3017364 -OEChem-12282222113D 20 21 0 0 0 0 0 0 0999 V2000 -2.3794 -1.0166 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 -0.4493 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3387 0.9230 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3323 -0.8487 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6982 1.8703 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3495 0.1055 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0331 1.4621 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6864 1.3007 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0718 -1.3613 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7296 -2.2913 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6519 0.3056 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3955 -0.1898 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4744 2.9350 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8262 2.2043 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9835 2.3451 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9118 -2.4351 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3493 -2.7946 0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3480 -2.7951 -0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8182 -2.4163 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7072 0.5587 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 9 1 0 0 0 0 3 5 2 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 14 1 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 M END > 3017364 > 0.4 > 1 > 15 1 -0.62 10 0.14 11 0.16 12 0.15 13 0.15 14 0.15 15 0.15 16 0.15 20 0.15 4 -0.14 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 0.16 > 0 > 3 1 1 acceptor 6 1 2 3 8 9 11 rings 6 2 3 4 5 6 7 rings > 11 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 002E0A9400000001 > 33.2454 > 15.25 > 12423570 1 14599720967740936620 12524768 44 18340207371356901711 12897270 3 18338236071541135021 13380535 76 18336822099545733970 16945 1 18410574006684433317 17990270 104 18410572855643825490 18185500 45 18411418397223074470 193761 8 18194401087395635012 19973954 147 18410857633545195857 20201158 50 18409162216600918991 21040471 1 17834394897098932292 21501502 16 18410293588237905545 2334 1 17689998255267799781 23402655 69 18341035364565176957 23463225 33 18334569144987050960 23552423 10 18335706043687953623 23559900 14 17045698250593064654 241688 4 17977667506980211152 2748010 2 18194117421674120356 5084963 1 17986400098879292576 528886 8 18267017439219114312 63268167 104 18410577240826501441 66348 1 18411420574760937582 7364860 26 18343300340884702146 > 221.39 3.43 2.19 0.61 0.9 0.29 0 0.24 0 -0.83 0 -0.02 -0.01 0 > 485.098 > 119.8 > 2 5 10 $$$$