92802 -OEChem-09032120283D 82 86 0 1 0 0 0 0 0999 V2000 -6.9403 -1.3377 0.3105 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1904 3.1532 -1.0217 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5510 0.8937 0.0614 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2894 -0.3814 -0.4974 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8640 -0.2704 -0.7360 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9420 0.4366 0.5729 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4967 0.3010 0.5865 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3777 1.5275 1.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6720 -0.3506 -0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2098 -0.4532 -0.5432 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8759 1.6697 0.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8632 0.9250 -0.2246 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0668 0.2319 0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7638 1.6804 1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5042 -0.9914 -1.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4265 -1.7071 -0.9581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2805 1.4732 1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4292 1.9803 -1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9865 -0.9543 -1.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7655 -1.6312 0.3370 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5195 -1.2298 0.3960 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2242 0.5677 -1.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8547 -0.5204 1.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9488 -1.7997 -0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4028 0.8071 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3173 -1.6700 0.3103 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8867 -0.3243 0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5953 1.9281 -1.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8022 1.2450 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4973 0.5643 2.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1729 -2.9848 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9101 -2.7783 1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2143 -1.1286 0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1524 -0.3800 1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9716 2.5122 1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3058 0.9265 2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5207 -0.6973 -1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3287 2.0784 1.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0512 2.4153 0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4177 2.0019 2.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5938 2.5416 0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7338 -0.4879 -2.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7977 -2.0400 -1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0190 -2.3841 -0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0951 -2.0996 -1.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7555 2.4228 1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5091 0.7946 1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0576 2.9313 -0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2330 1.6810 -1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3870 2.2323 -1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5345 -1.4856 -2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 -1.4763 1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2009 -1.8744 1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3487 1.6300 -1.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4826 0.4827 -2.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1590 0.2474 -2.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8345 -0.7187 2.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2791 -0.0996 2.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4238 -1.4942 1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4141 -1.3180 -1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2411 -2.8548 -0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8392 1.7434 0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8265 0.6482 -1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6473 -1.8540 -0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9829 -0.3525 0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6173 -0.1296 1.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5371 2.0914 -1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0564 1.5833 -2.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4027 2.2567 -0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7549 0.9869 -1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8682 1.2943 0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9414 -0.0391 2.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3416 1.6196 2.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5634 0.3608 2.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0826 -2.9931 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4435 -3.2249 -1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5216 -3.7990 0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0012 -2.6932 1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5194 -2.7272 2.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 -3.7709 0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1596 -2.2781 0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5683 3.6372 -0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 81 1 0 0 0 0 2 28 1 0 0 0 0 2 82 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 4 33 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 22 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 23 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 34 1 0 0 0 0 8 11 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 19 2 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 17 1 0 0 0 0 12 25 1 0 0 0 0 12 28 1 0 0 0 0 13 21 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 19 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 24 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 20 26 1 0 0 0 0 20 31 1 0 0 0 0 20 52 1 0 0 0 0 21 24 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 27 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 27 1 0 0 0 0 26 32 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 M END > 92802 > 0.8 > 1 > 12 1 -0.68 10 0.14 15 0.14 19 -0.29 2 -0.68 21 0.28 28 0.28 51 0.15 6 0.14 81 0.4 82 0.4 9 -0.28 > 3.6 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 3 13 29 30 hydrophobe 6 10 12 20 25 26 27 rings 6 3 4 5 7 8 11 rings 6 3 4 6 9 15 19 rings 6 5 7 13 16 21 24 rings 6 6 9 10 12 14 17 rings > 32 > 10 > 0 > 0 > 0 > 0 > 1 > 1 > 00016A8200000001 > 144.0702 > 50.828 > 10 15 17203321221876322026 11488393 25 16227154908664231402 11545043 162 17458620069213486726 11756154 67 17625553285406521110 12107183 9 17766286374965238203 12166972 35 18186804694677203372 12236239 1 18410857659204411841 12422481 6 17917152688947452775 12616971 3 18409449189061863732 12633257 1 17846500305477668635 12788726 201 17346047692142951056 13140716 1 17631156662126005062 13224815 77 18060419122755644837 13533116 47 18186804677881897034 13782708 43 17458062651125578506 14341114 176 18343586217891752342 14341114 328 18202286900479893943 14790565 3 17774730860643116257 14849402 71 18271519923068124584 14856354 85 18130232665739310247 15131766 46 18118969337086186173 15142383 8 18340483361660505240 15183329 4 18131633391422580181 15238133 3 17131840824108490129 15250474 111 18201148944827140503 15788980 27 18113617876253210877 15799311 1 18336559299197868939 1601671 61 17346324799111287413 17349148 13 18260552233754794184 17492 89 18196372512040039250 17844677 252 18259987054813703365 17857418 61 18343017778912059139 1813 80 18260840275636293789 18222031 100 14851606591672655198 19319366 153 18340763836374313158 19377110 9 18272373078864448002 20511986 3 18272076202134909775 21033648 29 16805314531018573412 21267235 1 18272090457996866286 22393880 68 17241032228556554165 23522609 53 18126876930060275009 23559900 14 18340757200127068816 23569914 152 16451174836683878631 23569943 247 17315062269061704995 3004659 81 18272658939466835622 3411729 13 16629383939512218480 34797466 226 16371010749281663621 350125 39 18343580733508672116 3633792 109 18188196651382388647 3680242 22 18201728314276575010 392239 28 18412551989849335507 4073 2 18263926712081201410 4340502 62 18333731338517411962 439807 62 18410574011676116395 460360 51 18127982905444409045 46194498 28 17676203598377498772 5104073 3 17989484151622639443 513202 73 18187365372856330965 6086070 43 17274520089133639281 6669772 16 17168420563064427042 70251023 43 18040429958898378728 7495541 125 18201717370741901600 86090 222 16951424125881871418 > 646.81 15.1 2.63 1.63 5.48 0.29 0 4.65 3.52 -2.67 -0.16 0.67 -0.21 -1.78 > 1362.835 > 359.4 > 2 5 10 $$$$