533930 -OEChem-03282419473D 15 15 0 0 0 0 0 0 0999 V2000 2.6840 0.0143 -0.0296 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6750 0.0035 -0.1342 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6800 -1.1514 -0.1943 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6514 1.2471 -0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6632 1.1864 0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6853 -1.2664 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4535 -0.0063 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4559 -0.0271 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2312 2.1180 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4784 1.3130 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2543 2.0852 0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4931 1.1215 1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1443 -2.1227 -0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6684 -1.4113 1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1532 -2.0007 -0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 8 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 M END > 533930 > 0.4 > 1 2 > 9 1 -0.57 15 0.37 2 -0.57 3 -0.73 4 0.06 5 0.06 6 0.36 7 0.45 8 0.57 > 0.8 > 4 1 1 acceptor 1 2 acceptor 1 3 donor 6 3 4 5 6 7 8 rings > 8 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 000825AA00000001 > 14.5679 > 20.297 > 16714656 1 18412547604407702878 18185500 45 18410853265399925511 20096714 4 18337111271103702551 21040471 1 18338236092984244904 23552423 10 18117848689786487558 29004967 10 17894919507256107977 5084963 1 18412547599986258472 > 147.92 2.83 1.35 0.64 0.09 0.01 -0.02 -0.06 0.13 -0.06 -0.04 0.01 0.04 -0.14 > 295.73 > 86.2 > 2 5 10 $$$$