21188973 -OEChem-03292411163D 17 18 0 0 0 0 0 0 0999 V2000 -2.0778 -0.8761 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7425 0.3439 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4900 0.7034 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8637 0.2027 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7342 -0.6589 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8370 1.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5776 -1.1665 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2591 -1.6337 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7792 1.2701 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2863 0.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0585 2.2206 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3875 -1.8931 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0279 -2.6918 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0593 2.3136 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6553 0.7352 -1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3905 1.6342 0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9235 -0.0425 0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 9 2 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 M END > 21188973 > 0.4 > 1 > 13 1 -0.02 10 0.14 11 0.15 12 0.15 13 0.15 14 0.15 2 -0.41 4 -0.14 5 0.14 6 -0.15 7 -0.15 8 -0.15 9 0.14 > 0 > 3 1 2 acceptor 5 1 2 3 5 9 rings 6 3 4 5 6 7 8 rings > 10 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0143516D00000001 > 17.1044 > 15.322 > 12897270 3 18411699885090020340 14325111 11 18410573989805289952 16945 1 18410574015232052966 193761 8 17690280409123740740 20871998 184 18056485186221431742 21040471 1 18410856581357349090 23235685 24 18410288125176823968 23402655 69 18268694032129374517 23552423 10 18262521373006786750 241688 4 16466993338372533450 2748010 2 18338238137409815990 29004967 10 18187653478729653937 369184 2 16225760835172871840 5084963 1 18201441427619686472 528886 8 18411132537058413465 53812653 166 18343860035078944072 > 194.94 3.78 1.55 0.6 0.76 0.29 0 -0.89 0 0.02 0 0.04 -0.01 0 > 426.199 > 109.3 > 2 5 10 $$$$