1458240 -OEChem-04232404153D 40 43 0 0 0 0 0 0 0999 V2000 2.0790 2.8074 0.5093 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3216 -2.7055 0.5920 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1980 0.2752 0.0072 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2894 -1.6214 -0.2532 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2209 -0.4914 -0.1387 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1784 0.4184 0.1041 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5727 0.6848 0.1423 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7853 1.7974 -0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8686 0.7263 -0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5608 1.0831 -0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8453 -0.2266 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2724 1.5916 -0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8385 -1.0582 0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2544 0.7620 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8589 -1.6901 0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5361 -0.5534 0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0917 1.2569 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3451 -1.6983 -0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3786 2.5858 0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2790 1.1274 0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9970 -0.6342 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4700 -0.8259 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1717 -1.9422 -0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5198 -1.5128 -0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4825 -0.1563 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9983 2.6732 -0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6902 2.1026 -1.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6477 1.0506 0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3468 0.4891 -1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0922 2.6100 -0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0200 -2.0787 0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7494 -1.2066 0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8459 -0.9444 0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7571 -2.6788 0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5387 -1.5121 -1.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2839 3.4257 0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2830 1.4033 0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8074 -2.9473 -0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4076 -2.1163 -0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2414 0.6052 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 15 2 0 0 0 0 3 22 1 0 0 0 0 3 25 1 0 0 0 0 4 21 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 6 17 1 0 0 0 0 6 20 2 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 12 30 1 0 0 0 0 13 16 2 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 32 1 0 0 0 0 17 19 2 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 25 2 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 M END > 1458240 > 0.8 > 1 23 9 12 8 5 18 24 13 17 14 21 15 11 10 20 22 7 19 16 6 25 3 2 4 > 33 1 -0.08 10 -0.14 11 0.12 12 -0.15 13 -0.15 14 0.05 15 0.57 16 -0.15 17 0.17 18 0.06 19 -0.11 2 -0.57 20 0.44 21 0.71 22 0.05 23 -0.15 24 -0.15 25 -0.01 3 -0.28 30 0.15 31 0.15 32 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.48 6 -0.57 7 -0.49 8 0.14 9 0.3 > 5.6 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 5 1 6 17 19 20 rings 5 3 22 23 24 25 rings 5 5 8 9 10 11 rings 6 10 11 12 13 14 16 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0016404000000001 > 59.5849 > 40.684 > 10670039 82 16805315575011721925 11315181 36 18342460326569784105 11524674 6 17060338543994722407 12166972 35 18187368740037091796 12516196 113 18272649039630814056 12760667 363 18341896312002251211 13288520 33 18410292506481406797 13402501 40 18411419501362394726 13533116 47 18129943506591580737 13668630 136 18343023268391998894 13673619 4 18335140907971101829 13685833 64 18342176674239365344 13690498 29 18260543424993076917 13885169 127 18412826855150900153 14123256 34 18342742914164284510 14178184 131 18059291084351754719 14790565 3 17043454137910937552 14931854 50 17967810522560621394 15183329 4 18040431066498690384 15419008 91 18265592382399263372 15927050 60 17697029607344560972 17492 89 18122905588892256879 18006028 8 18131066009479959096 18681886 176 18335978740284436832 19784866 240 18413394236856456361 2026 5 18343582928227249479 20281389 69 9367338237490764822 20554085 129 12685091549270508268 21033650 10 16950556645931128133 21049683 271 18411984702433223152 21130935 74 18201157745066780731 21150785 3 14851605496972991811 21267235 1 18335703866899072929 21623969 137 17917996057737935334 21682296 61 18413110584964075891 22224240 67 16272198679514296686 23198884 109 16298389037006565788 23522609 53 18123504706206946705 23559900 14 18411130372448300057 249999 5 18057878246744405112 3004659 81 18186800279772348696 335352 9 18409443662478489389 3383291 50 18410009965910371259 4046055 25 18041562421658090948 437815 12 18412544309994122785 439807 62 18335143115457515951 465052 167 18202566185592794780 5104073 3 18060423534141187409 559249 180 18411417293928214855 5718773 13 18341610477549767887 59682541 35 18130213923082090994 6138700 20 18409449163498047987 636775 8 18335994133189217414 8863177 126 18340205314157328683 999808 66 18334021609650558995 > 485.79 21.11 2.68 0.74 14.53 0.47 -0.01 -14.73 -3 -1 0.26 -0.31 0.08 1.49 > 1063.857 > 266.9 > 2 5 10 $$$$