60193626 -OEChem-05092407343D 66 70 0 1 0 0 0 0 0999 V2000 -4.0501 -1.0434 -0.3730 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5422 1.4945 -3.0601 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7965 1.6583 0.9861 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0711 0.1034 -0.7973 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6719 -4.2335 0.2917 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0928 1.9458 -0.2566 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1222 -1.5240 -0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4245 -1.0650 -1.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7231 -0.2633 -0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5381 -2.5784 -1.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5687 -2.1567 0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2799 1.3529 -0.7950 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1445 0.9982 -0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3257 -3.7072 -0.9075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4188 -3.1701 1.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0949 -0.0394 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9707 1.2125 0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3786 -0.0099 -0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2901 1.3477 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4213 2.0909 -2.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4924 1.2165 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6923 1.2190 1.8228 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0154 0.7098 1.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0554 1.3289 2.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2072 -0.8453 0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4804 -5.2962 0.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8718 3.3779 -0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5143 1.9461 0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4396 -0.2656 0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5912 1.1136 0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8839 3.0821 0.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1893 -0.8007 -2.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1357 -1.8976 -1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1769 -2.0855 -2.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2528 -3.0783 -2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5250 -2.6805 0.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7603 -1.3803 1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6426 1.9883 0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3478 -3.3899 -0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 -4.5171 -1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0342 -3.5990 2.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3439 -2.6786 1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6154 2.1241 -0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4456 2.0386 -2.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1487 3.1458 -2.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8394 2.2475 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8704 0.6265 -0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1861 0.3018 2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0502 2.0588 2.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9619 -0.3840 1.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0517 1.0097 1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3081 2.3839 2.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0796 0.8245 3.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1404 -1.9224 0.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6368 -6.1106 0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9648 -5.7333 1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4605 -4.9343 1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1164 3.7859 -1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1621 3.6004 0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5071 3.8280 0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5769 3.0264 0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2790 -0.9113 0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6435 1.9752 -3.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9119 3.3409 1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2311 3.5232 1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7052 3.5012 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 20 1 0 0 0 0 2 63 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 18 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 26 1 0 0 0 0 6 13 1 0 0 0 0 6 19 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 13 2 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 12 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 19 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 43 1 0 0 0 0 19 28 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 29 2 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 30 2 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 M END > 60193626 > 0.8 > 1 9 16 14 17 15 10 19 13 6 3 11 4 8 12 18 7 5 2 > 28 1 -0.57 12 0.48 13 -0.33 14 0.27 15 0.27 17 0.06 18 0.57 19 -0.15 2 -0.68 20 0.28 25 -0.15 26 0.27 27 0.26 28 -0.15 29 -0.15 3 -0.36 30 0.08 31 0.28 4 -0.66 5 -0.81 54 0.15 6 0.05 61 0.15 62 0.15 63 0.4 7 0.18 8 0.3 9 -0.18 > 6.6 > 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 cation 1 6 cation 5 17 21 22 23 24 rings 5 6 9 13 16 19 rings 6 16 19 25 28 29 30 rings 6 4 7 8 9 12 13 rings 6 5 7 10 11 14 15 rings > 31 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967B5A00000001 > 90.5298 > 55.996 > 10382601 240 18269841925777521935 10493431 412 18341046414867188952 10674148 151 17775012259291233580 10906281 52 18269561692690022724 11115154 58 16834570559902257503 11421498 54 17775010025048507913 11445158 3 17531247317617273596 11578080 2 17172645753398745822 11763715 3 13551763850842470750 12422481 6 18263073340707486600 12633257 1 18335980977540826800 12788726 201 17623575650101931831 13140716 1 18410854395002678663 13540713 4 17753042800849005037 13583140 156 16082185511960261932 14020679 6 17916577777763846696 14178342 30 18336280032530531223 14363568 33 18194961830068506954 14444916 359 18409452471488035738 14739800 52 17274529920007455443 14765038 42 18340770442086846448 14790565 3 18411418453490893620 15420108 30 18131345285459781991 15475509 84 17617390914148746795 15775530 1 17391902661549913813 15927050 60 18412823620935687550 19591789 44 18337096909239785382 1979834 28 18187663374856608297 20028762 73 18125439958826227199 20600515 1 16081375094828723461 20642791 13 18124872610641230182 20642791 268 17484242955502491891 20739085 24 18335430045064083996 21120745 212 17328032473616293132 21421861 104 18124883360685415579 21756936 100 17560793385832241672 22182313 1 17824540773580554573 22224240 67 18411418436379187121 3411729 13 18200600189929717459 3633792 109 18194379299443411093 474 4 18342178860451604627 5104073 3 18193820752079342632 5171179 24 17975694983299432859 5265222 85 18334299765007732300 56638632 10 18272361014534480881 58260988 521 18114191795859327738 58807428 26 18411138047506696362 59755656 215 18263927626983023382 79837 15 18267588094518561819 > 605.41 10.55 5.01 1.83 3.81 6.81 -0.45 -9.83 7.24 -5.18 0.77 1.69 -0.51 0.12 > 1309.335 > 333 > 2 5 10 $$$$