70694004 -OEChem-04182423323D 45 48 0 0 0 0 0 0 0999 V2000 -4.6588 -0.6186 0.2376 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0875 -2.0114 0.3240 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3851 0.0365 0.4239 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9710 3.1583 -0.8477 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3088 0.4658 1.6952 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3165 1.8339 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9294 1.1955 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5373 1.2007 0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 1.9041 -0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3483 0.4492 -0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0618 -0.1124 0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4140 3.1263 -0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3000 1.2693 -0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4318 -0.0310 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1780 1.1763 1.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3116 -0.7229 0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4551 -0.7527 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7499 3.7389 -0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7039 -2.0384 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5262 -1.1889 -1.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4560 -1.1051 0.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0267 -2.4342 -0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5982 -1.9777 -1.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5279 -1.8938 0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5990 -2.3301 -0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3559 -2.3377 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2346 0.2055 -1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2104 -0.6830 0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3606 3.6532 -0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1899 1.7954 -0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8706 1.6454 2.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3701 -1.7236 1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7355 4.7490 -1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9029 -2.4139 -0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6174 -2.4822 1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7817 -0.9494 -2.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4395 -0.7868 1.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0684 -3.5211 -0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1353 -1.9454 -1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6545 -2.3179 -2.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3076 -2.1686 1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4337 -2.9442 -1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1300 -1.9953 0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4532 -3.4205 -0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4988 -1.8330 -1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 19 1 0 0 0 0 2 22 1 0 0 0 0 2 26 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 17 1 0 0 0 0 4 9 2 0 0 0 0 4 18 1 0 0 0 0 5 15 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 8 15 1 0 0 0 0 9 13 1 0 0 0 0 10 27 1 0 0 0 0 11 16 2 0 0 0 0 11 28 1 0 0 0 0 12 18 2 0 0 0 0 12 29 1 0 0 0 0 13 14 2 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 33 1 0 0 0 0 19 22 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 23 1 0 0 0 0 20 36 1 0 0 0 0 21 24 2 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > 70694004 > 0.8 > 1 33 24 12 62 2 60 49 39 56 22 27 41 35 19 34 9 51 28 52 13 31 53 37 30 3 57 8 58 18 38 48 26 10 61 47 29 16 11 36 45 54 15 42 25 7 17 4 40 6 43 50 5 20 21 55 23 59 44 14 46 32 > 37 1 -0.36 10 -0.3 11 -0.15 12 -0.15 13 -0.15 14 0.08 15 0.14 16 -0.15 17 -0.02 18 0.16 19 0.28 2 -0.56 20 -0.15 21 -0.15 22 0.28 23 -0.15 24 -0.15 25 -0.15 26 0.28 27 0.15 28 0.15 29 0.15 3 0.59 30 0.15 31 0.15 32 0.15 33 0.15 36 0.15 37 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 5 -0.71 6 0.05 8 -0.05 9 0.31 > 6 > 8 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 5 3 5 8 10 15 rings 6 17 20 21 23 24 25 rings 6 4 6 7 9 12 18 rings 6 7 9 11 13 14 16 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0436B47400000001 > 88.4396 > 40.634 > 10 15 11959734893399228375 10050765 1 18409167727372007981 10411042 1 18408039632857481653 10622 236 17387957699982325746 10981352 41 18131064974023744799 11796584 16 18050846612212391778 11828532 37 18042978760033402211 12166972 35 17749110014980652143 12236239 1 16806740460667130132 12342043 65 18130784534571424296 12422481 6 17561083652717732327 12623949 98 18059298759451933196 13402501 40 18201441329294881446 13533116 47 18058448875739719857 13540713 4 18338496595810814008 13540713 5 18265072339290539445 1361 87 17604722204267574779 13631057 29 18336266743827669682 13673619 4 18272092694862054680 13685833 64 18272653458645856946 13757389 114 17899418588884839389 13782708 43 18201996616683540698 13974486 7 18336815485487347290 14068700 675 18259988154198659300 14117953 113 18411132546666986287 14216079 64 18341612638060781351 14347332 77 18261391101002422474 14556957 393 16515695394212950647 14931854 50 17530960267958063635 15152005 77 18060417998092458143 15324884 4 18055883598995942776 15510800 12 18202002092635079023 15927050 60 17975976458587178563 16120349 21 18412270511168286833 17492 89 18121220050652452699 18222031 100 18335418019397904121 20775438 99 17831288772303010915 21049683 118 9943525146389067436 21267235 1 18334576871934052859 21279426 13 18114728426944080421 21307412 95 18339355250367699917 21424621 283 9367350336281619375 21585481 104 15574982915502180487 21585482 310 18336559317000710983 21623969 137 17489300829718740342 21682296 61 18411421752484433619 23522609 53 18122098413633942536 23559900 14 18337664218796437304 255183 451 18409451426803479589 270888 7 9079117752137117135 2838139 119 11386374776654646266 3004659 81 17821725056860223731 3103668 31 18114453463122557845 3388396 114 17315105292471717892 54076057 255 13696130930999221999 56633871 153 18201433744467111055 5718773 13 18412824689854692119 57816373 69 17846498179485019583 59682541 52 14779537972960327778 6327066 14 8827760052568574519 636775 8 17915752986205611942 6700243 42 17911268056262682636 6712543 237 16128379298573864871 77188 2 18337672013814212357 7970288 3 18408321111723322091 86090 222 17346055393536823542 9849439 229 9943811079715760917 > 508.39 18.2 3.83 1.21 10.68 2.12 -0.05 -26.24 2.01 3.05 1.35 -1.69 -0.02 1.44 > 1123.15 > 274.4 > 2 5 10 $$$$