66507852 -OEChem-05112414103D 66 69 0 1 0 0 0 0 0999 V2000 -0.3965 -2.9819 -1.9418 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5817 -1.5517 -3.3236 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9506 0.8241 0.3797 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1398 0.9920 -0.7712 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 2.2534 1.2384 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9876 3.2015 0.9697 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3149 -0.4342 -0.2891 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3890 -0.7421 -1.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7749 -0.0810 -1.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3299 1.3915 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3680 -1.5723 0.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9618 1.3808 1.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3811 1.7520 -1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7561 -0.4750 -2.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7816 2.4259 0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8743 -1.7872 -2.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5706 -2.2374 0.9647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2144 -1.9483 1.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5420 1.1068 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6196 -3.2783 1.8919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2633 -2.9892 2.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4659 -3.6542 2.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9443 2.0596 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3795 3.7615 0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8277 1.2139 -0.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3331 0.4010 0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5178 -4.7692 3.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7049 3.0288 -0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1402 4.7307 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7839 -4.1042 -2.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3028 4.3643 -0.7282 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9044 0.6155 -0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4098 -0.1973 1.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9236 2.7518 1.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6954 -0.0901 0.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1797 -5.3612 -2.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3144 -0.2998 -0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5097 1.8029 2.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6347 0.6029 1.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 2.8410 -1.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6289 1.6324 -2.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7484 -0.6823 -2.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4603 -1.3902 -3.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8227 0.3026 -3.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4771 -1.9560 0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7335 -1.4509 1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5619 -3.7905 2.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6432 -3.2753 2.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2736 1.0244 -0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4800 4.0644 1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0045 1.7630 -1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3648 0.2262 1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3121 -5.7222 3.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7821 -4.6242 4.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5015 -4.8277 4.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6109 2.7438 -1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8279 5.7707 -0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8765 -4.1872 -2.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4226 -3.9646 -3.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9054 0.6989 -0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2465 -0.7571 2.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8953 5.1189 -1.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5332 -0.5584 1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9122 -5.2859 -2.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5170 -5.5030 -1.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4574 -6.2411 -2.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 30 1 0 0 0 0 2 16 2 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 10 2 0 0 0 0 5 34 1 0 0 0 0 6 34 3 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 37 1 0 0 0 0 8 9 2 0 0 0 0 8 16 1 0 0 0 0 9 14 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 19 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 23 2 0 0 0 0 15 24 1 0 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 18 21 2 0 0 0 0 18 46 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 22 2 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 23 49 1 0 0 0 0 24 29 2 0 0 0 0 24 50 1 0 0 0 0 25 32 1 0 0 0 0 25 51 1 0 0 0 0 26 33 2 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 31 2 0 0 0 0 28 56 1 0 0 0 0 29 31 1 0 0 0 0 29 57 1 0 0 0 0 30 36 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 62 1 0 0 0 0 32 35 2 0 0 0 0 32 60 1 0 0 0 0 33 35 1 0 0 0 0 33 61 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 M END > 66507852 > 1 > 1 9 17 13 4 16 7 14 2 11 5 8 12 3 6 15 10 > 49 1 -0.43 10 0.55 11 -0.14 12 0.51 13 0.51 14 0.14 15 -0.14 16 0.71 17 -0.15 18 -0.15 19 -0.14 2 -0.57 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.14 28 -0.15 29 -0.15 3 -0.79 30 0.28 31 -0.15 32 -0.15 33 -0.15 34 0.66 35 -0.15 4 -0.52 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.56 50 0.15 51 0.15 52 0.15 56 0.15 57 0.15 6 -0.56 60 0.15 61 0.15 62 0.15 63 0.15 7 0.65 8 -0.12 9 -0.04 > 8.6 > 7 1 2 acceptor 1 6 acceptor 4 3 4 5 10 cation 6 11 17 18 20 21 22 rings 6 15 23 24 28 29 31 rings 6 19 25 26 32 33 35 rings 6 3 4 7 8 9 10 rings > 36 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 03F6D44C00000001 > 158.2029 > 35.523 > 10258939 38 16836794755712073632 10305334 12 18116144472739331482 107951 10 18335705992174687472 11582403 64 18198328581468705613 11763715 3 17320455648520591042 12160290 23 18197802040069318009 12597179 24 18269280066729904597 12608794 3 17702389644350512367 12788726 201 17898598589269116737 13690498 29 18124337136047171700 15219462 58 18119807169562732084 15775530 1 18051449255773566855 15815584 197 17903090940557045977 21033648 29 16911490009341813547 22182313 1 17773061729024973644 376196 1 18126010355835435181 4058900 60 18046921372164241296 469060 322 17119435339318353360 484985 159 17895183437840346498 497634 4 17532097283730352534 59444896 2 17762859270520799215 9981440 41 18272654493727453575 > 709.2 8.28 7.28 3.08 6.85 6.36 0.97 -11.75 -1.07 -6.8 -1.48 -0.22 5.44 1.67 > 1538.793 > 379.6 > 2 5 10 $$$$