439514 -OEChem-04192400123D 43 45 0 1 0 0 0 0 0999 V2000 1.7207 -0.0541 0.6138 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6871 1.1277 -1.1122 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3315 -0.0084 -1.3427 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8940 -1.8706 0.8244 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8301 0.4485 -2.8310 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2133 -1.5207 2.8826 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4061 3.0049 0.6177 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3657 -1.3995 -0.9752 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3136 -2.6020 -0.9019 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0499 -0.5357 -0.9962 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0313 -0.7799 0.5128 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9627 0.4561 -1.4098 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6144 -1.1021 0.9934 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6105 0.0849 -0.8009 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5495 -1.2345 2.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5885 0.9766 -0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1339 1.9211 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3332 -0.1278 -1.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6318 -0.2712 -0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1971 0.6594 0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4382 1.7642 0.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5569 0.4475 0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2453 -0.6239 0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6684 -1.6235 -0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3834 2.8633 1.7966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9432 -1.4776 -1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4217 0.1053 1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2489 1.4751 -1.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2537 -2.0430 0.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2573 -0.8568 -1.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1892 -2.0434 2.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8412 -0.3028 3.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9994 -0.6542 -1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5512 -2.6623 0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5774 -0.4494 -3.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6543 -0.7977 2.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9314 -0.8633 -1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8550 2.5071 1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0008 1.1703 1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2607 -0.7890 0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3505 2.4212 1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1221 2.2534 2.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5576 3.8596 2.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 10 1 0 0 0 0 3 33 1 0 0 0 0 4 11 1 0 0 0 0 4 34 1 0 0 0 0 5 12 1 0 0 0 0 5 35 1 0 0 0 0 6 15 1 0 0 0 0 6 36 1 0 0 0 0 7 17 1 0 0 0 0 7 25 1 0 0 0 0 8 19 1 0 0 0 0 8 24 1 0 0 0 0 9 24 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 439514 > 0.8 > 1 83 65 84 70 44 51 86 89 57 23 74 27 85 90 58 20 28 67 68 19 33 54 3 80 56 73 7 91 21 87 81 35 79 78 75 25 59 10 13 64 50 9 71 62 41 92 39 2 53 38 5 17 43 52 6 60 8 72 36 66 14 48 4 88 49 18 29 63 55 30 12 47 16 69 34 42 15 37 32 45 46 24 40 77 82 76 11 26 61 22 31 > 33 1 -0.56 10 0.28 11 0.28 12 0.28 13 0.28 14 0.56 15 0.28 16 0.08 17 0.08 18 -0.15 19 0.08 2 -0.36 20 0.03 21 -0.15 22 -0.18 23 -0.14 24 0.71 25 0.28 3 -0.68 33 0.4 34 0.4 35 0.4 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.68 40 0.15 5 -0.68 6 -0.68 7 -0.36 8 -0.23 9 -0.57 > 5.2 > 15 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 9 acceptor 6 1 10 11 12 13 14 rings 6 16 17 18 19 20 21 rings 6 8 19 20 22 23 24 rings > 25 > 5 > 0 > 0 > 0 > 0 > 1 > 1 > 0006B4DA00000001 > 94.6476 > 76.22 > 11045977 3 16272209682893480367 11370993 144 15625956291766155063 11545043 162 17346884455352605551 11578080 2 18043785693655898484 11582403 64 15071151743569110540 11725454 13 14057002779715821824 11796584 16 18333450950389012439 12156800 1 13396426046762078008 12236239 1 18260275117937735212 12553582 1 18341324552917885943 12633257 1 15410883063892470158 12788726 201 18337118847890711017 13009979 54 17973428915752330898 13140716 1 17988932227726083161 13911987 19 16227483783295464414 14251757 17 14996281392797102057 14251764 30 17918281930687362262 14787075 74 18335419118962623736 15081414 286 13901902311502218914 151778 21 15696569251952617690 15183329 4 18114729475000399607 15375462 189 18260829293531349041 15537594 2 18260555519747693331 16988056 13 15373501107383977050 17138139 8 17970628712565110787 1813 80 18273215322025325845 18186145 218 13767931208592050277 18222031 100 17917421064775025413 18785283 64 15984525828239516154 200 152 17676492726337142349 20028762 73 17895470329003432866 20511986 3 18114175290242129717 20600515 1 17988365858151051961 20645477 70 16226052188590103096 21033648 29 16128372632536207291 22950370 63 18343024388798025831 2297311 6 17845671269505393228 23366157 5 18123752225651944765 23557571 272 17560251210487866796 23559900 14 17917712439762427969 23596394 208 15647048252933060706 238 59 16008752385841449626 3411729 13 17915172653179652408 351380 3 18333733520397760547 5104073 3 17701270355126293619 59682541 52 16734084857063738799 602551 16 18059855073280403582 621550 5 16557928748538498868 6823239 73 17989487450083669424 7970288 3 18412820304899168767 > 461.66 10.79 2.43 2.09 2.88 1.31 -0.71 -7.31 0.98 1.86 -0.79 -2.78 -0.43 -1.54 > 989.257 > 252.8 > 2 5 10 $$$$