24880821 -OEChem-03282406413D 36 38 0 0 0 0 0 0 0999 V2000 -7.5779 1.1411 0.9468 I 0 0 0 0 0 0 0 0 0 0 0 0 4.2077 0.4141 -0.8533 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4890 0.1304 1.3099 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4070 0.4452 0.1998 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0189 -1.1986 -0.4100 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3173 -0.0371 -0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0984 0.0783 -0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2753 -0.8916 -0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1490 0.9910 0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 0.3040 -0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6576 1.2937 -0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9202 -1.0241 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0276 -0.4168 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3636 0.2643 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6229 1.0448 0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4666 -1.6705 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0385 1.4066 -0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3011 -0.9113 -0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7515 0.3095 0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6482 -1.1011 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2707 -0.5718 1.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9757 2.0300 0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0460 2.1692 -0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5059 -1.9818 0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5591 -0.6010 0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1869 -1.3732 -0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2014 1.2510 0.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8621 0.4770 -0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5961 2.0962 0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4093 -2.7179 -0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4687 2.3549 -1.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9018 -1.8006 -0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5536 -1.6996 0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8068 -0.7511 2.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4972 -1.5344 0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0476 -0.4262 1.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 3 21 1 0 0 0 0 3 36 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 16 1 0 0 0 0 9 22 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 17 1 0 0 0 0 11 23 1 0 0 0 0 12 18 2 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 21 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 19 2 0 0 0 0 15 29 1 0 0 0 0 16 20 2 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 20 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 M ISO 1 1 123 M END > 24880821 > 0.8 > 1 12 11 3 14 6 15 16 7 4 5 8 10 13 9 2 > 29 1 -0.09 10 0.08 11 -0.15 12 -0.15 13 0.28 15 -0.18 16 -0.11 17 -0.15 18 -0.15 19 0.09 2 -0.36 20 -0.15 21 0.28 22 0.15 23 0.15 24 0.15 29 0.15 3 -0.68 30 0.15 31 0.15 32 0.15 33 0.15 36 0.4 4 0.33 5 -0.57 6 0.17 7 0.05 8 0.14 9 -0.3 > 5 > 8 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 3 donor 3 4 5 8 cation 5 4 5 6 8 9 rings 6 4 8 15 16 19 20 rings 6 7 10 11 12 17 18 rings > 21 > 0 > 0 > 0 > 0 > 1 > 1 > 1 > 017BA6B500000001 > 52.6 > 40.711 > 10 15 18411139151872759672 10066227 49 12540958674598449072 106641 1 17632292414956622418 11089746 13 17989204854822166069 11315181 36 18408886264909810081 12236239 1 18335708268929341013 125118 31 17775287175273063896 12838862 33 18341321215944724109 13403585 85 17846499218508428329 13533116 47 14979686447231243918 13668630 136 14923943432153012368 13685833 64 16008751303546698488 13862211 1 18040151829817190726 14251764 18 18333732446929963756 14251764 46 18411699880763332978 14729087 3 17775568611594750185 14849402 71 18265617761635289488 15048467 5 13901906722301359802 15461852 350 17131827694778711565 15716309 27 17894068507015791332 17093844 174 18131633387913570635 1818759 1 17167864128713933490 18335252 114 13542460973982216282 2026 5 14129324154103915024 20735858 18 18410853261848860674 21130935 74 18272655623584141782 21150785 3 11095880466910733561 21267235 1 18337122240998919855 22224240 67 17989201556139628934 23035841 295 17749108898083406786 23402539 116 18272653463515454157 23522609 53 17751671855345969524 23559900 14 18130786785266402993 23576562 1 11599134674628139952 246663 6 14490195998609897921 300161 21 17561084687677892407 335352 9 18410298025567039237 3545911 37 18341338820957414397 4073 2 18042133204998649123 4214541 1 18411144649762948037 4340502 62 17132398315839246222 5104073 3 18265342870367924001 559249 180 18334575759310786559 59682541 35 18261671563142259936 59755656 520 16877666790415504155 636775 72 17417817197719852737 67856867 119 18339364187656857901 9953998 17 18201433692452236322 > 422.4 21.36 1.42 0.97 18.13 0.13 -0.14 -2.31 -10.42 -1.65 0.12 0.93 -0.17 -0.96 > 892.038 > 242.1 > 2 5 10 $$$$