101900150 -OEChem-11262214283D 30 30 0 1 0 0 0 0 0999 V2000 -0.9949 -1.6239 -0.5163 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7408 2.6031 -0.4839 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2303 -2.1397 -0.2563 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8651 0.1859 -1.1037 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2249 0.4712 1.0554 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0488 -0.2728 -0.0598 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0311 -0.1129 1.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4675 0.0425 0.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3856 0.0083 0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5552 -0.0886 -0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1632 -1.1358 0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9155 1.2647 0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2230 1.3770 -0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4709 -1.0234 -0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9428 0.2114 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0008 0.2330 -0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8052 0.3795 -0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0903 -0.9579 1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2577 0.7858 1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4923 1.0604 0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7167 -0.6357 1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5652 -1.1085 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3416 0.6090 -1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7498 -2.1151 0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3080 2.1561 0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2593 -2.2014 0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0201 0.3206 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0666 3.2803 -0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7065 -2.9198 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7658 0.3914 -0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 26 1 0 0 0 0 2 13 1 0 0 0 0 2 28 1 0 0 0 0 3 14 1 0 0 0 0 3 29 1 0 0 0 0 4 15 1 0 0 0 0 4 30 1 0 0 0 0 5 15 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 14 1 0 0 0 0 11 24 1 0 0 0 0 12 13 2 0 0 0 0 12 25 1 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 16 27 1 0 0 0 0 M END > 101900150 > 0.6 > 1 30 64 40 63 4 9 72 54 67 15 10 73 35 24 66 3 12 11 48 47 57 44 68 29 75 16 62 39 28 21 19 51 70 20 14 65 5 33 46 52 58 26 36 69 17 59 27 7 61 22 45 13 2 18 6 42 77 60 71 37 56 74 8 50 32 34 76 38 25 49 55 31 78 53 23 41 43 > 22 1 -0.68 10 0.06 11 -0.15 12 -0.15 13 0.08 14 0.08 15 0.66 16 -0.15 2 -0.53 24 0.15 25 0.15 26 0.4 27 0.15 28 0.45 29 0.45 3 -0.53 30 0.5 4 -0.65 5 -0.57 6 0.28 7 0.14 9 -0.14 > 5 > 8 1 1 acceptor 1 1 donor 1 2 donor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 15 anion 6 9 11 12 13 14 16 rings > 16 > 1 > 0 > 0 > 0 > 0 > 1 > 20 > 0612DF7600000001 > 29.3828 > 40.655 > 10912923 1 17989208157577832513 11287383 113 18259988205927982291 11471102 20 18408605855501694338 12236239 1 17775286049584923618 12616999 72 16988852691254167372 12617007 42 17022915523207816134 12730499 353 18040725778728319738 13081056 2 18113897152470553037 13167823 11 18342453759997376631 13760787 5 18343304760564182049 13836976 161 18130785650857135750 14115302 16 17846778516242648646 17834072 33 18411416250272403927 17844677 252 18334300838411965093 18186145 218 17894906338886469339 20369508 70 17131825482574960008 20612939 158 18410014334028461708 20645477 56 17895191146868415533 20645477 70 18411984641585671638 212847 35 18131070428790031057 221357 26 18335134259240467053 22289505 5 18334570231086795580 23402539 116 17275099493043208385 23402655 69 18341896333039146684 23557571 272 16298664963534539551 23559900 14 18412545422981444378 29717793 49 18059573555754569885 3004659 81 18060702762760019014 3060560 45 18408322168670119446 4047638 21 18113617906634447584 4072396 5 18335128818439692320 4990 188 18113337496430013155 5104073 3 18335983167984276003 522135 26 18411418406034613642 5281201 14 18334293128339020716 5374978 207 8502657008296949951 633830 44 18260821597219174715 7164475 11 17987525809987357776 77779 3 18409450310465111243 8272917 22 18342463603587619942 90127 26 17967814925513710913 9999458 23 18261111850719005798 > 299.93 11.6 1.7 0.9 14.8 0.29 -0.07 1.36 2.16 -3 0.27 0.61 0.03 -0.28 > 612.733 > 173.2 > 2 5 10 $$$$