68829465 -OEChem-04172420043D 49 52 0 0 0 0 0 0 0999 V2000 -2.4405 -0.7014 -2.6429 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1684 0.9248 -2.4831 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2290 -2.0626 1.5969 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7793 -0.8893 0.0049 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2656 -0.6751 -0.7897 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8140 -0.4517 -0.0739 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7027 -0.1096 -0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4811 0.8111 0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2432 -0.4585 1.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4521 0.5924 1.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 1.7921 0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3593 -1.9441 -0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3640 -1.1410 1.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9648 -0.2688 -1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4153 -2.5840 -0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9256 -2.1599 1.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4570 1.8061 1.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3909 2.7308 -0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4864 0.0742 -1.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5614 2.7588 1.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3728 3.6835 -0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6668 -0.6195 -0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6035 3.6976 0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 -1.4519 0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4325 0.2686 -1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4313 -0.5079 -0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6658 -1.3961 0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8146 0.3243 -1.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6040 -1.2018 0.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0641 -0.8408 0.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5666 1.1392 2.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9471 -2.2432 -1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7552 -0.8352 2.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8952 -3.4120 -0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7788 -2.6931 1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4704 1.0795 2.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1496 2.7485 -1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3228 2.7683 2.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3412 4.4158 -1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2206 -1.3485 -0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3966 4.4389 0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6971 -2.1474 0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0202 0.9433 -2.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0712 -2.0703 1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 1.0215 -1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3005 0.2215 -0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2006 0.2240 0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4229 -1.0646 -0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6461 -1.4206 1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 19 2 0 0 0 0 3 29 2 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 19 1 0 0 0 0 5 22 1 0 0 0 0 5 40 1 0 0 0 0 6 26 1 0 0 0 0 6 29 1 0 0 0 0 6 46 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 31 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 15 2 0 0 0 0 12 32 1 0 0 0 0 13 16 2 0 0 0 0 13 33 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 20 1 0 0 0 0 17 36 1 0 0 0 0 18 21 2 0 0 0 0 18 37 1 0 0 0 0 20 23 2 0 0 0 0 20 38 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 41 1 0 0 0 0 24 27 1 0 0 0 0 24 42 1 0 0 0 0 25 28 2 0 0 0 0 25 43 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 29 30 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 M END > 68829465 > 0.8 > 1 46 71 30 47 52 65 68 36 18 40 2 34 33 57 58 12 63 6 54 55 70 26 50 15 69 29 9 42 16 61 32 43 60 67 25 3 51 72 19 41 4 14 38 5 8 37 49 10 48 35 21 56 31 39 7 23 27 28 62 20 13 22 11 24 59 64 17 45 44 53 66 > 46 1 -0.57 10 -0.15 11 0.05 12 -0.18 13 -0.11 14 0.65 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.63 2 -0.57 20 -0.15 21 -0.15 22 0.12 23 -0.15 24 -0.15 25 -0.15 26 0.12 27 -0.15 28 -0.15 29 0.57 3 -0.57 30 0.06 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.33 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 5 -0.55 6 -0.55 7 -0.24 8 -0.05 9 -0.2 > 7 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 5 4 7 8 9 10 rings 6 11 17 18 20 21 23 rings 6 22 24 25 26 27 28 rings 6 4 9 12 13 15 16 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 041A411900000001 > 88.6668 > 50.851 > 10369192 42 16128370498417547732 10674148 151 15719387326917647063 11200772 48 7997963583757692960 11578080 2 18261668277355752285 11595378 159 18200024029036903362 11963148 33 17118600819153388783 12104220 1 18409726245424821938 12166972 35 17968098646742363564 12422481 6 17632286900398131888 12596602 18 18188486879523118890 13257819 101 12175636044374049315 133893 2 17912909867256069573 13782708 43 17676204705935975618 14400156 162 17772772493222499262 14787075 74 18266193874982107765 14849402 71 18199465640608276288 14856354 85 18273208721320241894 14955137 171 17416710070655623717 15183329 4 8214148443340865354 15324884 4 16986060928727269605 15927050 60 17478897537831798188 16110190 28 17346314938346378392 17349148 13 18040725723505498898 1813 80 18271258191449080661 19315092 285 17967819357798316732 21360443 120 17906453578265623008 21421861 104 17842304676955252193 21756936 100 13614231577519655726 22393880 68 13985224500818876275 23559900 14 17460318978715391207 392239 28 18342184366420473330 4015057 19 14851905654930710318 469060 322 18269852951248630904 57527295 17 14779533570164953733 6034566 193 10087633840389636891 9896288 288 17986118396696719816 > 584.83 14.79 3.36 1.94 20.49 3.46 -0.58 -15.58 7.03 -1.48 0.77 -0.86 0.02 -0.81 > 1296.004 > 310.6 > 2 5 10 $$$$