10312106 -OEChem-04182416593D 67 71 0 0 0 0 0 0 0999 V2000 5.9276 -1.5496 -1.4115 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6243 -0.3433 -2.0198 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6432 0.5471 -1.9136 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.3672 -2.4673 1.0378 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.3683 -3.4298 -0.9057 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7936 -4.5574 0.8627 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.3860 2.6983 1.4689 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0104 3.1310 -0.0379 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3352 2.7211 -1.4565 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 0.4529 -0.9788 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6411 1.8308 -0.6143 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2270 -1.8460 -0.4859 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6121 0.9479 0.2210 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1350 2.8735 -1.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3092 3.6538 -0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2049 1.9099 0.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6694 2.9165 -0.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2087 3.9034 0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1311 2.1999 1.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7071 2.6713 -1.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3642 1.6171 -0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7453 -0.4842 -0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4212 -0.5867 -0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3405 0.7813 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3097 -0.1228 0.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4840 -1.5803 0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6681 0.1619 1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7965 -1.3993 0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7184 0.0765 0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5690 -2.2152 -0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9222 0.5278 2.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0226 0.3571 0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4119 -1.4173 0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0593 -3.3800 -0.8922 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4843 -0.3119 -1.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2263 0.8082 2.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2356 -2.9485 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2764 0.7228 1.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7451 -1.7839 0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3927 -3.7465 -0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6613 -3.3401 0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3729 1.9224 -1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2657 3.6580 -1.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1771 4.5982 -1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7938 2.9379 -1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6466 1.1180 0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2550 1.5392 1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4470 3.8916 -0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4789 2.1661 0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8001 4.6825 1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1966 4.2363 0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3256 1.2774 2.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6863 2.9204 2.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9358 1.7292 -2.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8479 3.4626 -2.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1482 3.6116 -1.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0622 -2.5784 0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3496 -2.5984 -0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3817 -2.2355 1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1158 0.6002 3.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8565 0.2973 -0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0509 -0.5123 0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4137 -4.0105 -1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4241 1.0932 3.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2918 0.9412 2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3854 -1.1530 1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7659 -4.6554 -1.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 35 1 0 0 0 0 3 35 1 0 0 0 0 4 41 1 0 0 0 0 5 41 1 0 0 0 0 6 41 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 56 1 0 0 0 0 10 21 1 0 0 0 0 10 23 2 0 0 0 0 11 21 2 0 0 0 0 11 24 1 0 0 0 0 12 23 1 0 0 0 0 12 30 1 0 0 0 0 12 58 1 0 0 0 0 13 24 1 0 0 0 0 13 25 2 0 0 0 0 14 17 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 18 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 19 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 20 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 22 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 28 2 0 0 0 0 26 57 1 0 0 0 0 27 29 1 0 0 0 0 27 31 2 0 0 0 0 28 59 1 0 0 0 0 29 32 2 0 0 0 0 29 35 1 0 0 0 0 30 33 2 0 0 0 0 30 34 1 0 0 0 0 31 36 1 0 0 0 0 31 60 1 0 0 0 0 32 38 1 0 0 0 0 32 61 1 0 0 0 0 33 39 1 0 0 0 0 33 62 1 0 0 0 0 34 40 2 0 0 0 0 34 63 1 0 0 0 0 36 38 2 0 0 0 0 36 64 1 0 0 0 0 37 39 2 0 0 0 0 37 40 1 0 0 0 0 37 41 1 0 0 0 0 38 65 1 0 0 0 0 39 66 1 0 0 0 0 40 67 1 0 0 0 0 M END > 10312106 > 1.2 > 1 31 55 25 30 10 60 22 51 38 19 28 26 44 56 39 5 53 33 36 20 29 27 32 18 50 52 16 21 64 47 37 59 68 3 35 23 42 57 49 4 9 43 24 46 63 61 58 54 17 45 13 14 41 66 67 7 8 34 48 40 62 11 12 6 2 15 65 > 50 1 -0.34 10 -0.62 11 -0.62 12 -0.6 13 -0.62 14 0.27 15 0.27 16 0.27 18 0.28 19 0.28 2 -0.34 20 0.37 21 0.72 23 0.41 24 0.62 25 0.31 26 -0.15 28 -0.15 29 -0.14 3 -0.34 30 0.1 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 1.16 36 -0.15 37 -0.14 38 -0.15 39 -0.15 4 -0.34 40 -0.15 41 1.16 5 -0.34 56 0.4 57 0.15 58 0.4 59 0.15 6 -0.34 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.56 8 -0.81 9 -0.87 > 11.2 > 11 1 12 donor 1 13 acceptor 1 7 acceptor 1 8 cation 1 9 donor 4 9 10 11 21 cation 6 10 11 21 22 23 24 rings 6 13 22 24 25 26 28 rings 6 27 29 31 32 36 38 rings 6 30 33 34 37 39 40 rings 6 7 8 15 16 18 19 rings > 41 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 009D59AA00000001 > 117.6846 > 55.859 > 10290309 65 17973998458132261437 10554248 39 14549026485631520712 10951579 204 18270699579254593988 12133447 93 18340216232396900638 13383665 225 18261406563638991502 13383668 254 16343123853942919552 13540713 5 18041850634879527652 14294032 229 18187646856143720412 14395042 24 18336274531341901555 15131766 46 15142405453468793534 15264996 74 18343009001269978567 15328684 2 17968641766430808032 15400415 2 17759515574162927397 15444296 121 18115035202729346683 23522609 53 17749689457840670196 244849 19 17345493533940040556 255183 313 18262230028469640709 397830 11 18129656521651909744 4403749 210 18116425948138268725 58083652 198 16370721573855898300 59521120 56 18411985758107928837 6009941 240 18202843249601221352 > 764.36 24.4 5.35 1.86 19.6 2.26 -0.41 -7.83 -9.93 -18.54 0.43 2.52 -0.94 0.56 > 1670.881 > 416.2 > 2 5 10 $$$$