12002485 -OEChem-03292407153D 61 64 0 0 0 0 0 0 0999 V2000 -3.9527 -1.0868 -1.0854 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9132 -1.0019 -1.5829 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8260 0.1627 1.9260 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7133 1.8548 -1.9919 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8277 2.7477 0.6911 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3936 -2.1381 0.6125 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 0.4262 0.9683 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0414 -2.9437 -0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0481 -2.1215 1.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0660 -1.7187 0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1607 -2.2000 -1.7662 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2609 -1.1943 1.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6299 -0.5157 1.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1157 -2.4839 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6161 -0.8713 0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6961 -0.0968 0.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2102 -2.0649 -0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1491 -0.3354 -2.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9185 1.0722 2.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9878 -0.4392 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7471 1.0313 -2.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 2.4927 1.9842 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2850 -0.1391 -0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8879 0.6086 0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1544 3.1658 -1.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8056 3.1666 -0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5879 -0.0627 -1.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5008 0.7895 -0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8301 1.4620 1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1290 1.5428 0.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8926 0.8912 -0.9598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5206 -3.8980 -0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0577 -3.2026 -0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3707 -3.1420 2.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3455 -1.8282 2.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6734 -2.8444 -2.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1734 -1.9478 -2.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8176 -1.3685 2.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 -1.3832 1.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3195 0.1178 1.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3864 -3.4286 -0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9875 0.8395 1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8812 -2.7280 -0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2044 -0.2262 -3.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 -0.9338 -3.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6498 0.8782 1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3916 0.9174 3.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5690 0.9383 -1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1131 1.4830 -3.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5539 2.6113 2.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1471 3.2314 2.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2593 3.7966 -1.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8305 3.5652 -2.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6692 2.4969 -0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1373 4.1788 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8751 -0.6540 -1.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5502 2.0546 2.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8440 2.2031 1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3105 1.8886 -0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9176 0.7191 -2.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5350 0.1514 -0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 23 1 0 0 0 0 2 11 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 19 1 0 0 0 0 4 21 1 0 0 0 0 4 25 1 0 0 0 0 5 22 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 20 2 0 0 0 0 7 24 1 0 0 0 0 8 11 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 16 1 0 0 0 0 13 40 1 0 0 0 0 14 17 2 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 22 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 2 0 0 0 0 27 56 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 29 30 2 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 M END > 12002485 > 0.8 > 2 38 51 12 31 34 7 55 57 56 42 20 39 49 30 71 61 64 5 18 58 48 16 24 70 53 68 22 47 23 27 43 44 60 19 25 59 50 6 8 32 66 69 33 35 54 28 15 21 17 3 46 10 1 65 14 36 40 37 67 62 45 41 11 29 63 52 4 26 13 9 > 38 1 -0.08 10 0.1 11 0.28 12 0.28 13 -0.15 14 -0.15 15 0.05 16 -0.15 17 -0.15 18 0.28 19 0.28 2 -0.56 20 0.33 21 0.28 22 0.28 23 0.04 24 0.23 25 0.28 26 0.28 27 -0.15 28 -0.14 29 -0.15 3 -0.56 30 -0.15 31 0.14 4 -0.56 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.56 56 0.15 57 0.15 58 0.15 6 -0.84 7 -0.57 8 0.37 9 0.37 > 5 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 acceptor 5 1 7 20 23 24 rings 6 10 13 14 15 16 17 rings 6 23 24 27 28 29 30 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00B724B500000002 > 94.1457 > 45.752 > 10319926 262 13118266067654852831 10638233 991 18336554828906845965 10673678 19 18201429341644954874 10721379 63 17846501413769440794 11227150 75 14475584520507717132 11408170 132 18130224836473449673 11505856 67 16957626758878998766 11954058 11 10447656764416832886 1200032 147 17023766635797796812 12047536 79 14851592293716081911 12104220 4 17170970429245870956 12147406 95 14476964450275311562 12422481 6 17459170989011270556 12661589 4 12895060856156329293 13165054 189 9221785983850408318 13782708 43 12175620660276162729 14251740 57 8286208231917177292 14347332 77 10231768798717272235 15082195 135 18131358479335694511 15183329 4 17560810922510615965 15475509 35 11891324336206225400 15799311 1 13686291409525370767 15968369 153 18115571661873301813 17134984 74 12823290238568487349 18335252 114 18262811674600422334 19026451 147 12319474194675992996 19301679 30 9295294924087552287 20578428 11 12822999972310323170 20771845 140 9943517485259342918 21130935 74 12613048154415299937 21304303 94 12319453342398449628 21421861 104 10737291285737190778 21792934 111 13045933596190178327 21792965 106 17968935284855590685 23522609 53 17843992272743211553 23559900 14 17988928838527784406 3004659 81 17274819099929225443 3044373 193 17530962475802887985 34797466 226 16271918316649428283 397830 11 17313109691809675673 4073 2 18341602729798317075 4112364 45 17894908581270874196 44317340 157 18341060670090588975 4918590 3 18115018715236205151 5104073 3 13479421514101296941 513532 50 17775568646028373704 57816373 69 16952224570114849114 5951187 136 17987231308776038008 59682541 52 16558756710494806677 6609424 69 17458892735666032534 9831232 110 12967137073499435053 > 608.38 20.02 3.39 2.42 40.8 1.01 0.68 13.15 3.35 -6.5 0.25 -5.08 0.49 -1.01 > 1267.632 > 346.4 > 2 5 10 $$$$