60475528 -OEChem-05142410143D 50 53 0 0 0 0 0 0 0999 V2000 -1.6106 3.0534 -0.0981 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2453 -1.7983 -0.9431 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4038 -1.1672 0.0753 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1393 -1.6348 -0.0334 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5789 0.2482 0.0129 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2230 1.1819 -0.0062 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0919 0.5148 -0.0199 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9215 -0.2940 -0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4342 0.1106 1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8680 -1.1909 0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4894 -0.7053 -0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1860 0.1736 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5447 -0.9610 -0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4344 1.2345 0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1519 -1.0345 -0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0416 1.1608 0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4002 0.0263 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9159 -0.0533 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5494 0.4488 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3074 1.1694 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1276 1.4080 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6689 0.9818 -0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6365 -0.7841 0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9625 -0.9508 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8755 0.2821 -0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8431 -1.4839 0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2490 2.5466 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3387 -0.8631 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4385 -1.6196 0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3273 0.2257 -1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1596 0.9139 1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7710 0.0629 1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4857 -2.1030 0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8857 -1.2628 0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9699 1.1100 0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0585 -1.8204 -0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9217 2.1215 0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6709 -1.9248 -0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4972 1.9944 0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7664 2.0377 -0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6335 1.9280 -1.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7793 -1.2179 1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7143 0.7167 -1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9055 -2.4433 1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0455 3.2773 -0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2217 0.1030 0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6212 -0.6975 -1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5983 -2.5979 0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1644 -1.8051 1.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3781 -1.0603 0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 27 1 0 0 0 0 2 11 2 0 0 0 0 3 18 2 0 0 0 0 4 24 1 0 0 0 0 4 28 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 35 1 0 0 0 0 6 18 1 0 0 0 0 6 21 1 0 0 0 0 6 40 1 0 0 0 0 7 20 1 0 0 0 0 7 21 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 14 16 2 0 0 0 0 14 37 1 0 0 0 0 15 17 2 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 27 2 0 0 0 0 22 25 1 0 0 0 0 22 41 1 0 0 0 0 23 26 2 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 M END > 60475528 > 1 > 1 9 6 11 12 2 3 5 10 4 13 7 8 14 > 44 1 -0.08 10 -0.2 11 0.63 12 0.12 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.09 18 0.54 19 0.05 2 -0.57 20 0.17 21 0.44 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 -0.11 28 0.28 3 -0.57 30 0.1 31 0.1 32 0.1 33 0.1 34 0.1 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.55 6 -0.49 7 -0.57 8 -0.1 9 -0.2 > 9.6 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 5 1 7 20 21 27 rings 6 12 13 14 15 16 17 rings 6 19 22 23 24 25 26 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 25 > 039AC88800000001 > 83.6829 > 40.597 > 11211813 128 18273497858207111974 11315181 36 18113623369553734289 11463208 3 18342179909326764014 12082328 90 18342174410987175724 12516196 113 18413387657831689561 12539745 222 17847067658400784273 12741549 16 17418094321699500737 13631057 29 18408886209502945113 13673619 4 18131913758314092273 14150022 121 17275113782505417913 14202775 3 18410859829081593078 14251764 18 11167938048380458996 14251764 46 16200433571963378822 14251920 17 18409731807961650572 14344974 52 11746943114130728355 14918687 75 17131824413608430935 15461852 350 17676487224911304292 15510794 2 18413106156393740917 15840311 113 17967254226830152132 16728433 110 18271803553854647376 18335252 98 18343866602236991798 18608769 82 18342454850955713630 18681886 176 18261388966272190960 20105231 36 17989212525792214438 20771845 65 18341615971151108313 21130935 74 18127129676791461410 21150785 3 17458346330068948748 21267235 1 18411700998040769189 21792961 116 17749391469183853513 232437 2 18408041818589497523 23559900 14 18190737743250730633 23569917 315 18199192785842302006 23729398 52 18193563491738934189 246663 6 18202003230864266972 249057 25 17750249049515093164 3004659 81 17894909659692891005 3178227 256 17203889665715127240 335507 130 18131069341873233045 395649 100 18335417925046293373 4325135 7 18410011031114163380 54039377 194 18261395581476284063 59521270 166 17894625930153496159 59682541 35 18060415829027334170 636775 8 18409453591514215983 67123 10 18409166615401635268 9663363 56 18413386537008353005 9962374 69 17988069093237733108 > 568.1 35.46 2.14 0.79 10.54 1.21 0.02 -21.88 2.49 -2.57 0 0.34 -0.07 1.46 > 1213.575 > 317 > 2 5 10 $$$$