51360609 -OEChem-03292403003D 39 42 0 0 0 0 0 0 0999 V2000 3.8446 3.2225 -0.1573 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9785 -1.2931 -0.7461 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7543 -1.5134 -1.4013 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2474 1.5571 -0.1660 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8377 2.0764 0.4549 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5312 0.4711 -0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 -0.7594 -1.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8040 0.8151 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5952 2.5106 0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7276 -1.6863 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6149 1.7471 -0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9916 -0.0418 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 3.7421 0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0677 -2.0148 -0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0399 -2.2091 0.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1648 2.9111 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3205 3.9366 0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2642 0.3041 0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7203 -2.8664 0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6924 -3.0608 1.8536 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0326 -3.3895 1.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0859 -0.8060 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2567 -1.7511 -0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1204 -1.9020 -1.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6521 -0.4766 -1.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7862 -1.3450 -1.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1927 0.9555 -0.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6235 4.5114 1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0051 -1.9728 1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 4.8732 0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5747 1.2356 0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7584 -3.1658 0.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1567 -3.4692 2.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5395 -4.0530 2.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1492 -0.9052 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4129 -2.7464 -1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5093 -1.4116 -2.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2203 -2.9811 -1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7238 -1.5455 -0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 12 1 0 0 0 0 2 23 1 0 0 0 0 3 14 1 0 0 0 0 3 24 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 2 0 0 0 0 11 27 1 0 0 0 0 12 18 2 0 0 0 0 13 17 2 0 0 0 0 13 28 1 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 15 29 1 0 0 0 0 16 17 1 0 0 0 0 17 30 1 0 0 0 0 18 22 1 0 0 0 0 18 31 1 0 0 0 0 19 21 1 0 0 0 0 19 32 1 0 0 0 0 20 21 2 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 22 23 2 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > 51360609 > 0.8 > 1 32 23 9 31 21 27 22 5 28 15 34 20 30 11 8 16 7 14 10 25 33 6 3 18 24 12 29 2 17 4 19 35 13 26 > 34 1 -0.14 10 -0.14 11 -0.18 12 0.14 13 -0.11 14 0.08 15 -0.15 16 0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 -0.15 22 -0.15 23 -0.01 24 0.28 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 0.33 5 -0.57 6 -0.33 7 0.32 8 0.23 9 0.14 > 4 > 7 1 2 acceptor 1 3 acceptor 3 4 5 9 cation 5 2 12 18 22 23 rings 5 4 5 6 8 9 rings 6 10 14 15 19 20 21 rings 6 4 9 11 13 16 17 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 030FB36100000001 > 55.0967 > 35.638 > 10906281 52 17768271341568277244 1100329 8 18123757452531938625 11578080 2 17895458242611475581 12173636 292 16682307419169354068 12553582 1 18268147553032569999 12788726 201 18049169860726394155 13004483 165 17759784971790912363 13009979 54 17538558812529581282 13140716 1 17979624959652792280 138480 1 18411415085808603017 14081887 123 17907277871939461210 14787075 74 18335433348141575454 14866123 147 17688019130502064426 15375462 189 18117004290932192507 15664445 248 18271253702955425615 15842332 3 17394743774021838154 15927050 60 18122907796236590678 19591789 44 17907573988602017253 20028762 73 17190662798062444263 20567600 347 17974842075940889971 20642791 35 18341057306751322861 20905425 154 18343585109758769052 21197605 99 17474113580130931467 21421861 104 18408604734594793561 21650355 55 17688858753389486971 22956985 138 18115845508260042130 23366157 5 18333733524518706525 23419403 2 17826549756943517091 23559900 14 18272645710798797767 23598288 3 17542238865035542593 238918 7 17471583594984512115 3091708 16 9646942966070161291 3298306 158 18194400219495775892 3383291 50 18050841419533517498 352729 6 17617663601690953837 3759504 43 17757831508426147837 392239 28 18264767662989329170 4058900 60 18190185761615466517 5265222 85 15890820615172209111 532947 4 18339082716948220936 59755656 215 17905038511010785775 6138700 20 18341334508800187020 7364860 26 18341612659234346477 81228 2 17550369753618060349 > 474.08 7.05 5.65 1.26 7.14 1.85 -0.15 -1.27 2.08 -6.27 -2.32 -0.77 -1.16 -0.15 > 1044.267 > 257.4 > 2 5 10 $$$$