 -0.066442 || C 2.57642 -2.283269 -1.096562 || N 1.945795 -1.126917 -0.866444 || N 3.762833 -2.521944 -0.527892 || N 3.689129 -0.445905 0.498766 || N 2.021395 -3.200293 -1.894672 || N 5.502391 -1.846412 0.843077 || H 1.135458 -3.020814 -2.320891 || H 5.972385 -2.712388 0.672825 || N 1.798142 1.055048 0.188878 || N 0.418968 0.830899 0.125101 || C 2.151661 1.55914 1.524345 || H 2.492759 -4.065092 -2.065146 || H 5.917109 -1.161491 1.441151 || C -0.196499 3.100621 -0.653754 || C -0.487417 1.649436 -0.226547 || C -1.81857 1.084612 -0.184776 || H -2.658123 1.685953 -0.462872 || C -2.019668 -0.255975 0.219904 || O -0.965053 -0.963084 0.557908 || C -3.428855 -0.873417 0.264769 || C -3.593788 -2.203181 0.672787 || C -4.544389 -0.109035 -0.102051 || C -4.873534 -2.771146 0.710894 || H -2.741821 -2.784896 0.955222 || C -5.824963 -0.677248 -0.064252 || H -4.419299 0.90766 -0.411119 || C -5.989253 -2.008805 0.340589 || H -4.998343 -3.787159 1.022804 || H -6.677296 -0.09512 -0.344054 || H -6.96636 -2.443327 0.367331 || F -0.238352 3.905515 0.429776 || F -1.123826 3.501645 -1.548529 || F 1.028594 3.166492 -1.216647 || H -0.277754 -0.386125 0.443552 || N 2.42681 1.952421 2.564942 || H 0.366411 1.141926 1.074048 =====================================================================1d Thermal Free Energy = -849.868668 Coordinates: Atom XYZ C -3.919485 0.004781 -0.144649 || C -1.727146 -0.509934 0.026117 || C -2.370874 1.620217 -0.34308 || N -1.351221 0.767248 -0.155926 || N -3.677251 1.311553 -0.346904 || N -2.998861 -0.95471 0.031521 || N -2.047039 2.932889 -0.523525 || N -5.225777 -0.377216 -0.099913 || H -1.087836 3.149155 -0.745949 || H -5.924298 0.285063 -0.397512 || N -0.741048 -1.449417 0.244068 || N 0.58994 -1.156015 -0.128297 || C -1.038621 -2.868925 0.050653 || H -2.02732 -3.080314 0.451363 || H -1.009829 -3.136549 -1.013761 || H -0.285929 -3.451564 0.58464 || H -2.772729 3.549302 -0.854803 || H -5.434792 -1.362444 -0.122111 || C 1.272019 -0.379512 0.644089 || C 2.66672 -0.085004 0.201029 || C 3.253642 -0.807052 -0.855886 || C 3.422964 0.923849 0.820939 || C 4.555098 -0.533352 -1.267818 || H 2.670865 -1.5802 -1.343055 || C 4.726112 1.203969 0.400469 || H 2.996477 1.506468 1.630249 || C 5.298607 0.475104 -0.642499 || H 4.992874 -1.106567 -2.080234 || H 5.290631 1.992087 0.890495 || H 6.312902 0.688776 -0.967327 || C 0.77846 0.20527 1.941223 || H 1.555253 0.14841 2.708986 || H 0.493386 1.253696 1.807479 || H -0.105489 -0.334986 2.282797 || H 0.989656 -1.537134 -0.961949 =====================================================================2d Thermal Free Energy = -810.586150 Coordinates: Atom XYZ C -4.08708 -0.563269 -0.023154 || C -1.844716 -0.363781 0.020022 || C -3.124789 1.471686 -0.062933 || N -1.876552 0.967716 -0.016645 || N -4.268968 0.767268 -0.072583 || N -2.902939 -1.195284 0.019648 || N -3.231924 2.824197 -0.088393 || N -5.204277 -1.338318 0.003435 || H -2.394469 3.373062 -0.196672 || H -6.094075 -0.901723 -0.176135 || N -0.634264 -1.01806 0.066015 || N 0.548671 -0.36621 0.030283 || H -4.13734 3.240271 -0.232824 || H -5.102546 -2.333745 -0.111095 || C 1.641627 -1.057032 0.081903 || C 2.908476 -0.282291 0.035039 || C 2.903499 1.098559 0.319251 || C 4.132827 -0.885067 -0.303434 || C 4.079831 1.841097 0.269078 || H 1.96282 1.570977 0.579128 || C 5.311811 -0.136369 -0.357738 || H 4.176318 -1.9411 -0.548943 || C 5.292802 1.228581 -0.069194 || H 4.053227 2.902517 0.499626 || H 6.243742 -0.624361 -0.628917 || H 6.209802 1.809551 -0.105375 || C 1.657619 -2.566793 0.191292 || H 1.319179 -3.045222 -0.737735 || H 2.651134 -2.949723 0.421208 || H 0.99382 -2.902181 0.998369 || H -0.700278 -2.030623 0.081077 || H 0.57899 0.631207 -0.034821 =====================================================================3d Thermal Free Energy = -1041.565665 Coordinates: Atom XYZ C 3.74554 -1.241702 -0.137921 || C 1.575102 -0.669536 0.04652 || C 2.180743 -2.836327 0.104782 || N 1.178283 -1.943699 0.17112 || N 3.486441 -2.556352 -0.044725 || N 2.83991 -0.251188 -0.11354 || N 1.841146 -4.147291 0.229075 || N 5.05317 -0.875893 -0.254803 || H 0.864953 -4.3932 0.193468 || H 5.724664 -1.595856 -0.470575 || N 0.580997 0.294009 0.12557 || N -0.721313 -0.168047 -0.216498 || H 2.543144 -4.845764 0.045288 || H 5.250718 0.075128 -0.524184 || C -1.665067 0.14511 0.60575 || C -3.034138 -0.291236 0.210016 || C -3.206336 -1.298912 -0.758272 || C -4.176005 0.290355 0.785647 || C -4.482934 -1.71096 -1.132199 || H -2.3245 -1.748312 -1.200734 || C -5.456106 -0.117372 0.401106 || H -4.074676 1.076098 1.527035 || C -5.614335 -1.120792 -0.556142 || H -4.598289 -2.496224 -1.873986 || H -6.326905 0.350384 0.851317 || H -6.609061 -1.442766 -0.850751 || C -1.472703 0.890585 1.902885 || H -1.63818 1.966489 1.768129 || H -2.170133 0.532471 2.663514 || H -0.450943 0.756643 2.260782 || C 0.84605 1.687007 -0.085218 || C 1.732915 2.372373 0.755684 || C 0.186786 2.378991 -1.109924 || C 1.966265 3.733576 0.56055 || H 2.242182 1.83493 1.546843 || C 0.416314 3.745255 -1.28914 || H -0.49804 1.845795 -1.759932 || C 1.308183 4.42862 -0.459346 || H 2.658833 4.254334 1.215796 || H -0.099052 4.271551 -2.087621 || H 1.487382 5.490064 -0.60284 || H -0.894179 -0.702756 -1.043663 =====================================================================4d Thermal Free Energy = -573.317422 Coordinates: Atom XYZ C -3.25781 -0.494372 0.000594 || O -3.003589 -1.724201 -0.079793 || N -2.289355 0.490743 -0.501943 || H -2.36562 1.334303 0.029648 || C -4.583491 -0.021361 0.625437 || H -4.879638 0.903451 0.176082 || H -5.340455 -0.758498 0.456512 || H -4.451472 0.119614 1.677861 || N -0.993233 -0.023655 -0.377585 || C 0.005223 0.777149 -0.189971 || C 1.430956 0.211311 -0.053178 || C 1.646713 -1.171138 -0.131949 || C 2.512617 1.078849 0.150074 || C 2.944131 -1.68605 -0.007469 || H 0.820841 -1.833522 -0.287136 || C 3.810034 0.563937 0.274556 || H 2.347882 2.13438 0.210217 || C 4.025791 -0.818513 0.195786 || H 3.108866 -2.74158 -0.067616 || H 4.635906 1.226321 0.429743 || H 5.016398 -1.211659 0.290828 || C -0.231872 2.296324 -0.103414 || H -0.160655 2.724712 -1.081326 || H -1.206145 2.482976 0.297652 || H 0.506448 2.736815 0.533571 || H -0.839276 -1.010133 -0.433791 =====================================================================5d Thermal Free Energy = -1147.617393 Coordinates: Atom XYZ C -3.732405 0.765104 -0.116485 || C -1.56918 0.106416 -0.005743 || C -2.079525 2.283808 -0.341975 || N -1.114566 1.358211 -0.197034 || N -3.40565 2.057475 -0.30756 || N -2.868752 -0.253653 0.029596 || N -1.676989 3.571241 -0.511663 || N -5.05736 0.468963 -0.039273 || H -0.707145 3.743756 -0.730152 || H -5.721813 1.166522 -0.339414 || N -0.643384 -0.890384 0.190196 || N 0.702943 -0.667309 -0.198247 || C -1.018682 -2.294921 0.022408 || H -2.359182 4.250754 -0.813363 || H -5.333988 -0.500203 -0.087324 || C 1.452759 -0.015701 0.627221 || C 2.868314 0.190176 0.201221 || C 3.449225 -0.619377 -0.793973 || C 3.651522 1.200024 0.78686 || C 4.771524 -0.423259 -1.188443 || H 2.855509 -1.405698 -1.246137 || C 4.97441 1.402583 0.382923 || H 3.231495 1.843032 1.552683 || C 5.539884 0.591381 -0.603508 || H 5.205966 -1.063826 -1.95044 || H 5.56027 2.193397 0.84188 || H 6.569746 0.743943 -0.912659 || C 1.012684 0.5222 1.962184 || H 1.789467 0.365917 2.714888 || H 0.813932 1.597016 1.893281 || H 0.091485 0.033739 2.281788 || F -0.114951 -3.056508 0.674907 || F -2.24479 -2.491384 0.552088 || F -1.032305 -2.644415 -1.281497 || H 1.055797 -1.000004 -1.07278 =====================================================================6d Thermal Free Energy = -902.798708 Coordinates: Atom XYZ C 3.473252 -0.614948 -0.572269 || C 1.524711 0.458422 0.076075 || C 1.596556 -1.856052 -0.019663 || N 0.922864 -0.726685 0.22813 || N 2.871587 -1.800097 -0.420537 || N 2.800288 0.514091 -0.322414 || N 0.995236 -3.041182 0.133489 || N 4.747783 -0.558607 -0.974167 || H 0.042376 -3.083148 0.433609 || H 5.250367 -1.401606 -1.162707 || N 0.850868 1.588103 0.32209 || N -0.485748 1.531228 0.734551 || C 1.51497 2.89124 0.15958 || H 1.49863 -3.885196 -0.051992 || H 5.198134 0.326782 -1.085971 || C -1.069282 0.386663 0.882029 || C -2.438646 0.130482 0.224781 || C -3.050653 1.137493 -0.533832 || C -3.07282 -1.108627 0.384804 || C -4.296896 0.90561 -1.131459 || H -2.566356 2.083509 -0.656543 || C -4.318812 -1.340949 -0.213132 || H -2.605892 -1.877187 0.963699 || C -4.931113 -0.333691 -0.971012 || H -4.764239 1.674701 -1.710268 || H -4.802806 -2.287511 -0.090683 || H -5.882783 -0.510761 -1.427317 || C -0.394516 -0.718943 1.71459 || H -1.145006 -1.336144 2.164093 || H 0.225232 -1.316238 1.079031 || H 0.205435 -0.272648 2.479212 || N 2.027958 3.905896 0.034241 || H -0.989448 2.376008 0.915198 ===================================================================== Protonated Triazines ===================================================================== Method B3LYP basis 6-31+G(d,p) SCRF = (solvent=Water) ===================================================================== 1a Thermal Free Energy = -810.580256 Coordinates: Atom XYZ C -3.962773 -0.367763 -0.000282 || C -1.698928 -0.402935 -0.000210 || C -2.803577 1.565762 0.000052 || N -1.612623 0.934056 -0.000004 || N -4.014008 0.976131 0.000015 || N -2.839304 -1.112347 -0.000357 || N -2.777436 2.917997 -0.001232 || N -5.139547 -1.034168 -0.001393 || H -1.895298 3.404851 0.007149 || H -6.008520 -0.523981 0.003875 || N -0.518048 -1.139462 -0.000144 || N 0.647367 -0.438954 -0.000124 || C -0.525975 -2.600960 0.000015 || H -0.016381 -2.980789 0.892312 || H -1.557231 -2.937928 -0.000197 || H -0.015948 -2.980961 -0.891958 || H -3.639336 3.439969 0.007050 || H -5.148891 -2.041731 0.003638 || C 1.775421 -1.064565 0.000179 || C 3.047630 -0.328890 0.000100 || C 3.113878 1.078599 -0.000843 || C 4.248561 -1.061472 0.000971 || C 4.347242 1.726897 -0.000892 || H 2.193144 1.652204 -0.001565 || C 5.484230 -0.409184 0.000927 || H 4.211878 -2.147980 0.001697 || C 5.538495 0.987384 -0.000003 || H 4.383694 2.812597 -0.001638 || H 6.401125 -0.991318 0.001617 || H 6.497292 1.497383 -0.000053 || H 1.856308 -2.152327 0.000524 || H -4.871872 1.490008 0.000192 =====================================================================2a Thermal Free Energy = -771.298099 Coordinates: Atom XYZ C 3.968010 -0.742156 -0.000182 || C 1.728592 -0.455937 -0.000051 || C 3.083781 1.339128 0.000079 || N 1.813473 0.877495 0.000026 || N 4.198166 0.585399 -0.000025 || N 2.754257 -1.326407 -0.000118 || N 3.243936 2.680812 0.000424 || N 5.046348 -1.557203 -0.000495 || H 2.437292 3.284802 -0.000969 || H 5.974706 -1.165274 0.001597 || N 0.493552 -1.054402 -0.000028 || N -0.668726 -0.357241 0.000010 || H 4.169597 3.079190 -0.000990 || H 4.924010 -2.557437 0.001518 || C -1.758121 -1.045146 0.000028 || C -3.080541 -0.414036 0.000029 || C -3.253295 0.984714 0.000014 || C -4.220535 -1.238286 0.000041 || C -4.532693 1.535679 0.000012 || H -2.379852 1.628251 0.000002 || C -5.502262 -0.682439 0.000041 || H -4.099933 -2.318511 0.000053 || C -5.663032 0.705810 0.000025 || H -4.653028 2.615144 0.000000 || H -6.371881 -1.332883 0.000051 || H -6.658190 1.140410 0.000022 || H -1.735593 -2.141437 0.000015 || H 0.488060 -2.072277 -0.000072 || H 5.118359 0.976865 0.000011 =====================================================================3a Thermal Free Energy = -1002.277954 Coordinates: Atom XYZ C -3.810722 -0.774595 -0.002781 || C -1.557822 -0.604642 -0.000157 || C -2.536045 -2.635179 0.001497 || N -1.386073 -1.931882 0.005118 || N -3.778777 -2.119347 -0.001026 || N -2.736186 0.037527 -0.005563 || N -2.427130 -3.986542 -0.029162 || N -5.030012 -0.181622 0.028218 || H -1.523261 -4.404335 0.131893 || H -5.849903 -0.746717 -0.133143 || N -0.432243 0.212058 -0.000053 || N 0.796229 -0.398381 -0.001162 || H -3.251937 -4.545197 0.129277 || H -5.090640 0.812350 -0.132583 || C 1.866611 0.317608 0.000779 || C 3.196051 -0.307167 -0.000476 || C 3.382841 -1.703810 -0.003530 || C 4.328628 0.527044 0.001498 || C 4.667616 -2.242896 -0.004517 || H 2.515071 -2.355029 -0.005110 || C 5.615891 -0.016089 0.000474 || H 4.197748 1.606134 0.003831 || C 5.790181 -1.402759 -0.002520 || H 4.798034 -3.321276 -0.006851 || H 6.479213 0.642805 0.002017 || H 6.789464 -1.827911 -0.003310 || H 1.844818 1.409136 0.003443 || C -0.566548 1.649943 0.001103 || C -0.603243 2.341999 -1.212613 || C -0.608837 2.339539 1.216010 || C -0.697548 3.736287 -1.208739 || H -0.564958 1.790488 -2.146975 || C -0.703196 3.733851 1.214495 || H -0.574812 1.786161 2.149435 || C -0.748516 4.432746 0.003480 || H -0.732791 4.276061 -2.150189 || H -0.742813 4.271719 2.156861 || H -0.822136 5.516099 0.004399 || H -4.603798 -2.684448 -0.001549 =====================================================================5a Thermal Free Energy = -1108.326254 Coordinates: Atom XYZ C 3.640477 0.385967 0.795116 || C 1.618986 0.080267 -0.139479 || C 2.715756 2.007955 -0.480507 || N 1.614344 1.262008 -0.742342 || N 3.761371 1.613842 0.266808 || N 2.560725 -0.423414 0.648391 || N 2.759550 3.242002 -1.021149 || N 4.660948 -0.087779 1.537081 || H 2.025281 3.541953 -1.643606 || H 5.443216 0.510244 1.754638 || N 0.462920 -0.731707 -0.351406 || N -0.737610 -0.058404 -0.212835 || C 0.565437 -2.149355 -0.400273 || H 3.593168 3.801708 -0.928730 || H 4.567394 -0.974234 2.008373 || C -1.855311 -0.671301 -0.047709 || C -3.104801 0.089427 0.104242 || C -3.150937 1.495897 0.052934 || C -4.297799 -0.625053 0.310523 || C -4.363280 2.164168 0.207622 || H -2.234125 2.052609 -0.108776 || C -5.512268 0.048024 0.465370 || H -4.272845 -1.710943 0.349433 || C -5.548370 1.443974 0.414765 || H -4.388511 3.249160 0.166712 || H -6.425806 -0.516946 0.624364 || H -6.490885 1.969941 0.534337 || H -1.955707 -1.755088 -0.003192 || F 0.309665 -2.763040 0.789893 || F -0.336219 -2.654792 -1.281142 || F 1.776626 -2.548125 -0.812986 || H 4.565095 2.189550 0.417103 =====================================================================6a Thermal Free Energy = -863.514192 Coordinates: Atom XYZ C 3.966767 -0.300330 -0.000031 || C 1.723572 -0.219901 -0.000040 || C 2.887414 1.688669 0.000011 || N 1.662642 1.100833 0.000044 || N 4.064090 1.040417 0.000047 || N 2.803632 -0.994940 -0.000134 || N 2.911550 3.034722 -0.000191 || N 5.107875 -1.014833 -0.000047 || H 2.048130 3.555034 0.000889 || H 5.998702 -0.542839 -0.000047 || N 0.499829 -0.935935 -0.000037 || N -0.697354 -0.224330 -0.000042 || C 0.526378 -2.279941 0.000011 || H 3.792507 3.524924 0.000904 || H 5.074616 -2.022375 -0.000048 || C -1.800288 -0.884785 0.000055 || C -3.095962 -0.198352 0.000025 || C -3.209828 1.205545 0.000005 || C -4.263842 -0.981253 0.000001 || C -4.466653 1.805063 -0.000032 || H -2.311692 1.813792 0.000020 || C -5.522638 -0.376025 -0.000015 || H -4.183871 -2.065025 0.000025 || C -5.626825 1.017459 -0.000041 || H -4.546444 2.888009 -0.000055 || H -6.417290 -0.991054 -0.000021 || H -6.604336 1.490323 -0.000086 || H -1.829204 -1.977992 0.000155 || N 0.408793 -3.441256 0.000137 || H 4.942919 1.517554 0.000126 =====================================================================1b-keto Thermal Free Energy = -810.788985 Coordinates: Atom XYZ C 2.965803 0.046850 0.156205 || C 0.844025 0.800260 -0.072142 || C 1.382381 -1.297563 -0.725206 || N 0.423413 -0.361174 -0.603113 || N 2.671359 -1.160028 -0.362333 || N 2.106600 1.069361 0.315614 || N 1.007271 -2.496497 -1.236348 || N 4.243108 