809076 -OEChem-05092417123D 50 53 0 0 0 0 0 0 0999 V2000 -3.9716 -1.6782 1.4034 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5393 1.3308 -0.7248 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4056 -0.0218 -0.1137 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4791 -2.0490 0.0691 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8286 1.7086 -0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2431 2.8525 -1.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9591 2.1090 1.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6480 3.3550 -1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3650 2.6107 1.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7806 3.7488 0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0781 0.1230 -0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 -1.1247 -0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6034 -1.3695 0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4207 0.9306 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8482 -1.4532 -0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9283 -1.7720 0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6738 0.5517 0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9171 -0.8578 0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7518 -1.4049 0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2949 -1.8237 -1.7659 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8356 1.4903 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0938 -1.7251 0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6369 -2.1440 -1.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5363 -2.0947 -0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4523 -1.2924 2.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5286 0.9054 -0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2034 2.5224 -2.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5345 3.6867 -1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2332 2.8984 1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7175 1.2656 1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3790 2.5714 -1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8872 4.2153 -1.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4078 2.9488 2.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0793 1.7845 1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8160 4.0380 0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1557 4.6281 0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1586 2.1172 -0.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1724 1.9587 -0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1268 -2.8135 0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9284 -1.1597 0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3563 -1.1207 1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6071 -1.8669 -2.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6102 1.1886 -0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 1.5010 1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5411 2.5166 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9818 -2.4314 -2.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5805 -2.3452 -1.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0615 -0.2699 2.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7145 -2.0133 3.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2886 -1.3034 3.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 25 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 2 37 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 12 1 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 38 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 18 2 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 40 1 0 0 0 0 19 22 1 0 0 0 0 19 41 1 0 0 0 0 20 23 2 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 M END > 809076 > 0.8 > 4 10 28 3 30 6 38 31 11 33 37 22 29 16 21 26 17 13 32 15 35 36 19 20 34 24 1 23 27 18 14 12 8 25 5 9 2 7 > 28 1 -0.36 11 -0.07 12 0.17 13 0.14 14 -0.18 15 0.05 16 -0.11 17 -0.14 18 -0.15 19 -0.15 2 -0.85 20 -0.15 21 0.14 22 0.08 23 -0.15 24 -0.15 25 0.28 3 0.33 37 0.4 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 46 0.15 47 0.15 5 0.37 > 5.2 > 8 1 1 acceptor 1 2 cation 1 2 donor 3 3 4 13 cation 5 3 4 11 12 13 rings 6 15 19 20 22 23 24 rings 6 3 13 14 16 17 18 rings 6 5 6 7 8 9 10 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000C587400000004 > 67.4089 > 40.713 > 104564 63 18411978070169190261 10670039 82 18261967340487102228 10688039 33 18186806919802071417 10871710 139 18338804510642336204 1100329 8 17758948226146559802 11045515 52 18195511809078081583 11578080 2 16700366103255352692 11582403 64 15724425108291091141 11595378 159 18337968856182855790 12035758 1 17335066659074075026 12156800 1 10785522132252014547 12236239 1 17988081217704218766 12390115 104 18412553107057848788 12403814 3 18272373091844633227 12422481 6 18124065384786326601 12741549 16 17533198994175682197 12788726 201 18338498816176290282 13004483 165 18341037610273760095 13009979 54 17342942869296931311 13140716 1 17832141998290434762 13583140 156 17387978569127942680 13911987 19 17970909101436939270 13965767 371 17699885906171628443 14840074 17 18198356232304341084 17138139 8 17552587606337793581 17492 54 18194375850795636485 17980427 23 16987165031627384087 1813 80 18267317593056217926 21041028 32 18262807388101227741 21049683 118 17903605542063785697 21133410 90 17346312761578980481 21197605 99 18196099855158428857 21236236 1 18410851058583333436 21641784 216 18188217597336602516 21756936 100 16916797223652487960 22182313 1 17985843544190555030 23175994 123 18041275594803748423 23558518 356 18187086131241502314 23598288 3 18271794701715820110 25147074 1 18262230033418482070 283562 15 18337942480688762950 312423 11 18260267422253353670 350125 39 18339643447132115688 352729 6 18056194666180342756 4340502 62 17909558259794563697 460360 51 18268155262551672582 469060 322 18189066419885860209 474 4 17696466287111445984 484985 159 17313101895790334403 5104073 3 18335689504881863714 5171179 24 17772166851051218433 7164475 11 18340759395509536782 9862522 239 18272094833945769331 > 493.68 9.06 4.17 1.63 12.94 3.44 0.41 -0.46 2.46 -4.97 -0.55 -2.38 -0.5 -0.12 > 1072.238 > 271.5 > 2 5 10 $$$$