14034812 -OEChem-10012102093D 45 46 0 0 0 0 0 0 0999 V2000 -2.6151 -0.8399 2.0471 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7168 2.3299 0.2993 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9585 -1.0910 -1.3363 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2107 1.7849 -1.9505 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2618 -1.6103 -0.5199 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1321 2.0787 1.2026 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4029 0.4771 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0845 -0.4392 0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6171 0.1929 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8815 0.8819 -1.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1254 1.0399 0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7645 0.9730 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2864 -0.9692 0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7859 -0.5735 -0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3263 0.8011 0.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0834 0.3520 -1.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1306 0.3179 0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6945 -1.1931 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9893 0.3672 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0666 -1.0187 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9192 -1.7990 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0280 -0.0822 3.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4639 3.0832 -0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6248 -2.0323 -0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2688 -3.0313 -0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7861 -1.6855 1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3624 1.7203 1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4733 0.6598 -2.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0337 -0.5809 -0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8261 -1.8352 0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8848 0.9736 -0.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9091 -2.8799 -0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4145 2.0997 -1.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4983 -0.4643 4.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7855 0.9777 3.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1038 -0.2018 3.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5059 2.8002 -1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2720 2.9390 -1.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4228 4.1418 -0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5387 -2.3387 -1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0236 -2.9359 -0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9336 -1.5784 0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2990 -3.3313 -0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6540 -3.3631 -1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9853 -3.5206 0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 22 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 10 1 0 0 0 0 4 33 1 0 0 0 0 5 20 1 0 0 0 0 5 25 1 0 0 0 0 6 11 2 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 13 2 0 0 0 0 9 12 2 0 0 0 0 9 15 1 0 0 0 0 9 18 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 21 2 0 0 0 0 18 30 1 0 0 0 0 19 20 2 0 0 0 0 19 31 1 0 0 0 0 20 21 1 0 0 0 0 21 32 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 14034812 > 0.8 > 2 57 33 29 78 16 53 52 54 68 7 40 83 72 65 9 51 15 48 21 67 80 62 20 69 71 4 41 25 58 79 50 10 13 38 43 22 27 18 17 39 24 64 44 56 77 60 6 81 26 73 66 11 74 45 5 23 49 34 76 37 31 63 36 55 8 59 28 82 42 32 47 61 35 70 75 46 1 19 30 3 14 12 > 33 1 -0.36 10 0.08 11 0.47 12 0.08 13 -0.15 14 0.08 15 -0.18 16 -0.15 17 -0.14 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 0.28 23 0.28 24 0.28 25 0.28 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.45 4 -0.53 5 -0.36 6 -0.57 7 0.09 8 0.08 9 0.03 > 7 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 6 7 8 10 13 14 16 rings 6 9 12 18 19 20 21 rings > 25 > 0 > 0 > 1 > 0 > 0 > 1 > 5 > 00D6277C00000002 > 117.829 > 40.599 > 10366900 7 17676487216068018978 11089746 13 13479140116354986774 12166972 35 18273211998005170056 12236239 1 17632579352862572064 12596602 18 16988840579620751866 12616971 3 18059588978639186704 13533116 47 18272368723751882832 13668630 136 18272932704735202614 13782708 43 18333166163259429682 15064981 113 15864612986940890546 15163728 17 14997945980867600783 15188451 53 16630517419345214999 15880784 105 18341612642001807535 15961568 22 16733548359534352044 17349148 13 17775005670162522574 17844677 252 18411139125591454436 17870717 6 17676210160786937091 1813 80 16916788538975803745 18222031 100 18339357466924037498 19377110 9 16774071895683441120 19784866 240 18273215309504043967 200 152 18272647948107708169 20028762 73 18060136518767908710 20645477 70 18410007750033358096 21033650 10 17458901527332568509 21421861 104 10447658950924620860 21637258 2 17417800790970583143 22061861 79 18408601461423304502 221357 26 18333726910078984820 22393880 68 18041832926897533958 22849339 104 16660653989691757075 23522609 53 17844276057595189265 23557571 272 17458343069561556389 23559900 14 17385730222430916612 2838139 119 8213331515229751179 3004659 81 18409441488275224586 312423 11 18060147530804962224 34797466 226 17749108945275410253 351380 3 17418088854052624959 4015057 19 18336265747089633497 46194498 28 18186795916043528076 465052 167 17917992810278286398 5104073 3 17132112425161226338 5281201 14 18333449837755203364 6608658 132 14562804422610058271 7970288 3 18060413608028842774 > 479.27 15.87 2.59 1.73 2.94 0.27 1.07 -11.2 -5.02 3.83 -0.73 -3 0.21 0.44 > 1019.461 > 268.5 > 2 5 10 $$$$