0.242680 0.577127 || H 0.088346 -2.587026 -1.642118 || H 4.947899 -0.422655 0.296602 || N -0.091925 1.790361 0.118296 || N -1.278746 1.781326 -0.672656 || C 0.338709 3.161940 0.393485 || H 1.134640 3.145484 1.134517 || H 0.700216 3.659908 -0.515788 || H -0.516196 3.712963 0.787625 || H 1.717498 -3.168648 -1.482807 || H 4.537372 1.183104 0.794011 || C -3.497217 1.056383 -1.116302 || H -3.707391 0.056507 -1.508240 || H -3.395309 1.763029 -1.942073 || H -4.351596 1.344729 -0.492540 || C -2.244521 1.022596 -0.287558 || C -2.235692 0.156122 0.946751 || H -3.164900 0.339710 1.507086 || H -1.407259 0.434759 1.600895 || C -2.207579 -1.358045 0.705983 || C -1.640872 -2.177877 1.840065 || H -1.825749 -3.240062 1.672553 || H -0.561578 -1.999159 1.907116 || H -2.077103 -1.864653 2.794937 || O -2.658155 -1.874506 -0.305907 || H 3.348563 -1.888149 -0.468322 =====================================================================1b-enol Thermal Free Energy = -810.772218 Coordinates: Atom XYZ C -3.070322 -0.853734 -0.241423 || C -0.958821 -0.063741 -0.347918 || C -2.538007 1.094210 0.768852 || N -1.245618 1.016323 0.384296 || N -3.493997 0.188758 0.492514 || N -1.812820 -1.028104 -0.705189 || N -2.892284 2.164686 1.515185 || N -3.970870 -1.820537 -0.533926 || H -2.231946 2.914267 1.651572 || H -4.946442 -1.663001 -0.332313 || N 0.391581 -0.238330 -0.712651 || N 1.054354 1.013223 -0.989695 || C 0.672320 -1.243784 -1.761368 || H 1.753402 -1.359726 -1.834666 || H 0.222014 -2.192971 -1.478417 || H 0.268814 -0.922511 -2.727775 || H -3.863648 2.316054 1.739173 || H -3.719134 -2.543122 -1.190885 || C 2.973281 2.375177 -1.161919 || H 3.431329 2.904783 -0.319629 || H 2.244266 3.025721 -1.647147 || H 3.773824 2.145933 -1.874847 || C 2.316987 1.093106 -0.690604 || C 3.228911 0.179369 -0.000575 || H 4.276586 0.411870 -0.161209 || C 3.001158 -0.807397 0.914948 || C 4.113488 -1.536763 1.608296 || H 4.027389 -1.403374 2.692670 || H 4.035404 -2.611239 1.407320 || H 5.093317 -1.183507 1.284784 || O 1.790259 -1.219715 1.326060 || H 1.105060 -0.855828 0.692979 || H -4.438701 0.283573 0.806430 =====================================================================1b-enol-ring Thermal Free Energy = -810.791584 Coordinates: Atom XYZ C 3.380348 -0.234760 -0.233002 || C 1.142483 -0.506634 -0.023510 || C 2.035211 1.570368 -0.086625 || N 0.922683 0.821065 0.010068 || N 3.293759 1.108735 -0.206900 || N 2.349979 -1.093471 -0.155325 || N 1.875405 2.919241 -0.029730 || N 4.627364 -0.770247 -0.320554 || H 0.944267 3.294556 -0.130869 || H 5.390936 -0.162900 -0.578052 || N 0.057915 -1.336638 0.115759 || N -1.237042 -0.804947 -0.069850 || C 0.130557 -2.753735 -0.236513 || H -0.095724 -2.905459 -1.300259 || H 1.130403 -3.123963 -0.023820 || H -0.600780 -3.299040 0.363493 || H 2.654042 3.505618 -0.290478 || H 4.711859 -1.752727 -0.534430 || C -1.200679 -0.138511 2.326979 || H -0.592514 0.771807 2.375248 || H -0.542105 -0.986424 2.527193 || H -1.972392 -0.077887 3.097203 || C -1.822533 -0.249237 0.961919 || C -3.140592 0.312004 0.752808 || H -3.642112 0.762794 1.599973 || C -3.774140 0.321078 -0.462549 || C -5.123121 0.924053 -0.699775 || H -5.052867 1.710808 -1.459498 || H -5.813049 0.163528 -1.082443 || H -5.535817 1.350129 0.216102 || O -3.219803 -0.218847 -1.555434 || H -2.312762 -0.582457 -1.267556 || H 4.091377 1.708483 -0.271000 =====================================================================2b-keto Thermal Free Energy = -771.511019 Coordinates: Atom XYZ C 2.885144 -1.257599 0.059754 || C 1.024729 0.025061 0.088564 || C 3.050462 0.989424 -0.110011 || N 1.714887 1.165024 -0.029044 || N 3.696239 -0.189794 -0.069268 || N 1.543332 -1.217735 0.136801 || N 3.808595 2.107914 -0.215344 || N 3.476240 -2.476944 0.141846 || H 3.354488 2.990034 -0.396404 || H 4.453937 -2.555152 -0.094592 || N -0.341513 0.065638 0.202428 || N -1.043119 1.215681 -0.063968 || H 4.791476 2.016493 -0.422075 || H 2.898190 -3.299671 0.059036 || C -3.071054 2.479487 -0.142070 || H -3.879911 2.259269 -0.849371 || H -2.410590 3.226805 -0.585703 || H -3.539373 2.899265 0.756476 || C -2.304085 1.231945 0.198243 || C -3.069258 0.100941 0.882623 || H -3.996939 0.501363 1.295713 || H -2.461790 -0.285817 1.711146 || C -3.370784 -1.077846 -0.045282 || C -4.796470 -1.294777 -0.470163 || H -5.192265 -0.384180 -0.934510 || H -4.869211 -2.132846 -1.164465 || H -5.414270 -1.488406 0.415025 || O -2.459628 -1.814265 -0.414035 || H -0.822870 -0.834268 0.157342 || H 4.691429 -0.267068 -0.129488 =====================================================================2b-enol Thermal Free Energy = -771.497227 Coordinates: Atom XYZ C -2.850531 -1.133153 -0.453570 || C -0.937189 0.035241 -0.207052 || C -2.876784 0.908034 0.518960 || N -1.538089 1.062260 0.390866 || N -3.584180 -0.165412 0.126433 || N -1.518755 -1.083625 -0.662861 || N -3.557511 1.932482 1.079099 || N -3.497385 -2.254866 -0.846371 || H -3.048308 2.703504 1.482767 || H -4.505817 -2.269145 -0.839348 || N 0.449519 0.050346 -0.338820 || N 1.100697 1.291412 -0.438271 || H -4.535266 1.819390 1.298187 || H -3.004557 -2.938152 -1.400758 || C 3.082692 2.559803 -0.782478 || H 3.807569 2.785872 0.007217 || H 2.352376 3.368445 -0.847337 || H 3.638749 2.510075 -1.726226 || C 2.395620 1.241287 -0.516442 || C 3.279466 0.075206 -0.404598 || H 4.203724 0.148392 -0.969386 || C 3.200126 -0.980243 0.452255 || C 4.274427 -2.019199 0.574644 || H 4.653297 -2.046549 1.602611 || H 3.863314 -3.010715 0.353787 || H 5.105454 -1.819150 -0.103000 || O 2.187251 -1.201029 1.323505 || H 1.387477 -0.698312 1.041177 || H 0.770147 -0.656652 -1.003209 || H -4.573200 -0.238811 0.254697 =====================================================================2b-enol-ring Thermal Free Energy = -771.511771 Coordinates: Atom XYZ C -3.438291 -0.552696 -0.003846 || C -1.181835 -0.493433 -0.004456 || C -2.350986 1.430105 -0.001214 || N -1.134535 0.844954 -0.003344 || N -3.534864 0.791528 0.001173 || N -2.292619 -1.255928 -0.005089 || N -2.377440 2.784618 -0.026155 || N -4.599232 -1.255207 -0.037871 || H -1.518926 3.292407 0.123265 || H -5.463542 -0.766082 0.139803 || N -0.011375 -1.199039 -0.001917 || N 1.202189 -0.577173 -0.001219 || H -3.254294 3.259990 0.123398 || H -4.568554 -2.248540 0.135786 || C 2.300548 -2.801883 0.006783 || H 3.321587 -3.185057 0.011230 || H 1.793520 -3.203130 -0.879455 || H 1.787606 -3.197899 0.891969 || C 2.295719 -1.292541 0.002524 || C 3.556715 -0.573237 0.002767 || H 4.468413 -1.157757 0.005660 || C 3.663759 0.789344 -0.000604 || C 4.963107 1.532079 -0.000822 || H 5.030744 2.176536 -0.885042 || H 5.028237 2.181608 0.879861 || H 5.812259 0.846400 0.002324 || O 2.584447 1.596192 -0.004195 || H 1.771773 1.006238 -0.004059 || H -0.090302 -2.209838 -0.003266 || H -4.411377 1.272879 0.006237 =====================================================================2b-ring Thermal Free Energy = -695.09786 Coordinates: Atom XYZ C -2.190473 -1.371496 0.017467 || C -0.361130 -0.062673 -0.001894 || C -2.409921 0.873817 -0.026027 || N -1.070769 1.063977 -0.029645 || N -3.027139 -0.319079 -0.004395 || N -0.839816 -1.305554 0.023130 || N -3.183548 1.980478 -0.031849 || N -2.740134 -2.605379 0.018886 || H -2.756548 2.888485 -0.128746 || H -3.739059 -2.707052 0.110837 || N 1.041013 0.079944 0.000840 || N 1.829376 -1.049696 -0.024103 || H -4.184745 1.891430 -0.110292 || H -2.147869 -3.413544 0.131245 || C 4.231625 -1.566700 -0.041203 || H 4.860647 -1.398946 -0.922304 || H 3.872018 -2.598272 -0.062171 || H 4.867327 -1.437089 0.841527 || C 3.079051 -0.610822 -0.016330 || C 3.119753 0.811525 0.015810 || H 3.994549 1.446333 0.030806 || C 1.812236 1.239212 0.026028 || C 1.318458 2.650735 0.063412 || H 0.719554 2.896159 -0.816992 || H 0.690258 2.839365 0.937482 || H 2.185824 3.314732 0.099516 || H -4.022428 -0.416029 -0.004537 =====================================================================3b-keto Thermal Free Energy = -1002.487281 Coordinates: Atom XYZ C 3.215790 0.135316 -0.738232 || C 1.168363 -0.158064 0.170841 || C 2.711541 -1.802070 0.304237 || N 1.461215 -1.396217 0.600185 || N 3.634911 -1.088938 -0.364899 || N 2.003053 0.662286 -0.493175 || N 3.058846 -3.054865 0.694222 || N 4.088694 0.897184 -1.447191 || H 2.458172 -3.542777 1.341396 || H 5.056032 0.612766 -1.483796 || N -0.112677 0.305389 0.390454 || N -0.890714 -0.316503 1.428743 || H 4.029364 -3.325684 0.643812 || H 3.873977 1.873741 -1.582183 || C -2.419053 -1.982640 2.152079 || H -3.473215 -2.037734 1.862828 || H -2.327829 -1.437859 3.093245 || H -2.066397 -3.010539 2.298174 || C -1.612186 -1.318219 1.071644 || C -1.702950 -1.908466 -0.315189 || H -1.487531 -2.982842 -0.272108 || H -0.953115 -1.467820 -0.979187 || C -3.058251 -1.699901 -0.989465 || C -3.338993 -2.565797 -2.193521 || H -3.532735 -3.591719 -1.856687 || H -4.211150 -2.194032 -2.733426 || H -2.470090 -2.606678 -2.858285 || O -3.856411 -0.865006 -0.586084 || C -0.414021 1.710161 0.260740 || C -0.152185 2.591286 1.316030 || C -1.011952 2.172193 -0.913273 || C -0.482252 3.942293 1.186750 || H 0.305811 2.217883 2.226338 || C -1.332862 3.527324 -1.042487 || H -1.215638 1.473425 -1.718294 || C -1.070141 4.413220 0.006806 || H -0.277710 4.627030 2.004534 || H -1.791659 3.886779 -1.958741 || H -1.323871 5.464489 -0.092010 || H 4.550499 -1.436539 -0.567070 =====================================================================3b-enol Thermal Free Energy = -1002.468955 Coordinates: Atom XYZ C -3.163160 0.915075 -0.449790 || C -1.253701 -0.127121 0.139764 || C -3.199374 -1.262868 0.145414 || N -1.863900 -1.294960 0.351706 || N -3.902890 -0.190918 -0.260017 || N -1.829602 1.011367 -0.252216 || N -3.877094 -2.416033 0.341991 || N -3.799277 2.026303 -0.886056 || H -3.402544 -3.204892 0.753370 || H -4.807299 2.039715 -0.914596 || N 0.155227 -0.126856 0.274876 || N 0.607648 -0.992891 1.345509 || H -4.884692 -2.413230 0.303012 || H -3.297632 2.900717 -0.914455 || C 2.251415 -2.307155 2.411485 || H 2.452222 -3.358664 2.180822 || H 1.519720 -2.243436 3.218273 || H 3.194350 -1.863851 2.753111 || C 1.757851 -1.575737 1.180540 || C 2.665003 -1.651202 0.035231 || H 3.689546 -1.893501 0.298743 || C 2.394281 -1.665404 -1.300160 || C 3.436179 -1.941863 -2.341835 || H 3.145869 -2.814133 -2.938490 || H 3.512033 -1.090764 -3.028062 || H 4.413532 -2.128087 -1.894958 || O 1.173486 -1.476105 -1.838158 || H 0.595502 -1.050971 -1.151951 || C 0.823148 1.169281 0.274271 || C 1.271359 1.715116 -0.929965 || C 1.026334 1.853592 1.478037 || C 1.918636 2.954782 -0.932198 || H 1.109538 1.181270 -1.860139 || C 1.680869 3.087294 1.470990 || H 0.675904 1.420615 2.408581 || C 2.128034 3.642101 0.266610 || H 2.263605 3.376540 -1.871508 || H 1.835977 3.616911 2.406358 || H 2.636101 4.601802 0.263889 || H -4.891648 -0.214643 -0.407652 =====================================================================3b-enol-ring Thermal Free Energy = -1002.48919 Coordinates: Atom XYZ C -3.390608 -0.723757 -0.263961 || C -1.170123 -0.492928 0.081924 || C -2.113558 -2.544813 0.115767 || N -0.989240 -1.813524 0.242469 || N -3.345757 -2.062281 -0.127758 || N -2.339559 0.112096 -0.185912 || N -1.994990 -3.886376 0.282425 || N -4.609216 -0.164464 -0.481905 || H -1.071370 -4.291601 0.299161 || H -5.376407 -0.767844 -0.737722 || N -0.054017 0.310798 0.222692 || N 1.196274 -0.325144 0.035252 || H -2.774951 -4.477080 0.036866 || H -4.649105 0.802533 -0.767114 || C 1.867108 0.615776 2.240995 || H 2.584427 0.313351 3.006235 || H 0.850119 0.454924 2.606287 || H 1.988286 1.691534 2.068687 || C 2.102702 -0.150173 0.966670 || C 3.407192 -0.729031 0.731101 || H 4.168034 -0.594675 1.489624 || C 3.730187 -1.427850 -0.404230 || C 5.082141 -2.010234 -0.672598 || H 5.002318 -3.092902 -0.821603 || H 5.495969 -1.584933 -1.594054 || H 5.771421 -1.813811 0.150090 || O 2.840475 -1.643571 -1.380341 || H 1.973711 -1.196236 -1.082451 || C -0.098005 1.727182 -0.019729 || C 0.614376 2.275583 -1.093616 || C -0.817972 2.563595 0.841784 || C 0.596880 3.656739 -1.307211 || H 1.178737 1.625029 -1.753065 || C -0.842362 3.941018 0.614435 || H -1.356939 2.133877 1.678942 || C -0.133733 4.493734 -0.458306 || H 1.150697 4.075235 -2.142496 || H -1.406086 4.583340 1.284629 || H -0.147490 5.566253 -0.627301 || H -4.154973 -2.645216 -0.200945 =====================================================================5b-keto Thermal Free Energy = -1108.539231 Coordinates: Atom XYZ C 2.642531 -1.398823 0.050934 || C 0.840274 -0.066116 -0.139782 || C 0.659272 -2.261469 -0.599912 || N 0.041833 -1.060369 -0.519183 || N 1.952917 -2.491677 -0.320375 || N 2.138013 -0.146931 0.147529 || N -0.095789 -3.303740 -1.008226 || N 3.945944 -1.557203 0.364233 || H -1.092539 -3.179258 -1.106080 || H 4.392030 -2.447682 0.206625 || N 0.213678 1.193634 -0.008854 || N -0.885074 1.475446 -0.905614 || C 1.007759 2.360532 0.193845 || H 0.284284 -4.237250 -0.973152 || H 4.514300 -0.746406 0.554697 || C -3.192320 1.391039 -1.424076 || H -3.687556 0.454508 -1.697851 || H -2.845732 1.904557 -2.322353 || H -3.934175 2.012561 -0.909746 || C -2.047350 1.098689 -0.498862 || C -2.352493 0.441532 0.821768 || H -3.197449 0.972133 1.285012 || H -1.506189 0.534844 1.504542 || C -2.785528 -1.029790 0.753971 || C -2.583048 -1.811887 2.028759 || H -3.082778 -2.779601 1.964623 || H -1.509201 -1.964141 2.188679 || H -2.957970 -1.248626 2.890198 || O -3.293832 -1.525766 -0.239862 || F 0.203149 3.437442 0.308321 || F 1.730364 2.283423 1.327183 || F 1.876533 2.637292 -0.818790 || H 2.367986 -3.399298 -0.383156 =====================================================================5b-enol Thermal Free Energy = -1108.522656 Coordinates: Atom XYZ C -3.177210 -0.006199 -0.263177 || C -0.963083 0.028790 0.108233 || C -2.086954 -1.904147 0.304916 || N -0.890559 -1.269635 0.372380 || N -3.256123 -1.322370 -0.013602 || N -2.039775 0.733952 -0.203169 || N -2.095282 -3.222389 0.581149 || N -4.308202 0.644745 -0.594365 || H -1.231108 -3.699936 0.784851 || H -5.186516 0.150449 -0.622778 || N 0.310892 0.702489 0.135668 || N 1.044792 0.412346 1.373405 || C 0.310419 2.131202 -0.060622 || H -2.951278 -3.749238 0.502165 || H -4.286261 1.637550 -0.768074 || C 2.768399 -0.535751 2.634455 || H 2.799755 -1.605665 2.867316 || H 2.217552 -0.014319 3.417547 || H 3.802044 -0.174351 2.616042 || C 2.118513 -0.319742 1.280376 || C 2.832268 -0.978670 0.194008 || H 3.696356 -1.528609 0.549890 || C 2.666741 -1.053151 -1.162297 || C 3.604314 -1.836607 -2.031722 || H 3.047098 -2.612229 -2.569102 || H 4.048647 -1.176820 -2.785191 || H 4.400270 -2.305478 -1.453015 || O 1.698913 -0.468968 -1.878408 || H 1.101624 0.023609 -1.259937 || F -0.368861 2.832702 0.874207 || F -0.188130 2.454257 -1.267764 || F 1.586574 2.571763 -0.026092 || H -4.116384 -1.830032 -0.060829 =====================================================================5b-enol-ring Thermal Free Energy = -1108.544317 Coordinates: Atom XYZ C -3.340346 -0.378241 -0.289493 || C -1.145535 -0.036133 0.072229 || C -1.954255 -2.134158 0.020957 || N -0.872775 -1.336053 0.176269 || N -3.210010 -1.713515 -0.207776 || N -2.334084 0.516282 -0.167684 || N -1.749224 -3.464873 0.125270 || N -4.577863 0.118344 -0.502636 || H -0.807847 -3.818771 0.196930 || H -5.340934 -0.510577 -0.699695 || N -0.052435 0.833791 0.266151 || N 1.244998 0.319420 -0.028730 || C -0.176486 2.220971 -0.037531 || H -2.503610 -4.103035 -0.075722 || H -4.698091 1.106911 -0.660206 || C 1.399759 -0.183912 2.404425 || H 0.630886 -0.958873 2.494683 || H 0.937021 0.769564 2.669964 || H 2.204132 -0.405512 3.107071 || C 1.917095 -0.160474 0.992024 || C 3.216736 -0.720869 0.714091 || H 3.789650 -1.111461 1.545036 || C 3.757006 -0.800637 -0.546155 || C 5.095343 -1.399108 -0.842248 || H 4.983272 -2.235112 -1.541692 || H 5.738637 -0.655001 -1.324902 || H 5.582396 -1.756424 0.066078 || O 3.116433 -0.343997 -1.625659 || H 2.228624 0.026913 -1.305648 || F -0.448840 2.485972 -1.347906 || F 0.982508 2.850926 0.243042 || F -1.139179 2.817087 0.692219 || H -3.982148 -2.340912 -0.308647 =====================================================================6b-keto Thermal Free Energy = -863.724755 Coordinates: Atom XYZ C 2.926785 -0.293690 0.129182 || C 0.859583 0.592483 -0.121993 || C 1.251063 -1.560753 -0.694264 || N 0.358354 -0.557450 -0.605930 || N 2.548427 -1.497004 -0.340939 || N 2.139648 0.790152 0.251138 || N 0.792805 -2.750391 -1.157061 || N 4.216776 -0.168783 0.538271 || H -0.132423 -2.794040 -1.556205 || H 4.873335 -0.890760 0.281811 || N -0.006139 1.650423 0.032465 || N -1.195313 1.691262 -0.753937 || H 1.454520 -3.478212 -1.379231 || H 4.575216 0.757214 0.717374 || C -3.460226 1.101814 -1.162224 || H -3.739785 0.104060 -1.514180 || H -3.315419 1.767385 -2.015263 || H -4.289591 1.471404 -0.547616 || C -2.208013 1.015281 -0.336585 || C -2.250837 0.198693 0.930586 || H -3.162306 0.466461 1.486132 || H -1.401759 0.445639 1.570842 || C -2.326599 -1.322085 0.749046 || C -1.810245 -2.133898 1.912559 || H -2.067510 -3.186790 1.787213 || H -0.720971 -2.026334 1.969314 || H -2.218870 -1.755037 2.855786 || O -2.816810 -1.845623 -0.240537 || C 0.520117 3.005077 0.253529 || N 0.930596 4.061706 0.425959 || H 3.174204 -2.272942 -0.420462 =====================================================================6b-enol Thermal Free Energy = -863.709965 Coordinates: Atom XYZ C -3.076262 -0.927229 -0.095501 || C -1.033870 -0.023762 -0.296383 || C -2.702425 1.216754 0.530716 || N -1.385363 1.150670 0.202541 || N -3.583820 0.210293 0.409037 || N -1.788315 -1.098824 -0.486257 || N -3.147061 2.388383 1.021115 || N -3.902643 -1.980319 -0.233604 || H -2.509864 3.160754 1.138673 || H -4.874452 -1.896860 0.021634 || N 0.346216 -0.175003 -0.617890 || N 1.030689 1.022730 -1.060232 || C 0.736197 -1.331366 -1.194346 || H -4.110697 2.486489 1.301018 || H -3.559534 -2.844549 -0.623203 || C 2.985394 2.281043 -1.430467 || H 3.494898 2.877214 -0.666924 || H 2.265236 2.902894 -1.964063 || H 3.747458 1.934156 -2.137687 || C 2.303151 1.090264 -0.797326 || C 3.182143 0.207938 -0.032477 || H 4.214210 0.221152 -0.367207 || C 2.965122 -0.469970 1.127676 || C 4.045899 -1.218498 1.845965 || H 4.179837 -0.808445 2.853061 || H 3.756859 -2.269388 1.957474 || H 4.993847 -1.164430 1.310201 || O 1.798030 -0.526753 1.806344 || H 1.073444 -0.145986 1.282147 || N 1.152638 -2.302301 -1.688512 || H -4.543956 0.300577 0.673590 =====================================================================6b-enol-ring Thermal Free Energy = -863.727679 Coordinates: Atom XYZ C -3.403342 0.103673 -0.208697 || C -1.174883 0.318714 -0.056251 || C -2.081667 -1.728634 -0.062005 || N -0.947077 -0.986257 0.001681 || N -3.328272 -1.238500 -0.164659 || N -2.343908 0.945522 -0.162714 || N -1.934534 -3.066623 -0.009290 || N -4.626412 0.661389 -0.300940 || H -1.011832 -3.470783 0.030230 || H -5.441881 0.075099 -0.388436 || N -0.045738 1.159585 0.023722 || N 1.274055 0.647733 -0.155034 || C -0.170750 2.479288 -0.165535 || H -2.741062 -3.666482 -0.087368 || H -4.719250 1.661889 -0.382930 || C 1.250867 0.243620 2.304757 || H 0.507267 -0.557300 2.382536 || H 0.736731 1.190329 2.487748 || H 2.007816 0.089555 3.074645 || C 1.872164 0.215019 0.935326 || C 3.190857 -0.339600 0.776552 || H 3.702728 -0.691191 1.662795 || C 3.827894 -0.462823 -0.435448 || C 5.189475 -1.057898 -0.600714 || H 5.139255 -1.918492 -1.276962 || H 5.863923 -0.324597 -1.056544 || H 5.603777 -1.378557 0.355941 || O 3.273440 -0.057083 -1.579401 || H 2.363058 0.318542 -1.355629 || N -0.200238 3.638003 -0.308992 || H -4.136874 -1.825461 -0.205148 =====================================================================1c-keto Thermal Free Energy = -1300.232012 Coordinates: Atom XYZ C -5.119644 -0.669753 0.388738 || C -2.939951 -0.151250 0.095254 || C -3.662160 -2.250142 -0.290691 || N -2.621506 -1.390479 -0.284674 || N -4.933606 -1.951169 0.031932 || N -4.158542 0.277957 0.438664 || N -3.403143 -3.519299 -0.680985 || N -6.367748 -0.294383 0.749608 || H -2.446117 -3.808784 -0.811776 || H -7.135462 -0.933916 0.613401 || N -1.918536 0.820862 0.118841 || N -0.695022 0.354942 -0.164857 || C -2.217941 2.182419 0.589522 || H -2.281409 2.888190 -0.240526 || H -3.173208 2.152500 1.104004 || H -1.440425 2.492357 1.286379 || H -4.119502 -4.222528 -0.584977 || H -6.564639 0.682400 0.904466 || C 0.638883 2.488749 -0.545795 || C 0.403243 0.986324 -0.394378 || C 1.605762 0.103026 -0.666695 || H 2.085904 0.371296 -1.614024 || H 1.236728 -0.921169 -0.777184 || C 2.654815 0.123610 0.445741 || O 2.465624 0.785268 1.463213 || C 3.897975 -0.686501 0.270701 || C 4.132734 -1.470292 -0.873092 || C 4.863482 -0.662426 1.294007 || C 5.309441 -2.213045 -0.989165 || H 3.406186 -1.510440 -1.676870 || C 6.037523 -1.402682 1.175940 || H 4.678022 -0.056649 2.174415 || C 6.262763 -2.180129 0.032961 || H 5.480693 -2.815656 -1.875687 || H 6.776788 -1.376183 1.970678 || H 7.177649 -2.757844 -0.059474 || F 1.864224 2.726151 -1.078313 || F 0.589623 3.202300 0.609548 || F -0.259075 3.058301 -1.396203 || H -5.673963 -2.622964 0.008198 =====================================================================1c-enol Thermal Free Energy = -1300.227447 Coordinates: Atom XYZ C -4.226796 -1.640583 -0.584869 || C -2.378834 -0.376227 -0.341996 || C -3.969093 -0.346316 1.249673 || N -2.761922 0.106413 0.839160 || N -4.740735 -1.223802 0.583894 || N -3.045886 -1.236438 -1.110471 || N -4.423411 0.111643 2.434969 || N -4.936452 -2.541457 -1.297588 || H -3.904181 0.819170 2.930963 || H -5.866895 -2.791887 -1.000239 || N -1.088285 0.008316 -0.788797 || N -0.770292 1.347560 -0.410412 || C -0.773552 -0.255464 -2.215468 || H 0.274340 -0.010472 -2.384271 || H -0.939158 -1.310445 -2.421129 || H -1.407522 0.351036 -2.869405 || H -5.342290 -0.150020 2.756749 || H -4.626886 -2.799802 -2.221765 || C 0.715157 3.119590 0.006756 || C 0.482863 1.621849 -0.235221 || C 1.709643 0.853645 -0.203362 || H 2.610863 1.446381 -0.287675 || C 1.893558 -0.479765 0.071495 || O 0.899738 -1.336540 0.336895 || C 3.238464 -1.094620 0.161947 || C 3.406184 -2.280548 0.900974 || C 4.358398 -0.529307 -0.476267 || C 4.664408 -2.873223 1.014498 || H 2.550062 -2.727844 1.392751 || C 5.613080 -1.127628 -0.365085 || H 4.251384 0.363827 -1.082466 || C 5.772238 -2.298996 0.383679 || H 4.778704 -3.782827 1.596299 || H 6.464935 -0.683633 -0.870994 || H 6.750567 -2.762225 0.469443 || F -0.403206 3.862399 -0.023391 || F 1.560485 3.631591 -0.929842 || F 1.302861 3.332845 1.214258 || H 0.025478 -0.930766 0.061192 || H -5.623983 -1.539773 0.930354 =====================================================================1c-enol-ring Thermal Free Energy = -1300.237747 Coordinates: Atom XYZ C 4.700231 -0.940449 0.299436 || C 2.577476 -0.180843 0.443734 || C 3.110334 -1.762238 -1.076708 || N 2.149679 -0.980737 -0.544965 || N 4.403861 -1.782878 -0.707300 || N 3.831432 -0.122128 0.922827 || N 2.731734 -2.620827 -2.055855 || N 5.981015 -0.936841 0.747322 || H 1.816597 -2.515952 -2.466938 || H 6.685541 -1.412255 0.203963 || N 1.660792 0.698961 0.991067 || N 0.298896 0.359701 0.787597 || C 1.897577 1.265473 2.325449 || H 1.703292 0.524673 3.111688 || H 2.932512 1.594496 2.386066 || H 1.233742 2.119411 2.459711 || H 3.444058 -3.104212 -2.581584 || H 6.272840 -0.203262 1.375244 || C 0.179512 2.347997 -0.708449 || C -0.419279 1.126791 0.012474 || C -1.804812 0.844827 -0.196608 || H -2.364278 1.481600 -0.862339 || C -2.430733 -0.231225 0.408449 || O -1.758732 -1.058369 1.206071 || C -3.856461 -0.568861 0.224587 || C -4.320482 -1.839299 0.615091 || C -4.770454 0.348157 -0.328982 || C -5.660298 -2.187384 0.442969 || H -3.624582 -2.550823 1.044099 || C -6.109197 -0.002556 -0.495661 || H -4.448682 1.343479 -0.614679 || C -6.558826 -1.271535 -0.113157 || H -6.002035 -3.173401 0.742637 || H -6.803116 0.717322 -0.918441 || H -7.602281 -1.541684 -0.244459 || F 0.658535 3.260268 0.170217 || F -0.743959 2.988523 -1.463750 || F 1.188269 2.005979 -1.537835 || H -0.793547 -0.733206 1.240479 || H 5.084786 -2.372045 -1.142298 =====================================================================2c-keto Thermal Free Energy = -1260.96221 Coordinates: Atom XYZ C -5.221152 -0.175317 0.359785 || C -3.003948 -0.120599 -0.031702 || C -4.101092 -2.074066 -0.148090 || N -2.916464 -1.428153 -0.260818 || N -5.279692 -1.504494 0.158695 || N -4.103038 0.577530 0.280005 || N -4.093056 -3.404267 -0.379704 || N -6.375641 0.463807 0.649389 || H -3.215645 -3.880520 -0.520427 || H -7.210718 -0.074107 0.822877 || N -1.862033 0.662915 -0.111791 || N -0.662992 0.132261 -0.384666 || H -4.929784 -3.944182 -0.221843 || H -6.353056 1.436820 0.912907 || C 0.403872 2.359367 -0.326190 || C 0.401600 0.847467 -0.480642 || C 1.699870 0.153429 -0.796141 || H 2.220522 0.654903 -1.620156 || H 1.461067 -0.857254 -1.141798 || C 2.642132 0.055202 0.408833 || O 2.286640 0.484584 1.502847 || C 3.979384 -0.579324 0.219997 || C 4.395453 -1.106489 -1.015655 || C 4.849020 -0.651984 1.324028 || C 5.656028 -1.693149 -1.142570 || H 3.746008 -1.067311 -1.883075 || C 6.106999 -1.235696 1.194851 || H 4.523434 -0.244759 2.275173 || C 6.513018 -1.757685 -0.039853 || H 5.967640 -2.098094 -2.100283 || H 6.771557 -1.285341 2.051949 || H 7.493830 -2.212721 -0.140971 || F -0.352897 2.958751 -1.291070 || F 1.641547 2.884679 -0.415412 || F -0.123480 2.761775 0.863205 || H -2.001258 1.650730 0.083269 || H -6.129940 -2.025823 0.231451 =====================================================================2c-enol Thermal Free Energy = -1260.953677 Coordinates: Atom XYZ C -3.678558 -2.299649 -0.353085 || C -2.351568 -0.496832 -0.104731 || C -4.563274 -0.298087 0.220235 || N -3.356043 0.315024 0.215380 || N -4.785150 -1.596004 -0.051436 || N -2.424910 -1.800722 -0.401147 || N -5.634285 0.469869 0.512600 || N -3.828458 -3.617156 -0.613522 || H -5.500113 1.428011 0.795885 || H -4.755973 -4.003604 -0.698306 || N -1.057163 0.001922 -0.129732 || N -0.804118 1.317674 -0.043393 || H -6.544727 0.046842 0.604753 || H -3.040954 -4.149945 -0.949194 || C 0.581592 3.232487 -0.139450 || C 0.422179 1.724340 -0.145828 || C 1.653135 0.951675 -0.309661 || H 2.374925 1.338182 -1.019953 || C 2.017466 -0.136343 0.424311 || O 1.301286 -0.604626 1.482842 || C 3.243921 -0.923718 0.178858 || C 3.841075 -1.640651 1.231897 || C 3.832637 -0.973065 -1.098285 || C 5.009527 -2.372739 1.014860 || H 3.393402 -1.612584 2.218794 || C 5.001205 -1.704131 -1.310129 || H 3.365467 -0.459753 -1.932363 || C 5.595031 -2.405204 -0.254492 || H 5.463203 -2.915783 1.838480 || H 5.440711 -1.737184 -2.302374 || H 6.502436 -2.977488 -0.422487 || F -0.581807 3.906611 -0.086962 || F 1.240102 3.656329 -1.256529 || F 1.332054 3.650401 0.918939 || H 0.623281 0.028781 1.763823 || H -0.342881 -0.646458 -0.456101 || H -5.697531 -2.004836 -0.031006 =====================================================================2c-enol-ring Thermal Free Energy = -1260.96003 Coordinates: Atom XYZ C 4.930260 -0.584157 -0.024311 || C 2.737412 -0.075575 -0.002528 || C 3.374714 -2.228208 -0.052193 || N 2.345261 -1.350068 -0.027350 || N 4.680449 -1.906841 -0.054049 || N 3.994924 0.387836 0.001440 || N 3.056130 -3.540335 -0.063404 || N 6.225089 -0.195805 0.000576 || H 2.091004 -3.819369 -0.146957 || H 6.950237 -0.883216 -0.135315 || N 1.774084 0.912077 0.020202 || N 0.468152 0.592118 0.017010 || H 3.783508 -4.231100 -0.164183 || H 6.451336 0.782071 -0.096244 || C -0.222195 2.963842 0.063919 || C -0.499576 1.465662 0.032830 || C -1.869139 1.017833 0.023670 || H -2.642291 1.769028 0.072406 || C -2.228163 -0.307662 -0.016694 || O -1.310827 -1.292195 -0.033696 || C -3.625966 -0.786467 -0.023435 || C -3.903775 -2.121028 0.327915 || C -4.697914 0.056255 -0.375728 || C -5.217255 -2.593112 0.343317 || H -3.086796 -2.780683 0.596670 || C -6.008351 -0.419558 -0.360802 || H -4.512649 1.079658 -0.683859 || C -6.274889 -1.745150 0.001313 || H -5.413578 -3.623650 0.623933 || H -6.821682 0.242931 -0.641169 || H -7.296389 -2.113332 0.010833 || F 0.514785 3.308253 1.155943 || F -1.340227 3.711624 0.086429 || F 0.502244 3.354456 -1.020939 || H -0.403000 -0.878722 -0.006490 || H 2.109514 1.870093 0.038113 || H 5.406572 -2.594063 -0.075743 =====================================================================2c-ring Thermal Free Energy = -1184.550591 Coordinates: Atom XYZ C -1.996190 -2.879565 -0.506177 || C -0.781175 -1.083823 0.056278 || C -2.823524 -1.347204 0.941043 || N -1.690777 -0.597036 0.885645 || N -3.019801 -2.495971 0.274534 || N -0.837963 -2.187067 -0.672696 || N -3.812686 -0.896575 1.733918 || N -2.119620 -4.031618 -1.189750 || H -3.680692 -0.056160 2.275097 || H -2.967505 -4.572799 -1.119860 || N 0.429402 -0.326581 -0.048836 || N 1.606906 -0.993670 -0.006317 || H -4.653705 -1.440369 1.851579 || H -1.375521 -4.341303 -1.795513 || C 3.974754 -0.402665 0.114387 || C 2.528377 -0.037452 0.012955 || C 1.966043 1.255241 -0.018010 || H 2.475254 2.205724 -0.058918 || C 0.597294 1.045182 -0.062085 || C -0.475704 2.045018 -0.212306 || C -1.474315 1.909062 -1.192031 || C -0.460031 3.195444 0.593473 || C -2.445199 2.898786 -1.349781 || H -1.485066 1.038465 -1.840680 || C -1.432490 4.184952 0.431510 || H 0.305679 3.306822 1.355142 || C -2.429170 4.038310 -0.537873 || H -3.210040 2.783243 -2.111859 || H -1.412529 5.066371 1.065362 || H -3.185643 4.807176 -0.663181 || F 4.373452 -0.576131 1.406891 || F 4.763609 0.572655 -0.401953 || F 4.271122 -1.552001 -0.535412 || H -3.864131 -3.025971 0.353313 =====================================================================3c-keto Thermal Free Energy = -1491.930108 Coordinates: Atom XYZ C -4.609471 1.624634 -0.583978 || C -2.519997 1.007284 -0.006217 || C -3.151226 3.158776 0.200379 || N -2.175215 2.240145 0.370818 || N -4.389764 2.910978 -0.261586 || N -3.704470 0.626707 -0.492778 || N -2.861855 4.431241 0.554408 || N -5.844714 1.293586 -1.027171 || H -1.914588 4.674051 0.800035 || H -6.499949 2.027102 -1.250539 || N -1.561874 -0.008849 0.162139 || N -0.268824 0.448225 0.225649 || H -3.522285 5.165850 0.352257 || H -5.998882 0.371504 -1.405555 || C 0.717515 -1.525666 1.465387 || C 0.733190 -0.191881 0.711337 || C 2.058945 0.536052 0.654410 || H 2.502216 0.610934 1.653335 || H 1.854569 1.556951 0.317181 || C 3.070879 -0.101823 -0.298153 || O 2.754856 -1.083613 -0.964991 || C 4.431215 0.503721 -0.404213 || C 5.367077 -0.097494 -1.265999 || C 4.804292 1.650102 0.319845 || C 6.647647 0.434055 -1.399622 || H 5.074143 -0.981370 -1.822245 || C 6.087582 2.182772 0.182755 || H 4.103891 2.136515 0.989669 || C 7.010297 1.576446 -0.674961 || H 7.363244 -0.037987 -2.065821 || H 6.365551 3.068817 0.744881 || H 8.008301 1.991668 -0.779118 || F 1.859210 -1.664008 2.189146 || F 0.626827 -2.627101 0.688461 || F -0.305568 -1.572828 2.355589 || C -1.895083 -1.362132 -0.230623 || C -2.670240 -2.165631 0.607360 || C -1.461607 -1.834937 -1.472713 || C -3.008324 -3.458190 0.200816 || H -3.005285 -1.778884 1.563549 || C -1.793759 -3.131987 -1.869587 || H -0.872520 -1.193591 -2.120781 || C -2.567428 -3.944864 -1.034551 || H -3.611891 -4.084895 0.850310 || H -1.456528 -3.502135 -2.833022 || H -2.828493 -4.951689 -1.346413 || H -5.086600 3.621842 -0.356941 =====================================================================3c-enol Thermal Free Energy = -1491.923675 Coordinates: Atom XYZ C 4.145556 -1.449131 -0.687674 || C 2.304317 -0.191199 -0.398197 || C 3.803115 0.375944 -1.975599 || N 2.622925 0.655889 -1.373435 || N 4.599749 -0.665745 -1.680340 || N 2.999641 -1.251233 0.006090 || N 4.207505 1.219010 -2.947872 || N 4.883301 -2.529534 -0.353791 || H 3.607603 1.976218 -3.236011 || H 5.794703 -2.657254 -0.765965 || N 1.039377 0.023162 0.222065 || N 0.716663 1.415730 0.305671 || H 5.045583 1.019456 -3.471521 || H 4.623878 -3.079318 0.450672 || C -0.772545 3.211792 0.584924 || C -0.541942 1.719798 0.308799 || C -1.771648 0.988902 0.090873 || H -2.658701 1.465933 0.485875 || C -1.972193 -0.108203 -0.707564 || O -0.989443 -0.722030 -1.385405 || C -3.310378 -0.690238 -0.958661 || C -3.503293 -1.523294 -2.076724 || C -4.401504 -0.439541 -0.105069 || C -4.757040 -2.075793 -2.341872 || H -2.670565 -1.728298 -2.739302 || C -5.651405 -0.996828 -0.371006 || H -4.276424 0.171450 0.782293 || C -5.835721 -1.814083 -1.491928 || H -4.890220 -2.710329 -3.212826 || H -6.479786 -0.799502 0.302429 || H -6.810412 -2.246567 -1.696852 || F -1.598153 3.379480 1.654248 || F -1.380851 3.813643 -0.471515 || F 0.349742 3.903875 0.840384 || H -0.110930 -0.474844 -0.991554 || C 0.774882 -0.702892 1.464249 || C 0.137296 -1.943094 1.419131 || C 1.162634 -0.146308 2.687867 || C -0.108159 -2.636117 2.608623 || H -0.157402 -2.370061 0.466895 || C 0.905740 -0.839209 3.872361 || H 1.660976 0.816934 2.710369 || C 0.271517 -2.086143 3.835803 || H -0.601348 -3.602642 2.571803 || H 1.208011 -0.407710 4.821797 || H 0.075200 -2.624350 4.758139 || H 5.459244 -0.842977 -2.159775 =====================================================================3c-enol-ring Thermal Free Energy = -1491.934907 Coordinates: Atom XYZ C 4.112042 1.882631 -0.504401 || C 2.144224 0.837672 -0.155247 || C 2.256935 3.088174 -0.055837 || N 1.486084 1.985904 0.049436 || N 3.575539 3.103007 -0.319133 || N 3.445875 0.713143 -0.449128 || N 1.639149 4.284846 0.095298 || N 5.444702 1.821468 -0.747474 || H 0.692650 4.303777 0.443384 || H 5.939878 2.673605 -0.962435 || N 1.412985 -0.337421 -0.015781 || N 0.003842 -0.188085 -0.135503 || H 2.201372 5.118388 0.176246 || H 5.843972 0.944162 -1.044834 || C -0.132724 -0.723356 2.300328 || C -0.734056 -0.377591 0.926408 || C -2.154922 -0.259754 0.840399 || H -2.736456 -0.403038 1.736291 || C -2.794946 0.062166 -0.344555 || O -2.104133 0.291114 -1.458586 || C -4.258686 0.195599 -0.482018 || C -4.791066 0.819396 -1.626280 || C -5.142294 -0.289904 0.501180 || C -6.170259 0.964743 -1.776151 || H -4.118812 1.194362 -2.389198 || C -6.519847 -0.145634 0.345533 || H -4.763325 -0.797992 1.380994 || C -7.039057 0.483869 -0.791519 || H -6.566025 1.453692 -2.661030 || H -7.188677 -0.530495 1.109074 || H -8.112708 0.594646 -0.909786 || F 0.494500 -1.921676 2.278610 || F -1.085031 -0.801969 3.259782 || F 0.758407 0.201901 2.715354 || H -1.117152 0.184647 -1.231362 || C 1.920596 -1.587770 -0.531932 || C 1.441464 -2.100450 -1.742617 || C 2.877674 -2.293997 0.202450 || C 1.925965 -3.322794 -2.217253 || H 0.695696 -1.551166 -2.306786 || C 3.368911 -3.507272 -0.284654 || H 3.233487 -1.890311 1.143661 || C 2.892464 -4.027305 -1.493089 || H 1.550931 -3.718713 -3.156384 || H 4.116055 -4.050361 0.286407 || H 3.269253 -4.975310 -1.865172 || H 4.110298 3.946321 -0.372563 =====================================================================5c-keto Thermal Free Energy = -1597.987331 Coordinates: Atom XYZ C 4.604193 -1.367914 0.438671 || C 2.579801 -0.492489 -0.052764 || C 3.318005 -2.314861 -1.152720 || N 2.325986 -1.415355 -0.982999 || N 4.478163 -2.346846 -0.472238 || N 3.685862 -0.410814 0.693608 || N 3.111919 -3.284291 -2.073540 || N 5.753340 -1.317565 1.149880 || H 2.312265 -3.221231 -2.684592 || H 6.412777 -2.077187 1.078772 || N 1.593560 0.482234 0.204321 || N 0.523139 0.421587 -0.598842 || C 1.861064 1.551300 1.179288 || H 3.869987 -3.901964 -2.319977 || H 5.828970 -0.673018 1.921689 || C -0.983587 2.426385 -1.032563 || C -0.606914 1.034214 -0.526882 || C -1.675635 0.316144 0.274762 || H -2.083353 0.964207 1.058164 || H -1.191126 -0.525152 0.779580 || C -2.827894 -0.224673 -0.572744 || O -2.813404 -0.092950 -1.793921 || C -3.954377 -0.924168 0.115811 || C -3.988282 -1.108823 1.509531 || C -5.015359 -1.417112 -0.666022 || C -5.062100 -1.772238 2.106680 || H -3.184154 -0.742027 2.137529 || C -6.086604 -2.077270 -0.068595 || H -4.984815 -1.272553 -1.740568 || C -6.111844 -2.256204 1.320255 || H -5.078307 -1.910506 3.183252 || H -6.900956 -2.452670 -0.680745 || H -6.946490 -2.771209 1.786572 || F -2.167109 2.821461 -0.499096 || F -1.126928 2.534423 -2.379478 || F -0.069646 3.364258 -0.659714 || F 1.491853 2.733424 0.641918 || F 1.201072 1.341427 2.338109 || F 3.188785 1.563701 1.423220 || H 5.183601 -3.037721 -0.630506 =====================================================================5c-enol Thermal Free Energy = -1597.974338 Coordinates: Atom XYZ C -3.441119 -2.111783 0.466348 || C -1.929560 -0.500217 0.088758 || C -1.956169 -1.539698 2.073618 || N -1.377402 -0.595753 1.287047 || N -2.984191 -2.323967 1.710698 || N -2.944619 -1.192061 -0.401478 || N -1.450231 -1.692843 3.310804 || N -4.472220 -2.860195 0.034128 || H -0.675468 -1.123261 3.613623 || H -4.893837 -3.541340 0.646463 || N -1.288640 0.453153 -0.796835 || N -0.852688 1.651638 -0.114834 || C -2.032906 0.863920 -1.974358 || H -1.839911 -2.382079 3.935122 || H -4.849691 -2.715173 -0.889412 || C 0.642075 2.987163 1.084327 || C 0.371724 1.682810 0.306003 || C 1.537284 0.835714 0.259576 || H 2.321254 1.143803 0.938235 || C 1.850317 -0.246139 -0.528541 || O 1.036219 -0.797217 -1.432753 || C 3.165396 -0.922324 -0.449350 || C 3.268367 -2.270381 -0.841732 || C 4.320435 -0.254466 -0.000979 || C 4.490656 -2.938230 -0.764246 || H 2.385997 -2.792435 -1.193507 || C 5.541553 -0.924136 0.067807 || H 4.278757 0.795498 0.267625 || C 5.630651 -2.268690 -0.308820 || H 4.552073 -3.981193 -1.059555 || H 6.425423 -0.392527 0.406446 || H 6.582781 -2.787718 -0.253698 || F -0.395457 3.837198 1.110663 || F 1.695167 3.657462 0.550863 || F 0.967007 2.708228 2.374170 || H 0.132537 -0.399922 -1.355122 || F -1.316079 1.795347 -2.631391 || F -3.238314 1.405907 -1.702273 || F -2.211603 -0.168011 -2.812156 || H -3.378461 -3.012166 2.319742 =====================================================================5c-enol-ring Thermal Free Energy = -1597.988186 Coordinates: Atom XYZ C 4.362868 1.378456 -0.123863 || C 2.334053 0.412609 -0.127163 || C 2.595140 2.441501 0.798929 || N 1.747590 1.427426 0.498575 || N 3.908411 2.468879 0.517289 || N 3.612828 0.309010 -0.477140 || N 2.065454 3.510443 1.426842 || N 5.670060 1.344006 -0.453582 || H 1.093599 3.506464 1.694495 || H 6.280989 2.092931 -0.166846 || N 1.499211 -0.698346 -0.416578 || N 0.104068 -0.417366 -0.437347 || C 1.892014 -1.615642 -1.447484 || H 2.659027 4.275291 1.707973 || H 6.059147 0.518740 -0.882245 || C -0.000794 -1.674458 1.721713 || C -0.613246 -0.859429 0.566601 || C -2.008186 -0.585942 0.617565 || H -2.569723 -0.944430 1.464585 || C -2.651864 0.151862 -0.366666 || O -1.985032 0.641172 -1.405667 || C -4.091689 0.470653 -0.347948 || C -4.588766 1.463704 -1.213893 || C -4.987324 -0.194681 0.511544 || C -5.944157 1.791040 -1.209942 || H -3.906939 1.979819 -1.879573 || C -6.341894 0.133030 0.508551 || H -4.639122 -0.981989 1.170602 || C -6.824637 1.128075 -0.349104 || H -6.312506 2.563487 -1.877887 || H -7.021895 -0.392391 1.171710 || H -7.880427 1.381528 -0.348223 || F 0.552791 -2.824879 1.274468 || F -0.931634 -2.020714 2.638947 || F 0.956323 -0.984870 2.377266 || H -1.009823 0.378585 -1.302012 || F 2.997896 -2.302000 -1.110498 || F 2.136877 -1.023278 -2.648463 || F 0.908455 -2.510651 -1.655158 || H 4.499080 3.237071 0.764254 =====================================================================6c-keto Thermal Free Energy = -1353.170191 Coordinates: Atom XYZ C 4.752415 -0.459931 0.315516 || C 2.440450 -0.354062 0.422355 || C 3.468251 -2.043689 -0.784647 || N 2.354963 -1.445189 -0.346694 || N 4.666982 -1.551073 -0.453506 || N 3.639164 0.138463 0.753562 || N 3.382672 -3.134789 -1.553733 || N 5.951191 0.032870 0.646402 || H 2.486499 -3.502932 -1.801194 || H 6.783441 -0.414496 0.319048 || N 1.217151 0.303779 0.903510 || N 0.814068 1.273993 -0.021789 || C 1.482897 0.943445 2.199871 || H 4.214845 -3.582283 -1.881214 || H 6.015059 0.848632 1.221131 || C -0.883287 2.629380 -1.170243 || C -0.440613 1.559572 -0.154813 || C -1.491719 0.829773 0.701946 || H -2.326307 1.477670 0.871045 || H -1.058123 0.554306 1.640548 || C -1.965695 -0.436110 -0.035910 || O -1.182871 -1.041223 -0.813411 || C -3.397495 -0.961539 0.177442 || C -4.269635 -0.287632 1.042987 || C -3.828262 -2.113694 -0.494137 || C -5.572509 -0.765883 1.236878 || H -3.940819 0.592120 1.555847 || C -5.131135 -2.592006 -0.300215 || H -3.162354 -2.628173 -1.154967 || C -6.003257 -1.918040 0.565279 || H -6.238380 -0.251383 1.897710 || H -5.460031 -3.471760 -0.812987 || H -6.998035 -2.283121 0.713378 || F -2.009687 3.229129 -0.729731 || F -1.121637 2.045548 -2.363885 || F 0.093337 3.551265 -1.307226 || N 1.692006 1.436052 3.214176 || H 5.499238 -1.998506 -0.780846 =====================================================================6c-enol Thermal Free Energy = -1353.159291 Coordinates: Atom XYZ C 4.055303 -1.898929 0.475454 || C 2.406512 -0.398792 0.254261 || C 4.246189 -0.187937 -0.996364 || N 3.016700 0.302510 -0.684615 || N 4.804442 -1.282821 -0.454690 || N 2.829835 -1.484950 0.885588 || N 4.947703 0.484079 -1.926765 || N 4.550143 -3.009271 1.051728 || H 4.550552 1.299343 -2.367345 || H 5.470662 -3.338493 0.805029 || N 1.095547 0.031750 0.616869 || N 0.771048 1.373970 0.351729 || C 0.449025 -0.631082 1.597361 || H 5.855369 0.151596 -2.213636 || H 4.026274 -3.481200 1.772393 || C -0.676073 3.214084 0.135533 || C -0.480116 1.696943 0.246676 || C -1.712324 0.937611 0.209609 || H -2.581666 1.440608 0.613968 || C -1.929804 -0.260832 -0.413954 || O -1.008980 -0.906166 -1.161562 || C -3.226465 -0.965745 -0.380472 || C -3.568677 -1.850377 -1.420264 || C -4.132779 -0.773018 0.678975 || C -4.796812 -2.512135 -1.407348 || H -2.876517 -2.006816 -2.239602 || C -5.358660 -1.436739 0.687131 || H -3.872212 -0.125441 1.509307 || C -5.695933 -2.306308 -0.356358 || H -5.051958 -3.185997 -2.219415 || H -6.045755 -1.283886 1.513532 || H -6.650579 -2.823515 -0.346506 || F 0.462232 3.919692 0.224893 || F -1.505784 3.655363 1.117029 || F -1.260245 3.536752 -1.046017 || H -0.225889 -0.360827 -1.328848 || N -0.155055 -1.156467 2.444753 || H 5.708873 -1.614395 -0.723138 =====================================================================6c-enol-ring Thermal Free Energy = -1353.172151 Coordinates: Atom XYZ C 4.703062 -0.917987 0.267237 || C 2.566032 -0.250077 0.356811 || C 3.113544 -1.984993 -0.943224 || N 2.127636 -1.166629 -0.491050 || N 4.409801 -1.901628 -0.601440 || N 3.804202 -0.050993 0.793944 || N 2.750291 -2.952180 -1.806071 || N 5.986811 -0.776158 0.647180 || H 1.784297 -3.050070 -2.077326 || H 6.687469 -1.415590 0.305731 || N 1.601005 0.662299 0.851946 || N 0.219571 0.340069 0.720675 || C 1.906071 1.458978 1.889100 || H 3.439582 -3.594393 -2.165113 || H 6.240193 -0.066762 1.317192 || C 0.149304 2.116333 -1.040156 || C -0.477653 1.014958 -0.166734 || C -1.858922 0.741564 -0.338428 || H -2.397695 1.293309 -1.091137 || C -2.524802 -0.222154 0.410711 || O -1.887754 -0.948315 1.320183 || C -3.958087 -0.530127 0.264072 || C -4.474698 -1.704503 0.845454 || C -4.830394 0.323952 -0.438751 || C -5.826107 -2.021257 0.715215 || H -3.811301 -2.367129 1.388803 || C -6.181084 0.004788 -0.562072 || H -4.468301 1.248041 -0.874784 || C -6.683119 -1.168880 0.011445 || H -6.209905 -2.933093 1.162035 || H -6.843120 0.675292 -1.100793 || H -7.736005 -1.414899 -0.087377 || F 0.623355 3.128333 -0.276442 || F -0.744342 2.653010 -1.896485 || F 1.174279 1.645654 -1.781556 || H -0.916652 -0.666172 1.329990 || N 2.102317 2.187330 2.779479 || H 5.103530 -2.523333 -0.965066 =====================================================================1d Thermal Free Energy = -849.86848 Coordinates: Atom XYZ C -3.901694 -0.060978 -0.116978 || C -1.691582 -0.541531 -0.016250 || C -2.379157 1.590359 -0.327419 || N -1.341366 0.745325 -0.194039 || N -3.682230 1.255844 -0.293940 || N -2.957241 -1.007160 0.016621 || N -2.083716 2.908228 -0.483143 || N -5.197795 -0.465441 -0.041487 || H -1.131714 3.161978 -0.700857 || H -5.917753 0.178659 -0.332980 || N -0.686885 -1.461296 0.167373 || N 0.635835 -1.124451 -0.220173 || C -0.946312 -2.889899 -0.015704 || H -1.916714 -3.133184 0.410324 || H -0.936341 -3.162334 -1.079305 || H -0.166850 -3.449363 0.503834 || H -2.819881 3.532907 -0.776375 || H -5.394266 -1.453409 -0.100072 || C 1.331551 -0.422828 0.611643 || C 2.724595 -0.097038 0.186266 || C 3.367706 -0.845235 -0.818649 || C 3.423757 0.966993 0.782247 || C 4.668673 -0.537156 -1.212496 || H 2.839387 -1.672467 -1.278886 || C 4.724764 1.281643 0.379006 || H 2.954134 1.564928 1.555742 || C 5.352643 0.530443 -0.617147 || H 5.152470 -1.131521 -1.982155 || H 5.244900 2.112634 0.846094 || H 6.365903 0.770226 -0.925815 || C 0.851762 0.062412 1.953088 || H 1.640328 -0.038079 2.703050 || H 0.565552 1.118044 1.896486 || H -0.025682 -0.503342 2.268308 || H -4.419934 1.923878 -0.391524 =====================================================================2d Thermal Free Energy = -810.590875 Coordinates: Atom XYZ C -4.049050 -0.585703 -0.002385 || C -1.800470 -0.377765 0.026632 || C -3.091724 1.458806 -0.115572 || N -1.839822 0.955258 -0.059133 || N -4.231903 0.745627 -0.094012 || N -2.858429 -1.209396 0.059815 || N -3.204732 2.806905 -0.178287 || N -5.159861 -1.361039 0.056788 || H -2.377292 3.361160 -0.336967 || H -6.054910 -0.943493 -0.148256 || N -0.588519 -1.019933 0.090570 || N 0.594223 -0.354488 0.042315 || H -4.108067 3.216919 -0.359778 || H -5.061817 -2.360597 -0.036708 || C 1.688390 -1.046593 0.092613 || C 2.955509 -0.270229 0.047865 || C 2.991744 1.067617 0.489501 || C 4.143115 -0.840602 -0.446086 || C 4.171704 1.807872 0.432906 || H 2.086840 1.514875 0.885938 || C 5.324076 -0.095355 -0.507420 || H 4.150403 -1.863729 -0.807147 || C 5.345412 1.230534 -0.067321 || H 4.178622 2.834648 0.787466 || H 6.226245 -0.554057 -0.901556 || H 6.265080 1.806627 -0.108412 || C 1.713367 -2.554293 0.199424 || H 1.305948 -3.030148 -0.701646 || H 2.722059 -2.934340 0.353480 || H 1.110367 -2.888655 1.052877 || H -0.635297 -2.032932 0.135200 || H -5.137320 1.167443 -0.141882 =====================================================================3d Thermal Free Energy = -1041.565185 Coordinates: Atom XYZ C 3.774801 -1.072157 -0.136048 || C 1.569982 -0.618848 0.053355 || C 2.293711 -2.757744 0.103586 || N 1.244072 -1.915912 0.172418 || N 3.583189 -2.400921 -0.038251 || N 2.811390 -0.133463 -0.115822 || N 2.027527 -4.082856 0.224489 || N 5.057276 -0.638534 -0.248303 || H 1.068901 -4.391306 0.166109 || H 5.776220 -1.313269 -0.462606 || N 