68205141 -OEChem-05032421313D 55 59 0 0 0 0 0 0 0999 V2000 0.2933 -0.7135 0.3330 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3167 0.9480 0.1930 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6385 0.4391 -0.2038 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5389 4.4595 -0.0683 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2164 4.9691 0.3231 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0389 -1.3431 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3595 0.2198 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0642 -0.3735 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7164 -0.4519 0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7505 -2.7181 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3512 -0.8737 -0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8801 0.4808 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4297 -3.3011 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7722 -3.6362 -0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3543 -1.8146 -0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6058 1.2786 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0755 -3.1836 -0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4396 0.5955 -1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3970 1.2272 1.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3910 -3.5018 -1.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0171 -3.6596 1.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0327 2.2030 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5159 1.4566 -1.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4732 2.0884 0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9210 2.6823 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6586 -4.0612 -0.9007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2845 -4.2189 1.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1831 3.1241 -0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1054 -4.4198 0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2077 3.1521 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9564 3.6460 0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5095 5.3008 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2608 1.0563 0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3117 0.6410 -0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7802 -0.8703 1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8127 -1.3128 -0.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4399 -1.3589 1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5793 -4.7058 -0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3827 -1.4862 -0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8792 -3.8933 -0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0441 0.0206 -1.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9679 1.1476 2.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0589 -3.2264 -2.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6098 -3.5096 2.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9418 1.5391 -2.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8655 2.6664 1.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2984 -4.2159 -1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6329 -4.4971 2.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8189 4.1186 -0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8021 3.2139 0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8330 2.7537 -1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0928 -4.8540 0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0552 2.4965 -0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9075 3.4059 0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7470 6.3570 0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 37 1 0 0 0 0 2 8 2 0 0 0 0 2 16 1 0 0 0 0 3 11 1 0 0 0 0 3 16 2 0 0 0 0 4 30 2 0 0 0 0 4 32 1 0 0 0 0 5 31 1 0 0 0 0 5 32 2 0 0 0 0 6 8 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 17 2 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 25 1 0 0 0 0 17 40 1 0 0 0 0 18 23 1 0 0 0 0 18 41 1 0 0 0 0 19 24 2 0 0 0 0 19 42 1 0 0 0 0 20 26 1 0 0 0 0 20 43 1 0 0 0 0 21 27 2 0 0 0 0 21 44 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 28 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 30 1 0 0 0 0 25 31 2 0 0 0 0 26 29 2 0 0 0 0 26 47 1 0 0 0 0 27 29 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > 68205141 > 0.8 > 2 7 14 12 20 16 21 13 17 15 19 8 4 18 11 24 5 23 22 10 1 6 3 9 > 44 1 -0.87 11 0.31 12 -0.14 14 -0.15 15 -0.15 16 0.62 17 -0.15 18 -0.15 19 -0.15 2 -0.62 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 26 -0.15 27 -0.15 28 0.14 29 -0.15 3 -0.62 30 0.16 31 0.16 32 0.47 37 0.4 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.62 52 0.15 53 0.15 54 0.15 55 0.15 7 0.37 8 0.41 9 0.14 > 6 > 10 1 1 donor 1 4 acceptor 3 1 2 8 cation 3 2 3 16 cation 3 4 5 32 cation 6 12 18 19 22 23 24 rings 6 13 20 21 26 27 29 rings 6 2 3 6 8 11 16 rings 6 4 5 25 30 31 32 rings 6 6 10 11 14 15 17 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0410BA5500000002 > 119.203 > 50.924 > 102385 1 18339077060793595759 10290309 65 18265896856477542089 10439779 11 17978783520437282506 10937287 8 18337672988491551072 11049842 53 18124295135287099778 11059845 2 18122032366528426088 11434127 23 18340769359822958692 12107183 9 18118953699568170802 12788726 201 18263919015779362306 13140716 1 18192715772757712035 13617811 41 18194394713532227751 13911987 19 18191570038317428615 14068700 686 18343303686236951726 14394314 77 18267025140792074739 14790565 3 17979638936167060509 14849402 71 17690285910745115345 15198563 99 18268991054629032709 15320467 1 18339078319176711488 15439362 3 18122626042271505092 15927050 60 18340205168160037239 16067690 210 17832685139817673400 16988056 13 16679212293895597292 18785283 64 17688874138089143065 20771845 165 18128272262525112334 21033650 10 18190482583116357284 21133410 127 17970068842831735604 21796203 349 17540564708448861723 22311459 1 18410853287782428613 23559900 14 17547284966092402299 24180151 248 18271259239543089455 266924 87 18411974771961991159 283562 15 18337106869195052739 3388396 114 18270098232325156111 469060 322 18266479757201971811 53794403 172 18051130294163930757 550186 7 18272657886952182084 57527573 199 18336840800213765959 6036956 94 18334575793222320917 6608658 132 18198890599504356231 9961470 85 18123458393658340296 9981440 41 18334861601635988296 > 633.64 12.43 8.56 1.03 22.27 3.43 0.06 13.58 -2.32 -8.38 0.84 0.99 -0.59 -1.01 > 1413.4 > 328.8 > 2 5 10 $$$$