70367891 -OEChem-04262412083D 54 58 0 1 0 0 0 0 0999 V2000 5.9587 -0.9250 -0.2666 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3119 2.1862 -0.6738 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5368 -3.3326 0.3706 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6653 1.0571 -1.0488 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5087 1.7073 0.3231 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1535 -1.4813 0.2976 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9832 1.4126 0.2270 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4701 -1.5495 -0.8865 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9984 -0.1058 0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3884 0.1466 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5806 1.0631 0.1691 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1572 -2.1611 0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1101 -1.0118 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5666 -1.1852 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4263 0.1941 0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0497 0.7162 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3828 -2.1150 0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9330 -1.7801 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4842 -0.9850 0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1248 0.2647 0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8107 0.4082 -0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 1.5674 1.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3312 1.4454 0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5253 0.3581 0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3893 -0.8657 0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9878 2.6711 0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1509 1.6012 0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3820 2.7571 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0385 1.7764 -2.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4335 -0.8815 -1.7618 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8384 -2.9530 -0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2183 -2.7422 1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2534 -2.8114 -0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9216 1.7926 0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2216 -2.0375 1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9621 -2.6973 -0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0111 -1.9305 0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7914 2.2424 1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1723 0.7452 2.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1010 2.1442 2.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9758 -1.5254 1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3922 -0.6429 0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4107 3.5929 0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8510 3.7372 0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0583 2.1727 -2.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0432 0.6995 -2.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7733 2.2487 -2.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5056 -1.4097 -2.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4378 -0.8393 -1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1140 0.1362 -2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8141 -3.0625 -0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8738 -3.4730 -1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0886 -3.4741 -0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7554 2.6474 0.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 21 1 0 0 0 0 2 11 1 0 0 0 0 2 29 1 0 0 0 0 3 17 2 0 0 0 0 4 21 2 0 0 0 0 5 27 1 0 0 0 0 5 54 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 7 15 2 0 0 0 0 7 23 1 0 0 0 0 8 25 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 15 1 0 0 0 0 9 16 2 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 19 2 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 16 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 27 2 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 28 2 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > 70367891 > 0.8 > 1 2 > 34 1 -0.43 10 -0.14 11 0.48 12 0.44 13 -0.14 14 -0.12 15 0.34 16 -0.15 17 0.62 18 0.42 19 -0.15 2 -0.56 21 0.66 23 0.31 24 -0.14 25 0.41 26 -0.15 27 0.08 28 -0.15 29 0.28 3 -0.57 30 0.27 31 0.27 34 0.15 37 0.15 4 -0.57 43 0.15 44 0.15 5 -0.53 54 0.45 6 -0.47 7 -0.62 8 -0.81 9 0.08 > 3.8 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 acceptor 1 8 cation 5 6 9 12 13 15 rings 6 1 10 11 14 18 21 rings 6 20 23 24 26 27 28 rings 6 6 9 10 14 16 17 rings 6 7 13 15 19 20 23 rings > 31 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 0431BA9300000001 > 111.9632 > 56.072 > 10595046 47 18410854339437239675 10670039 82 18408045113257000060 11227688 84 17836641195830229815 11315621 246 17774716580288281991 11524674 6 15841550795552248895 12107183 9 17617378377006970689 12166972 35 18410578396563646256 12236239 1 18412545396815702678 13631057 29 18272086141470136355 13782708 43 17418089966338612183 14528608 73 18411419509804252994 14767858 380 18338231678195929359 14790565 3 18409735074975151626 15082195 135 18188493608988279076 15131766 46 16010731674776396806 15183329 4 18411418405797165313 15196674 1 18410293579721817737 15250474 111 18337941304110901859 15352257 5 15195287559969523327 1577012 14 18334579036017431508 16087824 20 18340765954974799269 16993438 75 18042697272108551763 17980427 23 18113910355484838549 18681886 176 18412542120394011624 19611394 137 17751100186956284977 20511986 3 18335124372626164775 21236236 1 18413670210702357539 22149856 69 18339656598395264771 23522609 53 18055946331441184457 23559900 14 18055629508350539555 245318 6 17460620214372940516 24771293 8 18339636849830474440 25147074 1 18335975389677397363 2747138 104 18265900340396808467 3004659 81 18336548227357274800 335352 9 18336271146607225382 34797466 226 16916789646781440560 350125 39 18408888399767324416 3633792 109 18040424487473982591 4015057 19 18114186392890865153 4073 2 18041289802312892971 4258327 124 16589165994137451078 4325135 7 18411138039423118775 474 4 17967541177109092000 497634 4 18411415099411105453 504579 68 18412540994801220661 5104073 3 18336548209713182705 513532 50 18272381841504879340 53794403 172 18191310583897078588 550186 72 18410290316064546821 9996256 80 18341894090839501275 > 593.68 17.47 3.12 1.07 3.01 0.58 -0.4 -1.39 -3.88 1.72 -0.01 -0.37 -0.25 -1.87 > 1332.031 > 315.1 > 2 5 10 $$$$