59989052 -OEChem-05092423213D 58 61 0 0 0 0 0 0 0999 V2000 -7.0859 -0.1184 -0.1083 S 0 0 0 0 0 0 0 0 0 0 0 0 7.9998 -1.3439 -0.1520 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1275 -2.6539 0.1869 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1717 1.7976 -0.1271 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5323 1.3013 0.2507 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5334 -0.4666 0.0177 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9092 -0.3084 -0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5540 -0.6099 -0.9417 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7220 0.4395 1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7022 0.6554 -1.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8303 1.6691 0.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6726 2.4788 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2022 2.0639 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6602 -1.5800 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2850 3.2854 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1688 2.8894 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8412 -2.4815 0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8924 2.7682 1.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7905 2.6438 -1.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2376 2.4016 1.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1358 2.2773 -1.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2880 -2.0575 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8594 2.1562 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4720 0.4469 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5101 -1.7400 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1133 -1.7261 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2417 -2.9380 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4269 -2.9563 0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5381 -4.1414 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1489 -4.1528 0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4827 0.3110 -1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0039 -1.3538 -0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6970 -1.0510 -1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6961 0.7495 1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2797 -0.2264 1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7348 0.3601 -1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1693 1.3427 -1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3438 2.4096 0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6824 2.1237 1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 3.0768 -0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8163 3.1372 0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9723 1.5045 1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9885 1.3913 -0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4568 3.9593 0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5291 3.8672 -0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 -2.8808 1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6093 -3.2524 -0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4186 2.9550 2.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2367 2.7331 -2.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7952 2.3093 2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6136 2.0877 -2.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4744 -1.6390 -1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5299 -1.2734 0.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9606 -2.9050 0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3264 -2.9368 -0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3418 -2.9766 0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0853 -5.0801 0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6186 -5.0984 0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 14 1 0 0 0 0 2 17 1 0 0 0 0 3 14 2 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 24 2 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 22 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 20 1 0 0 0 0 18 48 1 0 0 0 0 19 21 2 0 0 0 0 19 49 1 0 0 0 0 20 23 2 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 55 1 0 0 0 0 28 30 1 0 0 0 0 28 56 1 0 0 0 0 29 30 2 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > 59989052 > 1.2 > 1 74 38 79 81 30 91 40 92 26 76 19 68 22 53 50 32 29 5 44 64 86 12 23 95 35 80 41 90 97 51 75 63 21 62 89 31 10 33 73 36 77 93 49 8 37 47 71 66 59 13 43 67 70 11 78 34 61 84 94 14 52 65 15 57 58 42 56 60 55 54 27 2 6 16 45 88 46 20 3 7 72 25 9 85 39 96 83 18 28 87 4 69 24 17 48 82 > 34 1 -0.08 10 0.27 11 0.27 12 0.27 14 0.66 15 0.14 16 -0.14 17 0.28 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 -0.15 23 0.08 24 0.44 25 0.04 26 0.23 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 4 -0.15 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.57 7 0.06 > 10.2 > 6 1 3 acceptor 1 5 cation 5 1 6 24 25 26 rings 6 16 18 19 20 21 23 rings 6 25 26 27 28 29 30 rings 6 5 7 8 9 10 11 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 03935C3C00000001 > 56.4936 > 30.519 > 10100884 174 18335138696374629442 11135609 99 18413388731378140324 11273773 46 18409726280016246823 11409948 8 18201143418532734448 11497681 19 18334859446291022844 117089 54 18410296942655362674 11756154 67 18409167701263775732 11761917 116 18338524131446619918 11963148 33 18188766125196220098 12522641 68 17319276629092404365 12643181 29 18410008793869167021 12717326 120 18341621421558903110 12895837 130 8430312429430341785 12988421 55 13038907699065930565 13165053 103 18127121095885258847 13165053 68 18335708308433613548 13383668 90 17603865560308121989 1361 4 18337953509969717184 13782708 43 18409447002955756193 14178184 131 18201432601451948431 14211702 104 18342179994033158053 14420673 8 18410012174387678173 14671636 106 18410857647400652156 15064981 113 14201387266953219440 15152005 1 18266460000221593087 15230672 131 18334569111038782217 15347591 1 18410574015349448733 15419008 145 18410849941908407706 15510800 12 18340477976377911437 15538507 19 18411419467445872064 17627616 140 17968931968908041115 18603816 31 18339092510191425961 18608769 82 18409729526679245518 19301676 85 17977097183386886559 19303781 99 18340475742673080156 19438510 23 11383840376261436365 20691028 202 10087644814110485721 21057603 238 17604981694167091751 21307412 95 18334845135749863925 24983565 74 18263634083328338906 25025965 108 17702927181156732103 2748736 6 9583251504600398017 32027 91 18268987769374968665 439807 62 18410013234253271909 44802255 64 12252191761835551601 45377200 153 18339649928607257778 54583773 228 18408891759592312804 5718773 13 18410855477308336328 57676310 51 18189898617324533106 636775 8 18340493266878112876 7970288 3 18410292493005973041 > 593.67 29.09 5.61 0.95 48.28 2.61 0.05 36.68 -0.38 -6.73 -0.36 0.12 -0.56 0.83 > 1249.289 > 335.4 > 2 5 10 $$$$