1939021 -OEChem-03302404073D 51 53 0 0 0 0 0 0 0999 V2000 3.8312 -3.1709 0.6932 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.2572 0.9116 -0.4548 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0579 1.7931 -0.4207 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9502 1.4013 1.9489 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5917 -1.2117 -0.0848 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6308 -1.7471 -0.7423 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6352 0.1616 0.5559 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4508 -0.4798 0.0367 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5726 -1.9373 0.1845 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1759 0.3858 -0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8730 -0.2374 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6390 0.6580 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0991 1.2851 -0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3256 1.4119 -0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9553 -1.7907 0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6102 -0.9695 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5271 0.1031 1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5578 -0.3499 -1.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6045 0.2282 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8558 1.4046 0.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 1.0367 -1.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9019 0.3375 1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9326 -0.1156 -1.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2450 1.2799 0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9010 1.0338 -0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1680 0.9121 -1.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0746 0.4781 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7833 -0.3255 -0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1780 0.2086 2.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1132 -0.5752 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9026 -2.1207 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6885 2.4300 -0.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9867 0.1920 2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0414 -0.6161 -2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2219 -2.8805 0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3556 1.5976 1.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2255 0.9407 -2.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4137 0.6066 2.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4687 -0.2022 -2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6659 0.7286 -2.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2719 1.5354 -0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5398 0.2110 0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5628 -0.1247 -0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9321 -0.2545 -2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1142 -1.1577 -0.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2275 -0.2270 3.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7413 -0.5189 2.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7647 0.4666 3.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8279 -2.2606 0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2007 -3.0684 -0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6538 -1.3628 -0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 25 1 0 0 0 0 2 28 1 0 0 0 0 3 12 2 0 0 0 0 4 24 1 0 0 0 0 4 29 1 0 0 0 0 5 16 2 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 30 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 13 14 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 32 1 0 0 0 0 17 22 1 0 0 0 0 17 33 1 0 0 0 0 18 23 2 0 0 0 0 18 34 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 19 27 1 0 0 0 0 20 24 1 0 0 0 0 20 36 1 0 0 0 0 21 26 2 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 28 30 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > 1939021 > 1 > 1 14 8 11 13 15 5 12 9 2 4 3 10 6 7 > 40 1 -0.38 10 0.03 11 0.12 12 0.62 13 0.03 14 -0.18 15 0.5 16 0.62 17 -0.15 18 -0.15 19 -0.14 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 0.08 26 -0.15 27 0.14 28 0.34 29 0.28 3 -0.57 30 0.66 31 0.28 32 0.15 33 0.15 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 5 -0.57 6 -0.43 7 -0.57 8 -0.24 9 -0.49 > 7.4 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 9 donor 6 11 17 18 19 22 23 rings 6 13 20 21 24 25 26 rings 6 8 9 10 12 15 16 rings > 31 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 001D964D00000001 > 131.8624 > 50.762 > 10 15 17748828523525626616 10162869 55 16877660197614057830 10674148 151 11167941359948067686 11135609 99 18270118062901376255 11724838 91 17894910724728547710 12236239 1 17917990533972168220 12373685 5 16443056205678865922 12596602 18 17632296739830324081 13692114 37 18337666529325299514 13914758 101 11963390747590433237 14849402 71 17703505605888149576 14856354 85 15410606004279543221 14933364 13 16200431356330076800 15064981 113 13768201632671104187 15142383 8 10592043570498563822 15728490 51 18342173393000954631 1577012 14 18200593592801948313 18335252 98 18060139842892578390 18608769 82 18410852196122172894 20105231 36 17346601884684501158 21049683 271 18408321111913434324 21130935 74 18339074870117285730 21150785 3 17894348886564942692 21267235 1 18202846564915215781 21792938 703 18341067279945407766 22149856 69 18337676295568662593 22224240 67 18334292068352231096 23536379 177 16056596526750314188 23559900 14 15719683146553038973 23569917 315 18335419007679265058 23569943 247 17769388123744821566 249057 3 13334740132759839887 335352 9 18333736832439642052 34797466 226 16702019790877785868 3552219 110 17561090237018732713 3633792 109 13118270448152411253 4173938 188 18340199807946069322 4325135 7 18334575745819087167 44880568 143 16588300528262639999 45266715 3 17385719184465615723 4874694 18 15285356237219347176 5265222 85 15123212395954175260 5381727 24 18335414657193119162 59682541 35 18408600396281769840 6081469 158 13767920217823130078 > 596.64 25.13 2.08 1.45 6.85 1.56 0.66 6.54 -1.25 0.68 0.08 1.28 -0.32 -0.85 > 1273.664 > 333 > 2 5 10 $$$$