0.533996 0.292574 0.143711 || N -0.753854 -0.212009 -0.201379 || H 2.759454 -4.745842 0.018830 || H 5.217544 0.324254 -0.503994 || C -1.717501 0.100165 0.601946 || C -3.075546 -0.365150 0.198324 || C -3.232134 -1.413211 -0.729774 || C -4.228271 0.235000 0.734661 || C -4.502391 -1.847166 -1.104429 || H -2.349081 -1.885175 -1.145179 || C -5.501582 -0.193400 0.348466 || H -4.141484 1.049647 1.445460 || C -5.643792 -1.237092 -0.568897 || H -4.604038 -2.664182 -1.812807 || H -6.379509 0.289268 0.767380 || H -6.633043 -1.575149 -0.863068 || C -1.558784 0.868233 1.888849 || H -1.742033 1.938255 1.735071 || H -2.265957 0.512328 2.640691 || H -0.543104 0.755951 2.270005 || C 0.751189 1.697603 -0.080215 || C 1.446134 2.457792 0.867336 || C 0.240089 2.310117 -1.231236 || C 1.644810 3.823259 0.653648 || H 1.831151 1.978162 1.760751 || C 0.429102 3.680454 -1.431758 || H -0.301388 1.717088 -1.960375 || C 1.134717 4.440519 -0.494017 || H 2.188745 4.406479 1.390842 || H 0.030314 4.149974 -2.326207 || H 1.283107 5.504325 -0.653349 || H 4.331830 -3.063214 -0.068311 =====================================================================5d Thermal Free Energy = -1147.620503 Coordinates: Atom XYZ C 3.709302 -0.747469 -0.219864 || C 1.571167 -0.091571 0.031835 || C 2.047633 -2.276908 -0.205346 || N 1.093390 -1.332971 -0.032399 || N 3.367796 -2.045159 -0.299945 || N 2.847165 0.281495 -0.063468 || N 1.630883 -3.559778 -0.269896 || N 5.022758 -0.440449 -0.290492 || H 0.643440 -3.760787 -0.304253 || H 5.690603 -1.161152 -0.517156 || N 0.613799 0.922206 0.248519 || N -0.722831 0.660771 -0.216290 || C 0.971109 2.288381 0.048418 || H 2.291321 -4.287418 -0.496209 || H 5.305492 0.526317 -0.336385 || C -1.507789 0.104308 0.646411 || C -2.894041 -0.167055 0.167939 || C -3.401564 0.483076 -0.973843 || C -3.721543 -1.075751 0.850393 || C -4.697881 0.229344 -1.417343 || H -2.773381 1.191793 -1.501084 || C -5.017992 -1.335824 0.398273 || H -3.358644 -1.594299 1.730764 || C -5.510968 -0.683800 -0.734421 || H -5.077015 0.746172 -2.293946 || H -5.640181 -2.046391 0.933847 || H -6.520819 -0.881191 -1.081655 || C -1.138307 -0.273127 2.054223 || H -1.930837 0.022151 2.746509 || H -1.010778 -1.358010 2.130725 || H -0.202633 0.198873 2.350847 || F -0.097221 3.073346 0.296727 || F 1.953060 2.681563 0.882041 || F 1.379547 2.584618 -1.218152 || H 4.039471 -2.776247 -0.419791 =====================================================================6d Thermal Free Energy = -902.80323 Coordinates: Atom XYZ C 3.899179 -0.096862 -0.093156 || C 1.698869 0.343270 -0.074135 || C 2.392764 -1.772222 -0.316448 || N 1.337439 -0.923108 -0.226456 || N 3.686117 -1.415467 -0.252598 || N 2.929956 0.844206 -0.002535 || N 2.107691 -3.079050 -0.475858 || N 5.175404 0.327402 -0.015966 || H 1.149146 -3.378972 -0.562262 || H 5.932506 -0.332789 -0.100821 || N 0.656621 1.285793 0.047260 || N -0.693447 0.962511 -0.342168 || C 0.931447 2.595401 0.009442 || H 2.853473 -3.749151 -0.581679 || H 5.376369 1.310295 0.082738 || C -1.394327 0.364656 0.568681 || C -2.791823 0.033562 0.175856 || C -3.424114 0.718778 -0.879618 || C -3.503549 -0.971808 0.853920 || C -4.731677 0.404346 -1.244429 || H -2.886643 1.503417 -1.399685 || C -4.809936 -1.292892 0.477857 || H -3.040949 -1.519033 1.667920 || C -5.428460 -0.605441 -0.569405 || H -5.209980 0.949073 -2.052856 || H -5.342373 -2.078033 1.005820 || H -6.446989 -0.850033 -0.855724 || C -0.915770 -0.007161 1.944223 || H -1.698532 0.178485 2.682802 || H -0.665165 -1.073075 1.975278 || H -0.022838 0.554674 2.216958 || N 1.090822 3.752216 0.000208 || H 4.432136 -2.078130 -0.318427 ===================================================================== Protonated Triazines with Protonated N1 ===================================================================== Method B3LYP basis 6-31+G(d,p) SCRF = (solvent=Water) ===================================================================== 1a Thermal Free Energy = -810.993303 Coordinates: Atom XYZ C -3.967722 -0.370976 -0.000280 || C -1.703886 -0.406776 -0.000208 || C -2.807990 1.562227 0.000054 || N -1.617210 0.930191 -0.000002 || N -4.018584 0.972932 0.000017 || N -2.844460 -1.115872 -0.000355 || N -2.781472 2.914454 -0.001230 || N -5.144681 -1.037055 -0.001391 || H -1.899199 3.401064 0.007151 || H -6.013512 -0.526626 0.003877 || N -0.523211 -1.143631 -0.000142 || N 0.642399 -0.443447 -0.000122 || C -0.531544 -2.605127 0.000017 || H -0.022055 -2.985098 0.892314 || H -1.562893 -2.941808 -0.000195 || H -0.021623 -2.985269 -0.891956 || H -3.643228 3.436666 0.007052 || H -5.154305 -2.044615 0.003640 || C 1.770279 -1.069371 0.000181 || C 3.042692 -0.334049 0.000102 || C 3.109331 1.073421 -0.000841 || C 4.243419 -1.066965 0.000973 || C 4.342874 1.721377 -0.000890 || H 2.188755 1.647282 -0.001563 || C 5.479269 -0.415020 0.000929 || H 4.206434 -2.153462 0.001699 || C 5.533922 0.981533 0.000000 || H 4.379628 2.807066 -0.001636 || H 6.396002 -0.997409 0.001619 || H 6.492861 1.491266 -0.000051 || H 1.850864 -2.157155 0.000526 || H -4.876306 1.487047 0.000194 || H 0.625252 0.556406 -0.000342 =====================================================================2a Thermal Free Energy = -771.707208 Coordinates: Atom XYZ C 3.973817 -0.746194 -0.000182 || C 1.734310 -0.460668 -0.000051 || C 3.088943 1.334817 0.000079 || N 1.818778 0.872790 0.000026 || N 4.203562 0.581432 -0.000025 || N 2.760244 -1.330820 -0.000118 || N 3.248683 2.676550 0.000424 || N 5.052407 -1.560907 -0.000495 || H 2.441852 3.280290 -0.000969 || H 5.980643 -1.168691 0.001597 || N 0.499455 -1.059515 -0.000028 || N -0.663038 -0.362714 0.000010 || H 4.174221 3.075214 -0.000990 || H 4.930378 -2.561179 0.001518 || C -1.752220 -1.050957 0.000028 || C -3.074836 -0.420255 0.000029 || C -3.248023 0.978441 0.000014 || C -4.214575 -1.244859 0.000041 || C -4.527591 1.529010 0.000012 || H -2.374779 1.622248 0.000002 || C -5.496474 -0.689409 0.000041 || H -4.093638 -2.325046 0.000053 || C -5.657673 0.698791 0.000025 || H -4.648260 2.608437 0.000000 || H -6.365892 -1.340122 0.000051 || H -6.652966 1.133083 0.000022 || H -1.729353 -2.147241 0.000015 || H 0.494279 -2.077392 -0.000072 || H 5.123633 0.973182 0.000011 || H -0.674817 0.637216 0.000023 =====================================================================3a Thermal Free Energy = -1002.69018 Coordinates: Atom XYZ C -3.814840 -0.771894 -0.002760 || C -1.562206 -0.598447 -0.000136 || C -2.537279 -2.630498 0.001518 || N -1.388399 -1.925418 0.005139 || N -3.780809 -2.116595 -0.001005 || N -2.741566 0.041894 -0.005542 || N -2.426268 -3.981691 -0.029141 || N -5.035049 -0.180813 0.028239 || H -1.521752 -4.398082 0.131914 || H -5.854062 -0.747179 -0.133122 || N -0.437896 0.219998 -0.000032 || N 0.791522 -0.388535 -0.001141 || H -3.250207 -4.541625 0.129298 || H -5.097218 0.813064 -0.132562 || C 1.860791 0.329114 0.000800 || C 3.191200 -0.293598 -0.000455 || C 3.380156 -1.689950 -0.003509 || C 4.322481 0.542369 0.001519 || C 4.665765 -2.227042 -0.004496 || H 2.513397 -2.342514 -0.005089 || C 5.610584 0.001233 0.000495 || H 4.189927 1.621254 0.003852 || C 5.787025 -1.385165 -0.002499 || H 4.797856 -3.305219 -0.006830 || H 6.472884 0.661465 0.002038 || H 6.786967 -1.808767 -0.003289 || H 1.837305 1.420607 0.003464 || C -0.574431 1.657673 0.001124 || C -0.612199 2.349672 -1.212592 || C -0.617790 2.347202 1.216031 || C -0.708667 3.743812 -1.208718 || H -0.573059 1.798220 -2.146954 || C -0.714311 3.741367 1.214516 || H -0.582907 1.793878 2.149456 || C -0.760715 4.440191 0.003501 || H -0.744747 4.283530 -2.150168 || H -0.754762 4.279172 2.156882 || H -0.836016 5.523429 0.004420 || H -4.604953 -2.682975 -0.001528 || H 0.857218 -1.386372 -0.003450 =====================================================================5a Thermal Free Energy = -1108.733383 Coordinates: Atom XYZ C -3.645099 -0.381840 0.796454 || C -1.623697 -0.075325 -0.138066 || C -2.719130 -2.003948 -0.478110 || N -1.618186 -1.257413 -0.740242 || N -3.765102 -1.610103 0.268845 || N -2.565872 0.428181 0.649393 || N -2.762027 -3.238338 -1.018041 || N -4.665980 0.091652 1.538016 || H -2.027479 -3.538158 -1.640232 || H -5.447874 -0.506770 1.755823 || N -0.468150 0.737301 -0.350321 || N 0.732815 0.064885 -0.211208 || C -0.571612 2.154851 -0.400024 || H -3.595280 -3.798550 -0.925401 || H -4.573081 0.978443 2.008804 || C 1.850084 0.678628 -0.046298 || C 3.100065 -0.081172 0.106250 || C 3.147152 -1.487641 0.055766 || C 4.292558 0.634227 0.312265 || C 4.359923 -2.155008 0.210993 || H 2.230734 -2.045062 -0.105735 || C 5.507458 -0.037944 0.467654 || H 4.266869 1.720124 0.350541 || C 5.544504 -1.433898 0.417866 || H 4.385888 -3.240006 0.170717 || H 6.420597 0.527732 0.626435 || H 6.487357 -1.959163 0.537861 || H 1.949747 1.762508 -0.002399 || F -0.316400 2.769399 0.789817 || F 0.329816 2.660381 -1.281074 || F -1.783016 2.552568 -0.813120 || H -4.568459 -2.186262 0.419373 || H 0.731673 -0.934700 -0.239986 =====================================================================6a Thermal Free Energy = -863.909786 Coordinates: Atom XYZ C 3.972115 -0.304402 -0.000030 || C 1.728886 -0.224942 -0.000039 || C 2.891902 1.684130 0.000012 || N 1.667384 1.095765 0.000045 || N 4.068859 1.036388 0.000048 || N 2.809281 -0.999514 -0.000133 || N 2.915457 3.030194 -0.000190 || N 5.113532 -1.018411 -0.000046 || H 2.051812 3.550133 0.000890 || H 6.004155 -0.546033 -0.000046 || N 0.505452 -0.941505 -0.000036 || N -0.692038 -0.230418 -0.000041 || C 0.532582 -2.285500 0.000012 || H 3.796202 3.520777 0.000905 || H 5.080708 -2.025968 -0.000047 || C -1.794687 -0.891349 0.000056 || C -3.090657 -0.205476 0.000026 || C -3.205130 1.198371 0.000006 || C -4.258199 -0.988882 0.000002 || C -4.462214 1.797346 -0.000031 || H -2.307257 1.807007 0.000021 || C -5.517256 -0.384198 -0.000014 || H -4.177759 -2.072620 0.000026 || C -5.622045 1.009241 -0.000040 || H -4.542473 2.880258 -0.000054 || H -6.411642 -0.999614 -0.000020 || H -6.599761 1.481682 -0.000085 || H -1.823130 -1.984569 0.000156 || N 0.415499 -3.446865 0.000138 || H 4.947481 1.513904 0.000127 || H -0.694099 0.769580 -0.000118 =====================================================================1b-keto Thermal Free Energy = -811.205638 Coordinates: Atom XYZ C 2.976555 0.056842 0.157813 || C 0.846356 0.791456 -0.052679 || C 1.403767 -1.291548 -0.736468 || N 0.435717 -0.366838 -0.598119 || N 2.692587 -1.145762 -0.376264 || N 2.107519 1.068175 0.334311 || N 1.039084 -2.487141 -1.262757 || N 4.253318 0.259997 0.576905 || H 0.119657 -2.581532 -1.666506 || H 4.963852 -0.394137 0.284767 || N -0.098977 1.769169 0.154667 || N -1.288525 1.758796 -0.632161 || C 0.318598 3.141193 0.447211 || H 1.117357 3.122744 1.185146 || H 0.671664 3.655299 -0.456379 || H -0.540457 3.677927 0.851905 || H 1.755248 -3.148502 -1.520945 || H 4.538730 1.200329 0.805689 || C -3.501065 1.017238 -1.077958 || H -3.702425 0.020733 -1.482892 || H -3.409413 1.736173 -1.894268 || H -4.356067 1.288184 -0.447286 || C -2.245070 0.984953 -0.254162 || C -2.222863 0.101739 0.968054 || H -3.151849 0.268044 1.534125 || H -1.394942 0.379868 1.623061 || C -2.180133 -1.408608 0.706351 || C -1.600925 -2.238072 1.827035 || H -1.775531 -3.299701 1.645556 || H -0.523279 -2.049201 1.892750 || H -2.036848 -1.942501 2.787658 || O -2.629093 -1.915724 -0.310968 || H 3.376816 -1.865355 -0.494651 || H -1.376139 2.331477 -1.447244 =====================================================================1b-enol Thermal Free Energy = -811.201695 Coordinates: Atom XYZ C -3.075763 -0.856713 -0.256298 || C -0.962999 -0.067343 -0.339892 || C -2.541611 1.063142 0.805466 || N -1.248949 0.993482 0.420246 || N -3.498648 0.166712 0.504440 || N -1.818051 -1.020683 -0.723276 || N -2.895070 2.114111 1.579399 || N -3.977433 -1.814128 -0.575046 || H -2.233771 2.858852 1.736130 || H -4.952976 -1.660502 -0.370300 || N 0.387513 -0.234279 -0.707787 || N 1.052402 1.023147 -0.951117 || C 0.667836 -1.212173 -1.782358 || H 1.748820 -1.327758 -1.857635 || H 0.215851 -2.167811 -1.524951 || H 0.265778 -0.864948 -2.740356 || H -3.866436 2.260975 1.806355 || H -3.726094 -2.519529 -1.250571 || C 2.973499 2.386298 -1.085534 || H 3.431472 2.892845 -0.229138 || H 2.245929 3.050488 -1.554160 || H 3.774423 2.174721 -1.803477 || C 2.314848 1.093237 -0.648799 || C 3.224733 0.160277 0.017801 || H 4.272910 0.395364 -0.135634 || C 2.994607 -0.849926 0.906786 || C 4.105166 -1.598966 1.581757 || H 4.018167 -1.494064 2.669184 || H 4.025708 -2.667656 1.352465 || H 5.085838 -1.238774 1.268616 || O 1.782690 -1.271123 1.305716 || H 1.098665 -0.889660 0.681777 || H -4.443530 0.254635 0.819827 || H 0.563498 1.806264 -1.335435 =====================================================================1b-enol-ring Thermal Free Energy = -811.201931 Coordinates: Atom XYZ C 3.392738 -0.235709 -0.230117 || C 1.154748 -0.502210 -0.015124 || C 2.051189 1.572731 -0.091916 || N 0.937454 0.826067 0.011094 || N 3.308670 1.108074 -0.211701 || N 2.360927 -1.092042 -0.145628 || N 1.893970 2.922207 -0.042611 || N 4.638609 -0.774007 -0.316728 || H 0.963348 3.298650 -0.144306 || H 5.402843 -0.169587 -0.579101 || N 0.068900 -1.329377 0.130883 || N -1.225400 -0.796379 -0.055556 || C 0.138310 -2.748636 -0.213244 || H -0.090125 -2.906139 -1.275688 || H 1.137845 -3.119469 -0.000146 || H -0.592972 -3.289078 0.391213 || H 2.673225 3.505609 -0.308137 || H 4.720917 -1.757872 -0.525017 || C -1.183586 -0.116051 2.337278 || H -0.573661 0.793406 2.379172 || H -0.526224 -0.964000 2.541281 || H -1.953827 -0.049508 3.108486 || C -1.808047 -0.233580 0.973979 || C -3.125436 0.328874 0.763906 || H -3.624631 0.785523 1.609305 || C -3.761108 0.332037 -0.450372 || C -5.109391 0.936116 -0.688748 || H -5.039027 1.718298 -1.453169 || H -5.801393 0.174653 -1.065764 || H -5.519686 1.368289 0.225350 || O -3.209693 -0.215277 -1.541058 || H -2.302818 -0.578882 -1.252653 || H 4.107278 1.705958 -0.280694 || H -1.681965 -0.846856 -0.943813 =====================================================================2b-keto Thermal Free Energy = -771.924323 Coordinates: Atom XYZ C 2.891930 -1.270289 0.060202 || C 1.029584 0.009478 0.092696 || C 3.053935 0.977539 -0.101945 || N 1.718071 1.150864 -0.020841 || N 3.701466 -0.200840 -0.064951 || N 1.550034 -1.232695 0.136927 || N 3.810425 2.097511 -0.203256 || N 3.484826 -2.489015 0.138391 || H 3.355056 2.979554 -0.381500 || H 4.462719 -2.564962 -0.097977 || N -0.336755 0.047625 0.206232 || N -1.039996 1.197505 -0.056531 || H 4.793511 2.008260 -0.409959 || H 2.908039 -3.312324 0.052616 || C -3.069798 2.458526 -0.131068 || H -3.878087 2.239478 -0.839381 || H -2.410306 3.208322 -0.571959 || H -3.539046 2.874575 0.768726 || C -2.301072 1.210997 0.205305 || C -3.064777 0.076550 0.885615 || H -3.993196 0.474189 1.299735 || H -2.457007 -0.312083 1.713038 || C -3.364225 -1.099558 -0.046354 || C -4.789442 -1.317193 -0.472446 || H -5.186447 -0.405633 -0.933861 || H -4.860693 -2.153029 -1.169589 || H -5.407247 -1.514726 0.411875 || O -2.451842 -1.833365 -0.417273 || H -0.816747 -0.852845 0.157954 || H 4.696790 -0.276421 -0.125093 || H -0.585904 2.001581 -0.440279 =====================================================================2b-enol Thermal Free Energy = -771.9189 Coordinates: Atom XYZ C -2.856894 -1.143646 -0.460122 || C -0.941829 0.020007 -0.204713 || C -2.880986 0.892671 0.522621 || N -1.541812 1.045100 0.397415 || N -3.589704 -0.177498 0.123584 || N -1.524699 -1.095491 -0.667061 || N -3.560741 1.915528 1.086832 || N -3.505157 -2.262189 -0.859580 || H -3.050782 2.683582 1.495176 || H -4.513623 -2.274666 -0.854219 || N 0.445112 0.033248 -0.334217 || N 1.098697 1.273609 -0.426397 || H -4.539046 1.803118 1.303807 || H -3.012691 -2.943576 -1.416620 || C 3.083533 2.540102 -0.761094 || H 3.807565 2.760878 0.030870 || H 2.354788 3.350389 -0.823036 || H 3.640994 2.494107 -1.704202 || C 2.393650 1.221520 -0.502777 || C 3.275200 0.053283 -0.395407 || H 4.200483 0.127623 -0.958362 || C 3.192587 -1.006314 0.455999 || C 4.264806 -2.047828 0.574854 || H 4.641996 -2.081036 1.603267 || H 3.852246 -3.037471 0.348364 || H 5.097268 -1.845889 -0.100464 || O 2.177933 -1.229632 1.324530 || H 1.379520 -0.724046 1.043473 || H 0.765510 -0.670984 -1.001648 || H -4.579058 -0.249739 0.249919 || H 0.599094 2.139841 -0.432754 =====================================================================2b-enol-ring Thermal Free Energy = -771.914556 Coordinates: Atom XYZ C -3.449120 -0.553906 -0.003816 || C -1.192626 -0.496149 -0.004426 || C -2.360492 1.428168 -0.001184 || N -1.144432 0.842206 -0.003314 || N -3.544796 0.790381 0.001203 || N -2.303918 -1.257903 -0.005059 || N -2.386043 2.782699 -0.026125 || N -4.610530 -1.255643 -0.037841 || H -1.527190 3.289915 0.123295 || H -5.474513 -0.765942 0.139833 || N -0.022636 -1.202536 -0.001887 || N 1.191342 -0.581480 -0.001189 || H -3.262579 3.258656 0.123428 || H -4.580514 -2.248997 0.135816 || C 2.288217 -2.806922 0.006813 || H 3.309000 -3.190777 0.011260 || H 1.780921 -3.207831 -0.879425 || H 1.775011 -3.202596 0.891999 || C 2.284395 -1.297577 0.002554 || C 3.545871 -0.579115 0.002797 || H 4.457179 -1.164243 0.005690 || C 3.653824 0.783395 -0.000574 || C 4.953667 1.525262 -0.000792 || H 5.021734 2.169674 -0.885012 || H 5.019230 2.174748 0.879891 || H 5.802361 0.839017 0.002354 || O 2.575050 1.590962 -0.004165 || H 1.761982 1.001551 -0.004029 || H -0.102237 -2.213282 -0.003236 || H -4.420988 1.272317 0.006267 || H 1.244872 0.417084 -0.003530 =====================================================================2b-ring Thermal Free Energy = -695.51856 Coordinates: Atom XYZ C -2.194720 -1.368807 0.017866 || C -0.374648 -0.047121 -0.001495 || C -2.429989 0.874903 -0.025628 || N -1.092211 1.074498 -0.029246 || N -3.038783 -0.322313 -0.003996 || N -0.844561 -1.293346 0.023529 || N -3.211398 1.976083 -0.031450 || N -2.735670 -2.606534 0.019285 || H -2.790809 2.887078 -0.128347 || H -3.733853 -2.715246 0.111236 || N 1.026454 0.105375 0.001239 || N 1.822761 -1.018680 -0.023704 || H -4.211943 1.879980 -0.109893 || H -2.137723 -3.410504 0.131644 || C 4.228594 -1.518738 -0.040804 || H 4.856419 -1.346554 -0.921905 || H 3.876268 -2.552819 -0.061772 || H 4.863367 -1.384649 0.841926 || C 3.069312 -0.571008 -0.015931 || C 3.099986 0.851590 0.016209 || H 3.970286 1.492549 0.031205 || C 1.789487 1.270050 0.026427 || C 1.285772 2.678058 0.063811 || H 0.685153 2.919255 -0.816593 || H 0.656258 2.862256 0.937881 || H 2.148435 3.348153 0.099915 || H -4.033364 -0.426277 -0.004138 || H 1.522598 -1.972362 -0.043518 =====================================================================3b-keto Thermal Free Energy = -1002.901984 Coordinates: Atom XYZ C 3.223382 0.135403 -0.743790 || C 1.173363 -0.158057 0.159396 || C 2.716251 -1.801962 0.297319 || N 1.465053 -1.396171 0.589644 || N 3.641501 -1.088807 -0.369190 || N 2.009913 0.662311 -0.502254 || N 3.062508 -3.054717 0.688365 || N 4.098278 0.897289 -1.450270 || H 2.460003 -3.542633 1.333831 || H 5.065735 0.612929 -1.484075 || N -0.108333 0.305329 0.375296 || N -0.889319 -0.316559 1.411371 || H 4.033184 -3.325479 0.640765 || H 3.883891 1.873826 -1.585929 || C -2.419632 -1.982754 2.130385 || H -3.472954 -2.037927 1.838102 || H -2.331153 -1.437920 3.071783 || H -2.067336 -3.010624 2.277547 || C -1.609698 -1.318338 1.052246 || C -1.696431 -1.908659 -0.334814 || H -1.481072 -2.983020 -0.291059 || H -0.944714 -1.468000 -0.996671 || C -3.049797 -1.700211 -1.013001 || C -3.327016 -2.566184 -2.217817 || H -3.521665 -3.592101 -1.881492 || H -4.197638 -2.194500 -2.760251 || H -2.456201 -2.607044 -2.880074 || O -3.849167 -0.865345 -0.611962 || C -0.409387 1.710075 0.244645 || C -0.150646 2.591269 1.300640 || C -1.003963 2.172013 -0.931109 || C -0.480421 3.942250 1.170342 || H 0.304750 2.217940 2.212282 || C -1.324582 3.527117 -1.061314 || H -1.205287 1.473192 -1.736678 || C -1.064938 4.413082 -0.011313 || H -0.278278 4.627040 1.988678 || H -1.780759 3.886499 -1.978904 || H -1.318447 5.464331 -0.110912 || H 4.557688 -1.436362 -0.568706 || H -0.872539 0.011609 2.355841 =====================================================================3b-enol Thermal Free Energy = -1002.894979 Coordinates: Atom XYZ C -3.163794 0.924928 -0.456100 || C -1.254041 -0.121163 0.125551 || C -3.199509 -1.257272 0.123335 || N -1.863992 -1.290615 0.329147 || N -3.903292 -0.182542 -0.274201 || N -1.830216 1.020029 -0.258076 || N -3.876986 -2.411951 0.311685 || N -3.800189 2.039169 -0.884197 || H -3.402221 -3.203681 0.717258 || H -4.808219 2.052606 -0.912457 || N 0.154912 -0.121621 0.260405 || N 0.607684 -0.995300 1.324661 || H -4.884592 -2.409048 0.272910 || H -3.298706 2.913856 -0.906359 || C 2.251880 -2.316947 2.380800 || H 2.452834 -3.366723 2.142498 || H 1.520321 -2.259200 3.188161 || H 3.194799 -1.875957 2.725455 || C 1.757960 -1.576729 1.155270 || C 2.664917 -1.643740 0.009280 || H 3.689551 -1.887756 0.270847 || C 2.393954 -1.648328 -1.326129 || C 3.435711 -1.917054 -2.369967 || H 3.145448 -2.785035 -2.972865 || H 3.511287 -1.060997 -3.050030 || H 4.413178 -2.106331 -1.924626 || O 1.173026 -1.455360 -1.862522 || H 0.595092 -1.035308 -1.173152 || C 0.822601 1.174607 0.269059 || C 1.270494 1.729223 -0.931277 || C 1.025884 1.850225 1.477709 || C 1.917549 2.968989 -0.924656 || H 1.108599 1.202092 -1.865260 || C 1.680197 3.084064 1.479471 || H 0.675702 1.410462 2.405159 || C 2.127043 3.647653 0.279056 || H 2.262271 3.397595 -1.860952 || H 1.835382 3.606926 2.418619 || H 2.634938 4.607440 0.283188 || H -4.892072 -0.205377 -0.421825 || H 0.061679 -1.143597 2.149214 =====================================================================3b-enol-ring Thermal Free Energy = -1002.894422 Coordinates: Atom XYZ C -3.395839 -0.734135 -0.259129 || C -1.176458 -0.492915 0.086756 || C -2.110278 -2.549194 0.120599 || N -0.989395 -1.812649 0.247301 || N -3.344722 -2.072435 -0.122926 || N -2.348713 0.106629 -0.181080 || N -1.985431 -3.890187 0.287257 || N -4.617051 -0.180553 -0.477073 || H -1.059924 -4.291084 0.303993 || H -5.381409 -0.787517 -0.732890 || N -0.064126 0.316028 0.227524 || N 1.189128 -0.314054 0.040084 || H -2.762618 -4.484536 0.041698 || H -4.661466 0.786247 -0.762282 || C 1.855550 0.629995 2.245827 || H 2.574277 0.330931 3.011067 || H 0.839325 0.464385 2.611119 || H 1.971691 1.706309 2.073519 || C 2.094727 -0.134842 0.971502 || C 3.401912 -0.707588 0.735933 || H 4.162117 -0.569671 1.494456 || C 3.728175 -1.404887 -0.399398 || C 5.082840 -1.980936 -0.667766 || H 5.008086 -3.063966 -0.816771 || H 5.494673 -1.553702 -1.589222 || H 5.771193 -1.781289 0.154922 || O 2.839482 -1.624770 -1.375509 || H 1.970634 -1.181498 -1.077619 || C -0.114744 1.732190 -0.014897 || C 0.595061 2.283920 -1.088784 || C -0.838619 2.565224 0.846616 || C 0.571100 3.664979 -1.302379 || H 1.162462 1.636014 -1.748233 || C -0.869457 3.942518 0.619267 || H -1.375569 2.132987 1.683774 || C -0.163423 4.498544 -0.453474 || H 1.122952 4.086062 -2.137664 || H -1.436181 4.582194 1.289461 || H -0.182200 5.570988 -0.622469 || H -4.151200 -2.659151 -0.196113 || H 1.376192 -0.872229 -0.768278 =====================================================================5b-keto Thermal Free Energy = -1108.947744 Coordinates: Atom XYZ C 2.668019 -1.372954 0.046397 || C 0.845969 -0.065502 -0.130552 || C 0.696056 -2.259916 -0.606085 || N 0.061275 -1.068616 -0.515274 || N 1.993606 -2.473117 -0.331195 || N 2.145441 -0.129326 0.153178 || N -0.044629 -3.310197 -1.020164 || N 3.974365 -1.514435 0.355543 || H -1.043328 -3.199656 -1.114823 || H 4.433074 -2.397119 0.190491 || N 0.201294 1.183946 0.010899 || N -0.903628 1.456033 -0.881273 || C 0.978672 2.360885 0.220179 || H 0.349169 -4.238257 -0.992699 || H 4.531233 -0.696774 0.550540 || C -3.210631 1.341503 -1.395016 || H -3.692744 0.399794 -1.674396 || H -2.873770 1.866484 -2.290362 || H -3.960274 1.948364 -0.874510 || C -2.059274 1.059352 -0.474573 || C -2.351571 0.388327 0.841983 || H -3.203095 0.903134 1.310986 || H -1.505084 0.489145 1.523461 || C -2.763156 -1.088666 0.764574 || C -2.546165 -1.876837 2.033220 || H -3.031811 -2.851294 1.963257 || H -1.469820 -2.014461 2.189564 || H -2.927227 -1.325335 2.899559 || O -3.266527 -1.584903 -0.231637 || F 0.158642 3.425023 0.344270 || F 1.705057 2.286256 1.351265 || F 1.840855 2.657625 -0.792432 || H 2.421781 -3.374076 -0.401475 || H -0.778472 1.921974 -1.757193 =====================================================================5b-enol Thermal Free Energy = -1108.943421 Coordinates: Atom XYZ C -3.182883 -0.008785 -0.268119 || C -0.967570 0.025943 0.096176 || C -2.093624 -1.903686 0.311934 || N -0.896109 -1.270411 0.370583 || N -3.262929 -1.322780 -0.007674 || N -2.044199 0.730151 -0.217597 || N -2.103005 -3.219640 0.598835 || N -4.313950 0.641126 -0.601072 || H -1.238897 -3.696797 0.803728 || H -5.193062 0.147910 -0.622785 || N 0.307457 0.697966 0.114243 || N 1.044759 0.416750 1.352019 || C 0.308444 2.125047 -0.093584 || H -2.960002 -3.745849 0.526748 || H -4.291110 1.632462 -0.782866 || C 2.770881 -0.523667 2.615376 || H 2.801409 -1.591710 2.856778 || H 2.223213 0.004883 3.395921 || H 3.804986 -0.163949 2.590860 || C 2.117127 -0.317646 1.261603 || C 2.826566 -0.986376 0.178403 || H 3.690954 -1.534694 0.536055 || C 2.656740 -1.071566 -1.176740 || C 3.590486 -1.863398 -2.042688 || H 3.030490 -2.642514 -2.572064 || H 4.033442 -1.210373 -2.802829 || H 4.387548 -2.328750 -1.462664 || O 1.687549 -0.491762 -1.894565 || H 1.092888 0.006673 -1.278258 || F -0.366927 2.835073 0.837633 || F -0.193365 2.439074 -1.301756 || F 1.585336 2.563993 -0.066545 || H -4.124065 -1.829540 -0.048147 || H 0.735242 0.775761 2.232536 =====================================================================5b-enol-ring Thermal Free Energy = -1108.945391 Coordinates: Atom XYZ C -3.350938 -0.376615 -0.288921 || C -1.156337 -0.037377 0.076761 || C -1.966915 -2.134529 0.019450 || N -0.884926 -1.337788 0.178175 || N -3.221951 -1.712195 -0.210117 || N -2.344029 0.516692 -0.163583 || N -1.763262 -3.465672 0.120968 || N -4.587688 0.121608 -0.502695 || H -0.822316 -3.820605 0.193165 || H -5.351052 -0.506149 -0.702315 || N -0.062718 0.831083 0.274279 || N 1.234666 0.316197 -0.019923 || C -0.185052 2.219078 -0.026359 || H -2.517945 -4.102668 -0.082593 || H -4.706776 1.110647 -0.658143 || C 1.385447 -0.192923 2.412277 || H 0.615731 -0.967380 2.499626 || H 0.923204 0.760362 2.679362 || H 2.188599 -0.416897 3.115567 || C 1.904845 -0.166686 1.000682 || C 3.204369 -0.727635 0.723324 || H 3.775721 -1.120685 1.554186 || C 3.746385 -0.804978 -0.536323 || C 5.084597 -1.403997 -0.831874 || H 4.972767 -2.238272 -1.533418 || H 5.729273 -0.659368 -1.311870 || H 5.570007 -1.763871 0.076322 || O 3.107794 -0.345241 -1.615687 || H 2.219866 0.025745 -1.296096 || F -0.455268 2.487371 -1.336507 || F 0.974116 2.847308 0.257348 || F -1.148248 2.814388 0.703383 || H -3.994520 -2.338643 -0.313559 || H 1.610636 0.322629 -0.946533 =====================================================================6b-keto Thermal Free Energy = -864.126777 Coordinates: Atom XYZ C 3.101179 0.105391 0.439228 || C 0.982086 0.497484 -0.228588 || C 1.827133 -1.529408 -0.723538 || N 0.791234 -0.695429 -0.791313 || N 2.997092 -1.151988 -0.109075 || N 2.080669 0.954716 0.382922 || N 1.737695 -2.743350 -1.250633 || N 4.238201 0.462118 1.023648 || H 0.869762 -3.009468 -1.695733 || H 5.048823 -0.138862 1.071786 || N -0.094498 1.370531 -0.261293 || N -1.172218 1.160497 -1.216838 || H 2.487646 -3.419308 -1.216034 || H 4.302727 1.389884 1.419959 || C -3.388640 0.495123 -1.675714 || H -3.715943 -0.548400 -1.661552 || H -3.090406 0.776836 -2.686284 || H -4.237572 1.112283 -1.360371 || C -2.255865 0.676911 -0.710397 || C -2.492568 0.308370 0.731362 || H -3.444009 0.751199 1.053726 || H -1.723648 0.715086 1.392457 || C -2.598100 -1.203014 0.992454 || C -2.694968 -1.598815 2.445031 || H -2.923659 -2.662183 2.527809 || H -1.738608 -1.393455 2.940823 || H -3.457440 -1.006615 2.961341 || O -2.597846 -2.021644 0.087501 || C 0.042845 2.636213 0.168065 || N 0.074480 3.742997 0.532617 || H 3.777882 -1.798220 -0.056228 || H -1.079982 1.374208 -2.189371 =====================================================================6b-enol Thermal Free Energy = -864.120238 Coordinates: Atom XYZ C -3.081689 -0.933771 -0.109640 || C -1.037794 -0.028703 -0.286599 || C -2.705464 1.193981 0.568365 || N -1.388146 1.133896 0.240068 || N -3.588165 0.192021 0.421589 || N -1.793568 -1.097789 -0.503069 || N -3.148954 2.354119 1.086346 || N -3.909425 -1.982031 -0.273899 || H -2.510781 3.122511 1.223115 || H -4.881388 -1.903324 -0.017740 || N 0.342421 -0.174174 -0.610213 || N 1.029080 1.032857 -1.022898 || C 0.731370 -1.316901 -1.213915 || H -4.112750 2.446864 1.367523 || H -3.567132 -2.837137 -0.683819 || C 2.985978 2.296870 -1.360716 || H 3.495510 2.873758 -0.582521 || H 2.267284 2.932423 -1.879948 || H 3.748307 1.965988 -2.075282 || C 2.301353 1.092197 -0.757117 || C 3.178260 0.190449 -0.012801 || H 4.210705 0.210212 -0.346040 || C 2.959021 -0.514855 1.130480 || C 4.037953 -1.282016 1.831679 || H 4.171392 -0.896505 2.848488 || H 3.747292 -2.334863 1.917572 || H 4.986554 -1.216454 1.298359 || O 1.791118 -0.586250 1.806369 || H 1.067642 -0.191930 1.290729 || N 1.146955 -2.276271 -1.730863 || H -4.548455 0.277311 0.687236 || H 0.551564 1.779242 -1.486458 =====================================================================6b-enol-ring Thermal Free Energy = -864.124993 Coordinates: Atom XYZ C -3.416009 0.104287 -0.203768 || C -1.187388 0.315825 -0.048813 || C -2.097114 -1.730198 -0.059294 || N -0.961517 -0.989580 0.006866 || N -3.342915 -1.238073 -0.162197 || N -2.355408 0.944518 -0.155193 || N -1.951959 -3.068495 -0.008971 || N -4.638186 0.663939 -0.296109 || H -1.029878 -3.474060 0.030655 || H -5.454416 0.078993 -0.385483 || N -0.057109 1.154914 0.033815 || N 1.262114 0.641498 -0.144664 || C -0.180041 2.475151 -0.153064 || H -2.759276 -3.667042 -0.088944 || H -4.729506 1.664725 -0.376295 || C 1.236017 0.232770 2.314336 || H 0.491191 -0.567222 2.389899 || H 0.723072 1.179873 2.498632 || H 1.992014 0.076160 3.084645 || C 1.858567 0.205862 0.945440 || C 3.176610 -0.350358 0.786861 || H 3.687134 -0.704361 1.672920 || C 3.814614 -0.472209 -0.424768 || C 5.175492 -1.068933 -0.589875 || H 5.124673 -1.928175 -1.267796 || H 5.851427 -0.335746 -1.043681 || H 5.588427 -1.391997 0.366563 || O 3.261828 -0.063508 -1.568474 || H 2.351777 0.313006 -1.344851 || N -0.207724 3.634177 -0.294357 || H -4.152323 -1.823790 -0.204559 || H 1.705506 0.614239 -1.040577 ===================================================================== 1c-keto Thermal Free Energy = -1300.627294 Coordinates: Atom XYZ C -5.116401 -0.665156 0.389850 || C -2.936596 -0.147126 0.096366 || C -3.659260 -2.245861 -0.289579 || N -2.618419 -1.386424 -0.283562 || N -4.930641 -1.946612 0.033044 || N -4.155094 0.282346 0.439776 || N -3.400518 -3.515074 -0.679873 || N -6.364423 -0.289515 0.750720 || H -2.443555 -3.804766 -0.810664 || H -7.132275 -0.928881 0.614513 || N -1.914969 0.824765 0.119953 || N -0.691557 0.358579 -0.163745 || C -2.214079 2.186387 0.590634 || H -2.277394 2.892172 -0.239414 || H -3.169352 2.156675 1.105116 || H -1.436496 2.496157 1.287491 || H -4.117030 -4.218147 -0.583865 || H -6.561102 0.687310 0.905578 || C 0.642812 2.492097 -0.544683 || C 0.406845 0.989723 -0.393266 || C 1.609173 0.106165 -0.665583 || H 2.089373 0.374331 -1.612912 || H 1.239917 -0.917951 -0.776072 || C 2.658230 0.126520 0.446853 || O 2.469183 0.788220 1.464325 || C 3.901214 -0.683860 0.271813 || C 4.135803 -1.467702 -0.871980 || C 4.866727 -0.659994 1.295119 || C 5.312349 -2.210710 -0.988053 || H 3.409247 -1.507692 -1.675758 || C 6.040608 -1.400505 1.177052 || H 4.681398 -0.054177 2.175527 || C 6.265678 -2.178001 0.034073 || H 5.483471 -2.813358 -1.874575 || H 6.779878 -1.374166 1.971790 || H 7.180439 -2.755914 -0.058362 || F 1.868204 2.729233 -1.077201 || F 0.593706 3.205659 0.610660 || F -0.255023 3.061844 -1.395091 || H -5.671144 -2.618247 0.009310 || H -0.620104 -0.638069 -0.203576 =====================================================================1c-enol Thermal Free Energy = -1300.64087 Coordinates: Atom XYZ C -4.214861 -1.661278 -0.584125 || C -2.369919 -0.392702 -0.340301 || C -3.959864 -0.368406 1.251778 || N -2.753895 0.087707 0.841476 || N -4.729531 -1.247032 0.585218 || N -3.035063 -1.253687 -1.109563 || N -4.415009 0.087145 2.437684 || N -4.922497 -2.563090 -1.297666 || H -3.897381 0.795386 2.934333 || H -5.852256 -2.816108 -1.000372 || N -1.080416 -0.004533 -0.786985 || N -0.765588 1.335063 -0.407203 || C -0.765385 -0.265979 -2.214020 || H 0.281868 -0.018254 -2.382803 || H -0.928476 -1.321132 -2.420802 || H -1.400984 0.339697 -2.867139 || H -5.333172 -0.177104 2.759395 || H -4.612525 -2.819667 -2.222200 || C 0.715650 3.110240 0.011561 || C 0.486938 1.612205 -0.232009 || C 1.715590 0.846951 -0.201286 || H 2.615347 1.441968 -0.285161 || C 1.902811 -0.486310 0.072061 || O 0.911140 -1.345789 0.336755 || C 3.249230 -1.097992 0.161518 || C 3.420008 -2.284321 0.899201 || C 4.367632 -0.529258 -0.476340 || C 4.679696 -2.874060 1.011775 || H 2.565094 -2.734236 1.390689 || C 5.623792 -1.124650 -0.366113 || H 4.258303 0.364279 -1.081531 || C 5.785976 -2.296449 0.381325 || H 4.796342 -3.784023 1.592548 || H 6.474443 -0.678029 -0.871736 || H 6.765448 -2.757393 0.466347 || F -0.404522 3.850361 -0.017504 || F 1.559507 3.625323 -0.924675 || F 1.303124 3.323595 1.219156 || H 0.035831 -0.941838 0.061706 || H -5.611925 -1.565530 0.931539 || H -1.477836 2.025832 -0.282537 =====================================================================1c-enol-ring Thermal Free Energy = -1300.640524 Coordinates: Atom XYZ C 4.700738 -0.938675 0.291354 || C 2.577993 -0.179278 0.436900 || C 3.110901 -1.757934 -1.086368 || N 2.150234 -0.977372 -0.553269 || N 4.404405 -1.779275 -0.716921 || N 3.831921 -0.121461 0.916173 || N 2.732338 -2.614741 -2.067088 || N 5.981495 -0.935910 0.739322 || H 1.817227 -2.509100 -2.478035 || H 6.686041 -1.410358 0.195146 || N 1.661299 0.699558 0.985769 || N 0.299406 0.360701 0.781605 || C 1.898018 1.263650 2.321188 || H 1.703669 0.521434 3.106074 || H 2.932958 1.592536 2.382460 || H 1.234198 2.117360 2.456954 || H 3.444680 -3.097193 -2.593649 || H 6.273301 -0.203475 1.368587 || C 0.180161 2.351703 -0.710849 || C -0.418704 1.129210 0.007829 || C -1.804231 0.847660 -0.201845 || H -2.363642 1.485649 -0.866457 || C -2.430215 -0.229470 0.401228 || O -1.758282 -1.058071 1.197392 || C -3.855941 -0.566736 0.216672 || C -4.320017 -1.837867 0.604850 || C -4.769878 0.351304 -0.335293 || C -5.659831 -2.185606 0.432019 || H -3.624161 -2.550183 1.032611 || C -6.108620 0.000927 -0.502684 || H -4.448064 1.347133 -0.619170 || C -6.558303 -1.268730 -0.122503 || H -6.001612 -3.172154 0.729883 || H -6.802496 0.721586 -0.924203 || H -7.601758 -1.538615 -0.254355 || F 0.659155 3.262370 0.169493 || F -0.743249 2.993617 -1.465045 || F 1.188958 2.011159 -1.540793 || H -0.793091 -0.732995 1.232446 || H 5.085341 -2.367671 -1.152944 || H -0.100221 -0.445162 1.218507 =====================================================================2c-keto Thermal Free Energy = -1261.34938 Coordinates: Atom XYZ C -5.217824 -0.169203 0.362732 || C -3.000607 -0.115016 -0.028755 || C -4.098218 -2.068220 -0.145143 || N -2.913436 -1.422590 -0.257871 || N -5.276682 -1.498366 0.161642 || N -4.099529 0.583376 0.282952 || N -4.090501 -3.398423 -0.376757 || N -6.372159 0.470197 0.652336 || H -3.213204 -3.874886 -0.517480 || H -7.207366 -0.067517 0.825824 || N -1.858505 0.668225 -0.108844 || N -0.659590 0.137284 -0.381719 || H -4.927358 -3.938138 -0.218896 || H -6.349342 1.443204 0.915854 || C 0.407807 2.364134 -0.323243 || C 0.405173 0.852235 -0.477695 || C 1.703277 0.157886 -0.793194 || H 2.224048 0.659236 -1.617209 || H 1.464232 -0.852739 -1.138851 || C 2.645515 0.059434 0.411780 || O 2.290126 0.488901 1.505794 || C 3.982615 -0.575413 0.222944 || C 4.398558 -1.102676 -1.012708 || C 4.852234 -0.648281 1.326975 || C 5.658993 -1.689639 -1.139623 || H 3.749122 -1.063344 -1.880128 || C 6.110073 -1.232294 1.197798 || H 4.526745 -0.240978 2.278120 || C 6.515967 -1.754380 -0.036906 || H 5.970507 -2.094658 -2.097336 || H 6.774619 -1.282098 2.054896 || H 7.496671 -2.209651 -0.138024 || F -0.348819 2.963700 -1.288123 || F 1.645607 2.889150 -0.412465 || F -0.119449 2.766669 0.866152 || H -1.997492 1.656074 0.086216 || H -6.127055 -2.019491 0.234398 || H -0.589754 -0.851230 -0.515743 =====================================================================2c-enol Thermal Free Energy = -1261.356769 Coordinates: Atom XYZ C -3.663478 -2.320804 -0.353637 || C -2.341386 -0.514391 -0.105283 || C -4.553624 -0.321650 0.219683 || N -3.348061 0.294735 0.214828 || N -4.771976 -1.620166 -0.051988 || N -2.411189 -1.818475 -0.401699 || N -5.626716 0.443395 0.512048 || N -3.809801 -3.638713 -0.614074 || H -5.495145 1.401898 0.795333 || H -4.736263 -4.027677 -0.698858 || N -1.048341 -0.012125 -0.130284 || N -0.798868 1.304309 -0.043945 || H -6.536007 0.017898 0.604201 || H -3.020853 -4.169362 -0.949746 || C 0.581639 3.222877 -0.140002 || C 0.426321 1.714302 -0.146380 || C 1.659369 0.944982 -0.310213 || H 2.380108 1.333447 -1.020505 || C 2.026653 -0.142043 0.423759 || O 1.311747 -0.612268 1.482290 || C 3.255241 -0.926085 0.178306 || C 3.854339 -1.641395 1.231345 || C 3.844088 -0.973834 -1.098837 || C 5.024774 -2.370309 1.014308 || H 3.406591 -1.614544 2.218242 || C 5.014636 -1.701725 -1.310681 || H 3.375527 -0.461793 -1.932915 || C 5.610363 -2.401184 -0.255044 || H 5.479922 -2.912120 1.837928 || H 5.454231 -1.733586 -2.302926 || H 6.519318 -2.971003 -0.423039 || F -0.583585 3.893840 -0.087514 || F 1.238996 3.648505 -1.257081 || F 1.330963 3.642827 0.918387 || H 0.632025 0.019295 1.763271 || H -0.332301 -0.658563 -0.456653 || H -5.683244 -2.031472 -0.031559 || H -1.544188 1.956009 0.096714 =====================================================================2c-enol-ring Thermal Free Energy = -1261.3567 Coordinates: Atom XYZ C 4.929022 -0.581736 -0.024319 || C 2.736146 -0.073277 -0.002536 || C 3.373568 -2.225874 -0.052201 || N 2.344066 -1.347792 -0.027358 || N 4.679286 -1.904434 -0.054057 || N 3.993632 0.390205 0.001432 || N 3.055058 -3.538019 -0.063412 || N 6.223830 -0.193311 0.000568 || H 2.089947 -3.817107 -0.146965 || H 6.949016 -0.880682 -0.135323 || N 1.772763 0.914320 0.020194 || N 0.466849 0.594289 0.017002 || H 3.782475 -4.228744 -0.164191 || H 6.450021 0.784577 -0.096252 || C -0.223632 2.965974 0.063911 || C -0.500929 1.467778 0.032822 || C -1.870467 1.019873 0.023662 || H -2.643661 1.771024 0.072398 || C -2.229416 -0.305643 -0.016702 || O -1.312025 -1.290125 -0.033704 || C -3.627193 -0.784526 -0.023443 || C -3.904927 -2.119103 0.327907 || C -4.699188 0.058136 -0.375736 || C -5.218380 -2.591260 0.343309 || H -3.087911 -2.778712 0.596662 || C -6.009598 -0.417751 -0.360810 || H -4.513980 1.081549 -0.683867 || C -6.276062 -1.743358 0.001305 || H -5.414646 -3.621809 0.623925 || H -6.822966 0.244692 -0.641177 || H -7.297542 -2.111597 0.010825 || F 0.513329 3.310426 1.155935 || F -1.341706 3.713693 0.086421 || F 0.500785 3.356628 -1.020947 || H -0.404221 -0.876600 -0.006498 || H 2.108138 1.872355 0.038105 || H 5.405447 -2.591615 -0.075751 || H 0.222362 -0.375240 0.001510 =====================================================================2c-ring Thermal Free Energy = -1184.949213 Coordinates: Atom XYZ C -1.981991 -2.884768 -0.506259 || C -0.782466 -1.078650 0.056220 || C -2.822462 -1.359613 0.941003 || N -1.696213 -0.599725 0.885607 || N -3.008856 -2.510012 0.274472 || N -0.829769 -2.182326 -0.672777 || N -3.815456 -0.917529 1.733900 || N -2.095512 -4.037826 -1.189855 || H -3.690692 -0.076021 2.275095 || H -2.938709 -4.586284 -1.119967 || N 0.421549 -0.311017 -0.048893 || N 1.604750 -0.967950 -0.006402 || H -4.651763 -1.468542 1.851559 || H -1.348783 -4.341084 -1.795634 || C 3.967426 -0.356595 0.114286 || C 2.517959 -0.003839 0.012880 || C 1.944522 1.283968 -0.018051 || H 2.445536 2.238798 -0.058945 || C 0.577631 1.062140 -0.062114 || C -0.503933 2.052710 -0.212302 || C -1.501348 1.908187 -1.192018 || C -0.498149 3.203211 0.593502 || C -2.480714 2.889523 -1.349736 || H -1.504615 1.037543 -1.840685 || C -1.479088 4.184318 0.431571 || H 0.266583 3.321157 1.355164 || C -2.474481 4.029125 -0.537803 || H -3.244542 2.767420 -2.111806 || H -1.466704 5.065863 1.065442 || H -3.237543 4.791457 -0.663086 || F 4.367617 -0.526652 1.406783 || F 4.747854 0.625487 -0.402042 || F 4.273664 -1.503325 -0.535540 || H -3.848594 -3.047260 0.353250 || H 1.756728 -1.956238 0.007359 =====================================================================3c-keto Thermal Free Energy = -1492.32543 Coordinates: Atom XYZ C -4.609163 1.618165 -0.582883 || C -2.519644 1.000806 -0.005295 || C -3.151020 3.152200 0.201872 || N -2.174945 2.233591 0.372064 || N -4.389543 2.904439 -0.260152 || N -3.704093 0.620276 -0.491951 || N -2.861734 4.424591 0.556236 || N -5.844386 1.287149 -1.026157 || H -1.914484 4.667401 0.801922 || H -6.499673 2.020679 -1.249328 || N -1.561451 -0.015306 0.162788 || N -0.268432 0.441841 0.226411 || H -3.522217 5.159209 0.354281 || H -5.998493 0.365156 -1.404784 || C 0.718050 -1.532310 1.465623 || C 0.733629 -0.198325 0.711925 || C 2.059333 0.529715 0.655184 || H 2.502604 0.604363 1.654127 || H 1.854886 1.550688 0.318226 || C 3.071307 -0.107840 -0.297552 || O 2.755348 -1.089476 -0.964648 || C 4.431600 0.497826 -0.403459 || C 5.367500 -0.103097 -1.265409 || C 4.804602 1.644041 0.320900 || C 6.648032 0.428576 -1.398898 || H 5.074624 -0.986846 -1.821886 || C 6.087855 2.176836 0.183944 || H 4.104171 2.130230 0.990855 || C 7.010607 1.570800 -0.673937 || H 7.363658 -0.043241 -2.065225 || H 6.365766 3.062751 0.746303 || H 8.008582 1.986118 -0.777989 || F 1.859758 -1.670764 2.189340 || F 0.627434 -2.633546 0.688407 || F -0.305026 -1.579777 2.355818 || C -1.894568 -1.368508 -0.230330 || C -2.669666 -2.172281 0.607444 || C -1.461066 -1.840955 -1.472548 || C -3.007663 -3.464756 0.200560 || H -3.004732 -1.785810 1.563738 || C -1.793131 -3.137923 -1.869762 || H -0.872027 -1.199397 -2.120448 || C -2.566739 -3.951074 -1.034937 || H -3.611184 -4.091675 0.849892 || H -1.455879 -3.507794 -2.833296 || H -2.827738 -4.957834 -1.347063 || H -5.086428 3.615280 -0.355316 || H -0.090752 1.355880 -0.138229 =====================================================================3c-enol Thermal Free Energy = -1492.332379 Coordinates: Atom XYZ C 4.134880 -1.473229 -0.683326 || C 2.297025 -0.209038 -0.399680 || C 3.796670 0.346024 -1.980571 || N 2.617446 0.632151 -1.379420 || N 4.590715 -0.696184 -1.680214 || N 2.989754 -1.268762 0.009836 || N 4.202864 1.182984 -2.957357 || N 4.869951 -2.553798 -0.344122 || H 3.604815 1.940242 -3.249193 || H 5.780857 -2.686020 -0.755973 || N 1.032888 0.011820 0.219940 || N 0.713820 1.405636 0.296444 || H 5.040217 0.978542 -3.480281 || H 4.609418 -3.098727 0.463280 || C -0.770615 3.206983 0.566940 || C -0.543991 1.712982 0.298471 || C -1.775674 0.984161 0.084804 || H -2.661332 1.465535 0.477662 || C -1.979377 -0.116546 -0.707855 || O -0.998489 -0.736429 -1.382875 || C -3.319166 -0.696399 -0.955422 || C -3.514679 -1.534739 -2.069076 || C -4.409302 -0.438447 -0.102730 || C -4.769959 -2.085349 -2.330880 || H -2.682745 -1.745337 -2.730897 || C -5.660749 -0.993860 -0.365299 || H -4.282291 0.176811 0.781404 || C -5.847624 -1.816436 -1.481896 || H -4.905126 -2.724046 -3.198481 || H -6.488352 -0.790894 0.307417 || H -6.823514 -2.247444 -1.684206 || F -1.595365 3.382356 1.635693 || F -1.377771 3.804923 -0.492376 || F 0.353564 3.897465 0.818381 || H -0.119183 -0.489486 -0.990644 || C 0.766998 -0.707093 1.465973 || C 0.126179 -1.945852 1.427531 || C 1.156672 -0.145179 2.686541 || C -0.120606 -2.632058 2.620694 || H -0.169999 -2.376986 0.477634 || C 0.898445 -0.831258 3.874711 || H 1.657520 0.816870 2.703858 || C 0.260976 -2.076715 3.844862 || H -0.616315 -3.597478 2.589075 || H 1.202207 -0.395627 4.821781 || H 0.063625 -2.609620 4.770051 || H 5.449559 -0.878131 -2.159048 || H 1.426018 2.105879 0.345784 =====================================================================3c-enol-ring Thermal Free Energy = -1492.336608 Coordinates: Atom XYZ C 4.113824 1.882499 -0.500294 || C 2.146091 0.837463 -0.150885 || C 2.258791 3.087953 -0.051187 || N 1.487977 1.985658 0.054090 || N 3.577342 3.102841 -0.314748 || N 3.447685 0.712993 -0.445047 || N 1.641018 4.284595 0.100238 || N 5.446435 1.821388 -0.743646 || H 0.694590 4.303465 0.448519 || H 5.941556 2.673561 -0.958590 || N 1.414897 -0.337659 -0.011433 || N 0.005728 -0.188327 -0.130848 || H 2.203246 5.118134 0.181187 || H 5.845657 0.944129 -1.041208 || C -0.130336 -0.723936 2.304936 || C -0.731952 -0.377990 0.931186 || C -2.152837 -0.260161 0.845482 || H -2.734188 -0.403577 1.741473 || C -2.793106 0.061914 -0.339298 || O -2.102522 0.291025 -1.453437 || C -4.256876 0.195345 -0.476445 || C -4.789496 0.819293 -1.620513 || C -5.140278 -0.290306 0.506865 || C -6.168722 0.964640 -1.770084 || H -4.117403 1.194373 -2.383516 || C -6.517864 -0.146034 0.351517 || H -4.761123 -0.798510 1.386532 || C -7.037314 0.483618 -0.785342 || H -6.564674 1.453707 -2.654816 || H -7.186533 -0.531010 1.115142 || H -8.110991 0.594397 -0.903376 || F 0.496900 -1.922243 2.282926 || F -1.082447 -0.802695 3.264573 || F 0.760866 0.201277 2.719909 || H -1.115494 0.184541 -1.226428 || C 1.922421 -1.587930 -0.527859 || C 1.443051 -2.100450 -1.738517 || C 2.879658 -2.294245 0.206231 || C 1.927473 -3.322721 -2.213421 || H 0.697161 -1.551098 -2.302460 || C 3.370813 -3.507445 -0.281140 || H 3.235657 -1.890683 1.147425 || C 2.894128 -4.027318 -1.489550 || H 1.552253 -3.718516 -3.152530 || H 4.118081 -4.050603 0.289695 || H 3.270856 -4.975267 -1.861841 || H 4.112077 3.946170 -0.368172 || H -0.410807 0.055971 -1.006529 =====================================================================5c-keto Thermal Free Energy = -1598.375443 Coordinates: Atom XYZ C 4.601146 -1.366325 0.448094 || C 2.576891 -0.491376 -0.044753 || C 3.315683 -2.314419 -1.143201 || N 2.323527 -1.414875 -0.974482 || N 4.475564 -2.345869 -0.462219 || N 3.682639 -0.409125 0.702021 || N 3.110048 -3.284473 -2.063465 || N 5.749996 -1.315421 1.159743 || H 2.310641 -3.221876 -2.674887 || H 6.409518 -2.075041 1.089408 || N 1.590472 0.483443 0.211283 || N 0.520386 0.422186 -0.592281 || C 1.857495 1.553173 1.185653 || H 3.868264 -3.902252 -2.309182 || H 5.825260 -0.670359 1.931157 || C -0.986309 2.426585 -1.027947 || C -0.609741 1.034777 -0.521191 || C -1.678739 0.317157 0.280487 || H -2.086827 0.965707 1.063293 || H -1.194375 -0.523769 0.786060 || C -2.830609 -0.224306 -0.567136 || O -2.815625 -0.093388 -1.788394 || C -3.957324 -0.923429 0.121417 || C -3.991789 -1.107166 1.515244 || C -5.017948 -1.416968 -0.660526 || C -5.065804 -1.770266 2.112390 || H -3.187946 -0.739895 2.143331 || C -6.089389 -2.076811 -0.063105 || H -4.986972 -1.273116 -1.735155 || C -6.115187 -2.254829 1.325852 || H -5.082444 -1.907824 3.189047 || H -6.903462 -2.452676 -0.675342 || H -6.949987 -2.769588 1.792166 || F -2.170079 2.821926 -0.495228 || F -1.129104 2.533723 -2.374992 || F -0.072591 3.364773 -0.655341 || F 1.488418 2.734914 0.647350 || F 1.197042 1.344017 2.344340 || F 3.185115 1.565834 1.430124 || H 5.181118 -3.036796 -0.619741 || H 0.614320 -0.197928 -1.371149 =====================================================================5c-enol Thermal Free Energy = -1598.381344 Coordinates: Atom XYZ C -3.424306 -2.139057 0.466465 || C -1.920126 -0.520652 0.088656 || C -1.942044 -1.559914 2.073688 || N -1.367577 -0.613460 1.286979 || N -2.966453 -2.348940 1.710866 || N -2.931992 -1.217218 -0.401497 || N -1.435451 -1.710535 3.310916 || N -4.451956 -2.892254 0.034337 || H -0.663314 -1.137362 3.613666 || H -4.870472 -3.575218 0.646772 || N -1.283547 0.435493 -0.797076 || N -0.853108 1.636075 -0.115261 || C -2.029646 0.842652 -1.974692 || H -1.821993 -2.401443 3.935337 || H -4.830057 -2.749115 -0.889240 || C 0.635487 2.978627 1.083727 || C 0.371134 1.672921 0.305611 || C 1.540561 0.831161 0.259364 || H 2.323090 1.142948 0.937996 || C 1.858568 -0.249380 -0.528562 || O 1.047032 -0.804329 -1.432709 || C 3.176726 -0.919525 -0.449215 || C 3.285879 -2.267162 -0.841369 || C 4.328682 -0.246313 -0.000919 || C 4.511210 -2.929397 -0.763731 || H 2.405920 -2.793308 -1.193086 || C 5.552849 -0.910375 0.068019 || H 4.282190 0.803494 0.267508 || C 5.648113 -2.254570 -0.308381 || H 4.577410 -3.972117 -1.058865 || H 6.434265 -0.374670 0.406598 || H 6.602607 -2.769225 -0.253141 || F -0.405926 3.823909 1.109886 || F 1.685518 3.653650 0.550185 || F 0.961649 2.701398 2.373626 || H 0.141538 -0.411161 -1.355174 || F -1.317068 1.777241 -2.631857 || F -3.237531 1.379162 -1.702736 || F -2.203590 -0.190225 -2.812323 || H -3.357589 -3.038835 2.320012 || H -1.475273 2.406213 0.025445 =====================================================================5c-enol-ring Thermal Free Energy = -1598.385856 Coordinates: Atom XYZ C 4.364323 1.378124 -0.118284 || C 2.335523 0.412244 -0.121682 || C 2.596746 2.440690 0.805350 || N 1.749159 1.426747 0.504658 || N 3.909965 2.468226 0.523481 || N 3.614236 0.308837 -0.471944 || N 2.067158 3.509317 1.433880 || N 5.671455 1.343857 -0.448261 || H 1.095352 3.505191 1.701710 || H 6.282424 2.092652 -0.161273 || N 1.500647 -0.698584 -0.411484 || N 0.105496 -0.417618 -0.431861 || C 1.893277 -1.615372 -1.442909 || H 2.660770 4.274038 1.715274 || H 6.060477 0.518806 -0.877397 || C 0.001052 -1.675763 1.726606 || C -0.611626 -0.860182 0.572004 || C -2.006561 -0.586743 0.623357 || H -2.567937 -0.945653 1.470307 || C -2.650432 0.151529 -0.360396 || O -1.983800 0.641356 -1.399281 || C -4.090260 0.470286 -0.341258 || C -4.587512 1.463750 -1.206628 || C -4.985726 -0.195482 0.518075 || C -5.942909 1.791061 -1.202269 || H -3.905817 1.980200 -1.872182 || C -6.340301 0.132208 0.515490 || H -4.637389 -0.983104 1.176686 || C -6.823219 1.127662 -0.341592 || H -6.311393 2.563827 -1.869770 || H -7.020172 -0.393548 1.178518 || H -7.879013 1.381097 -0.340393 || F 0.554574 -2.825956 1.278699 || F -0.929613 -2.022481 2.643843 || F 0.958278 -0.986478 2.382319 || H -1.008568 0.378735 -1.295933 || F 2.999232 -2.301875 -1.106461 || F 2.137909 -1.022418 -2.643645 || F 0.909694 -2.510297 -1.650839 || H 4.500666 3.236308 0.770712 || H -0.310731 0.096627 -1.181732 =====================================================================6c-keto Thermal Free Energy = -1353.549057 Coordinates: Atom XYZ C 4.743480 -0.478390 0.319502 || C 2.431654 -0.368772 0.425564 || C 3.457063 -2.056873 -0.785599 || N 2.344619 -1.457632 -0.346518 || N 4.656499 -1.567266 -0.452552 || N 3.631073 0.120745 0.758676 || N 3.369936 -3.145707 -1.557718 || N 5.942961 0.011403 0.652294 || H 2.473237 -3.511601 -1.806602 || H 6.774580 -0.436517 0.324097 || N 1.209282 0.289885 0.907959 || N 0.808327 1.263338 -0.014858 || C 1.475541 0.925524 2.206194 || H 4.201479 -3.593755 -1.886043 || H 6.007986 0.825472 1.229290 || C -0.886120 2.624840 -1.160370 || C -0.445791 1.551476 -0.147677 || C -1.498570 0.821167 0.706589 || H -2.332103 1.470056 0.877081 || H -1.065894 0.542367 1.644632 || C -1.974413 -0.441855 -0.034960 || O -1.192286 -1.046199 -0.813757 || C -3.407229 -0.965362 0.176288 || C -4.278594 -0.292310 1.043278 || C -3.839695 -2.114914 -0.498651 || C -5.582391 -0.768812 1.235253 || H -3.948479 0.585455 1.558703 || C -5.143493 -2.591477 -0.306646 || H -3.174380 -2.628741 -1.160584 || C -6.014839 -1.918366 0.560294 || H -6.247670 -0.254964 1.897187 || H -5.473686 -3.469244 -0.821984 || H -7.010322 -2.282111 0.706930 || F -2.011675 3.225347 -0.718733 || F -1.124933 2.044705 -2.355720 || F 0.092178 3.545388 -1.294369 || N 1.685037 1.414977 3.221944 || H 5.488125 -2.015254 -0.780736 || H 1.491524 1.736028 -0.571460 =====================================================================6c-enol Thermal Free Energy = -1353.562221 Coordinates: Atom XYZ C 4.042563 -1.919876 0.475017 || C 2.397588 -0.415704 0.252820 || C 4.237538 -0.210701 -0.998374 || N 3.009380 0.283185 -0.686812 || N 4.793088 -1.306531 -0.455834 || N 2.818249 -1.502380 0.885034 || N 4.940583 0.458674 -1.929524 || N 4.534667 -3.030969 1.052186 || H 4.545438 1.274562 -2.370752 || H 5.454285 -3.362778 0.805591 || N 1.087809 0.018533 0.615313 || N 0.766707 1.361344 0.349036 || C 0.439791 -0.641755 1.596533 || H 5.847331 0.123602 -2.216284 || H 4.009737 -3.500903 1.773382 || C -0.675724 3.204978 0.131488 || C -0.483645 1.687439 0.243952 || C -1.717809 0.931245 0.207821 || H -2.585770 1.436837 0.611908 || C -1.938499 -0.267195 -0.414621 || O -1.019493 -0.915564 -1.161841 || C -3.236961 -0.968741 -0.380238 || C -3.581664 -1.853422 -1.419165 || C -4.142555 -0.772734 0.679223 || C -4.811493 -2.512008 -1.405402 || H -2.890080 -2.012375 -2.238506 || C -5.370137 -1.433294 0.688228 || H -3.880150 -0.125085 1.508919 || C -5.709863 -2.302928 -0.354410 || H -5.068541 -3.185940 -2.216810 || H -6.056663 -1.277933 1.514634 || H -6.665833 -2.817669 -0.343897 || F 0.464410 3.907737 0.219979 || F -1.504092 3.649269 1.112759 || F -1.259311 3.528088 -1.050231 || H -0.235039 -0.372390 -1.329778 || N -0.165461 -1.164825 2.444521 || H 5.696607 -1.640670 -0.724171 || H 1.485603 2.048365 0.243250 =====================================================================6c-enol-ring Thermal Free Energy = -1353.563779 Coordinates: Atom XYZ C 4.704075 -0.916674 0.259335 || C 2.567061 -0.248841 0.349859 || C 3.114662 -1.981416 -0.953256 || N 2.128731 -1.163834 -0.499718 || N 4.410880 -1.898725 -0.611162 || N 3.805185 -0.050601 0.787505 || N 2.751476 -2.947021 -1.817901 || N 5.987783 -0.775588 0.639693 || H 1.785511 -3.044378 -2.089453 || H 6.688457 -1.414428 0.297170 || N 1.602011 0.662675 0.846531 || N 0.220580 0.340740 0.714506 || C 1.906981 1.457458 1.885166 || H 3.440784 -3.588609 -2.178024 || H 6.241111 -0.067419 1.311022 || C 0.150601 2.120201 -1.043107 || C -0.476508 1.017268 -0.171763 || C -1.857767 0.744243 -0.344123 || H -2.396425 1.297374 -1.095895 || C -2.523779 -0.220806 0.403184 || O -1.886872 -0.948643 1.311415 || C -3.957058 -0.528454 0.255810 || C -4.473788 -1.703862 0.834996 || C -4.829243 0.326935 -0.445569 || C -5.825194 -2.020324 0.704016 || H -3.810485 -2.367501 1.377223 || C -6.179932 0.008051 -0.569635 || H -4.467059 1.251799 -0.879880 || C -6.682085 -1.166636 0.001689 || H -6.209084 -2.932955 1.149133 || H -6.841874 0.679559 -1.107219 || H -7.734969 -1.412432 -0.097708 || F 0.624599 3.130793 -0.277499 || F -0.742918 2.658468 -1.898571 || F 1.175648 1.650826 -1.785235 || H -0.915759 -0.666558 1.321853 || N 2.103147 2.184184 2.776890 || H 5.104629 -2.519797 -0.975830 || H -0.202517 -0.371957 1.274016 ===================================================================== 1d Thermal Free Energy = -850.287131 Coordinates: Atom XYZ C -3.908872 -0.056592 -0.111870 || C -1.698234 -0.533490 -0.005486 || C -2.388269 1.594977 -0.334149 || N -1.349512 0.752362 -0.193196 || N -3.690941 1.259065 -0.299101 || N -2.963324 -1.000469 0.030027 || N -2.094381 2.911946 -0.500088 || N -5.204519 -0.462106 -0.034250 || H -1.142520 3.165182 -0.719016 || H -5.925053 0.178733 -0.331450 || N -0.692518 -1.450477 0.186275 || N 0.630098 -1.115022 -0.202831 || C -0.949964 -2.880820 0.014332 || H -1.920415 -3.121961 0.441470 || H -0.938748 -3.161680 -1.047062 || H -0.170228 -3.435140 0.538947 || H -2.831095 3.533331 -0.798885 || H -5.399678 -1.450760 -0.085151 || C 1.324214 -0.405922 0.623967 || C 2.717199 -0.081732 0.197178 || C 3.362113 -0.837059 -0.801227 || C 3.414498 0.987895 0.785272 || C 4.663018 -0.530446 -1.196423 || H 2.835240 -1.668597 -1.255320 || C 4.715442 1.301004 0.380630 || H 2.943459 1.591349 1.553603 || C 5.345121 0.542724 -0.609001 || H 5.148224 -1.130282 -1.960934 || H 5.234121 2.136346 0.841538 || H 6.358333 0.781350 -0.918718 || C 0.842672 0.089338 1.961115 || H 1.630733 -0.004182 2.712509 || H 0.555162 1.144119 1.895893 || H -0.034314 -0.475022 2.280086 || H -4.429416 1.925355 -0.402603 || H 1.008257 -1.414484 -1.078798 =====================================================================2d Thermal Free Energy = -811.0046 Coordinates: Atom XYZ C -4.053999 -0.589411 -0.002153 || C -1.805356 -0.382158 0.026864 || C -3.096050 1.454807 -0.115340 || N -1.844301 0.950877 -0.058901 || N -4.236446 0.741975 -0.093780 || N -2.863568 -1.213466 0.060047 || N -3.208647 2.802940 -0.178055 || N -5.165046 -1.364409 0.057020 || H -2.381039 3.356943 -0.336735 || H -6.059968 -0.946590 -0.148024 || N -0.593601 -1.024695 0.090802 || N 0.589344 -0.359610 0.042547 || H -4.111858 3.213228 -0.359546 || H -5.067306 -2.363996 -0.036476 || C 1.683300 -1.052049 0.092845 || C 2.950655 -0.276071 0.048097 || C 2.987298 1.061764 0.489733 || C 4.138088 -0.846805 -0.445854 || C 4.167484 1.801660 0.433138 || H 2.082531 1.509298 0.886170 || C 5.319275 -0.101918 -0.507188 || H 4.145064 -1.869934 -0.806915 || C 5.341016 1.223964 -0.067089 || H 4.174714 2.828434 0.787698 || H 6.221305 -0.560894 -0.901324 || H 6.260859 1.799777 -0.108180 || C 1.707818 -2.559756 0.199656 || H 1.300254 -3.035487 -0.701414 || H 2.716394 -2.940111 0.353712 || H 1.104717 -2.893935 1.053109 || H -0.640687 -2.037680 0.135432 || H -5.141735 1.164066 -0.141651 || H 0.615438 0.637426 -0.029837 =====================================================================3d Thermal Free Energy = -1041.982997 Coordinates: Atom XYZ C 3.779085 -1.071236 -0.130075 || C 1.574702 -0.615811 0.059328 || C 2.296378 -2.755401 0.109559 || N 1.247547 -1.912561 0.178391 || N 3.586197 -2.399816 -0.032278 || N 2.816575 -0.131618 -0.109849 || N 2.028921 -4.080257 0.230462 || N 5.061975 -0.638845 -0.242330 || H 1.069999 -4.387786 0.172082 || H 5.780272 -1.314270 -0.456633 || N 0.539592 0.296606 0.149684 || N -0.748742 -0.206741 -0.195406 || H 2.760212 -4.743945 0.024803 || H 5.223168 0.323789 -0.498021 || C -1.712089 0.106358 0.607919 || C -3.070580 -0.357653 0.204297 || C -3.228174 -1.405563 -0.723801 || C -4.222729 0.243603 0.740634 || C -4.498847 -1.838298 -1.098456 || H -2.345574 -1.878375 -1.139206 || C -5.496450 -0.183573 0.354439 || H -4.135160 1.058167 1.451433 || C -5.639662 -1.227128 -0.562924 || H -4.601279 -2.655216 -1.806834 || H -6.373913 0.299937 0.773353 || H -6.629237 -1.564236 -0.857095 || C -1.552634 0.874273 1.894822 || H -1.734857 1.944471 1.741044 || H -2.260149 0.519047 2.646664 || H -0.537063 0.761016 2.275978 || C 0.758134 1.701425 -0.074242 || C 1.453808 2.460947 0.873309 || C 0.247622 2.314430 -1.225263 || C 1.653795 3.826222 0.659621 || H 1.838365 1.980947 1.766724 || C 0.437950 3.684585 -1.425785 || H -0.294425 1.721921 -1.954402 || C 1.144295 4.443971 -0.488044 || H 2.198290 4.408920 1.396815 || H 0.039614 4.154487 -2.320234 || H 1.293706 5.507634 -0.647376 || H 4.334202 -3.062828 -0.062338 || H -0.898256 -0.767957 -1.009459 =====================================================================5d Thermal Free Energy = -1148.031601 Coordinates: Atom XYZ C 3.716061 -0.748660 -0.220189 || C 1.577627 -0.095658 0.036454 || C 2.055908 -2.279767 -0.208269 || N 1.100977 -1.337318 -0.031059 || N 3.375716 -2.046425 -0.303910 || N 2.853130 0.278958 -0.059385 || N 1.640326 -3.562835 -0.276311 || N 5.029120 -0.440130 -0.291612 || H 0.653034 -3.764704 -0.309976 || H 5.697363 -1.159458 -0.521449 || N 0.619562 0.916489 0.257625 || N -0.717437 0.655211 -0.206211 || C 0.975266 2.283639 0.061361 || H 2.301169 -4.289109 -0.505809 || H 5.310847 0.527053 -0.334831 || C -1.500688 0.095257 0.655783 || C -2.887318 -0.175955 0.178319 || C -3.397014 0.477280 -0.960720 || C -3.713011 -1.087613 0.859011 || C -4.693678 0.223677 -1.403277 || H -2.770234 1.188275 -1.486564 || C -5.009813 -1.347529 0.407814 || H -3.348420 -1.608581 1.737251 || C -5.504952 -0.692416 -0.722151 || H -5.074497 0.742898 -2.277733 || H -5.630586 -2.060394 0.941977 || H -6.515076 -0.889701 -1.068649 || C -1.128942 -0.286259 2.061897 || H -1.920827 0.006054 2.756177 || H -1.000250 -1.371253 2.134801 || H -0.193331 0.185720 2.358753 || F -0.093494 3.066767 0.313583 || F 1.957955 2.675150 0.894901 || F 1.381708 2.584274 -1.204815 || H 4.047943 -2.776472 -0.426967 || H -1.019076 0.890322 -1.130190 =====================================================================6d Thermal Free Energy = -903.210645 Coordinates: Atom XYZ C 3.906681 -0.100189 -0.088784 || C 1.705886 0.337281 -0.065118 || C 2.401980 -1.775995 -0.320131 || N 1.345766 -0.928628 -0.224284 || N 3.694983 -1.418111 -0.255513 || N 2.936465 0.839227 0.008129 || N 2.118256 -3.082225 -0.486690 || N 5.182492 0.325108 -0.010427 || H 1.159973 -3.382760 -0.573864 || H 5.940271 -0.333714 -0.099771 || N 0.662673 1.277892 0.062649 || N -0.687403 0.955266 -0.327295 || C 0.935952 2.588011 0.032009 || H 2.864705 -3.750849 -0.597045 || H 5.382422 1.307656 0.093669 || C -1.386701 0.351432 0.580822 || C -2.784199 0.020959 0.187482 || C -3.418314 0.711431 -0.863463 || C -3.494101 -0.989072 0.860513 || C -4.725871 0.397564 -1.228782 || H -2.882258 1.499635 -1.379583 || C -4.800486 -1.309525 0.483903 || H -3.030073 -1.540379 1.670937 || C -5.420828 -0.616850 -0.558832 || H -5.205594 0.946324 -2.033632 || H -5.331500 -2.098271 1.007911 || H -6.439354 -0.860989 -0.845544 || C -0.906368 -0.027644 1.953761 || H -1.688618 0.152895 2.694146 || H -0.654504 -1.093426 1.978511 || H -0.013816 0.533666 2.228816 || N 1.093986 3.745044 0.029197 || H 4.441699 -2.079526 -0.325835 || H -1.055666 1.180304 -1.229371 =====================================================================