157009911 -OEChem-03242318323D 83 86 0 1 0 0 0 0 0999 V2000 -8.4695 -0.3955 0.1388 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6902 1.0354 0.7063 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1294 -0.0484 -0.0785 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2099 0.9858 0.3504 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5801 0.2984 0.3447 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1130 2.3075 0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7123 -0.4562 0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2061 -0.6069 -0.2143 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5890 1.8474 0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3740 -1.4397 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6905 1.8951 -0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9103 0.7846 -0.1268 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6225 0.8537 2.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7118 -0.2761 -0.4996 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2160 1.8439 -0.9979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0103 0.0526 -1.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8778 -1.5216 0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9323 -1.5676 0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4160 0.7126 -0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2795 -1.1796 -1.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4417 -1.6454 0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1062 -0.2707 0.5298 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0739 0.2066 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6136 -1.8040 -0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2743 -0.3485 -0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6486 0.1934 -0.2602 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9172 -0.0643 1.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7866 -0.3476 -1.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8626 -1.5426 1.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2453 0.5441 1.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5990 -0.0464 -2.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7317 1.3653 1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7418 -0.0600 1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0481 3.1113 1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1363 2.7160 -0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0892 2.2822 -0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1112 2.2073 1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0858 -1.6971 1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0258 -2.2279 -0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2048 1.6458 -1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4164 2.9351 -0.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8368 1.1342 0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3946 0.8496 2.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1360 1.6862 2.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1119 -0.0660 2.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6435 0.0916 -1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6380 2.8299 -0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4323 1.6744 -2.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3377 1.0242 -2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0103 -0.1065 -1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6030 -0.7071 -2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2736 -2.5245 0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7598 -1.2356 1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5215 -2.5822 0.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8708 1.7038 -0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6144 0.4435 -1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3000 -1.2124 -2.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8983 -2.2069 -1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6833 -0.5870 -2.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9036 -2.2759 1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6510 -2.1560 -0.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0902 0.1380 1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1305 1.3004 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1482 -0.0923 1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4928 -2.2265 0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4987 -2.2674 -0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8050 -2.1533 -1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3106 -1.4398 -0.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1199 -0.0838 -1.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6250 1.2842 -0.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8956 -1.0153 0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1371 0.4557 1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8911 -1.4312 -1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7388 0.1017 -0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8842 -1.9829 1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0372 -1.6561 2.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6248 -2.1313 1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1083 -0.0096 1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3318 1.5881 1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3072 0.5258 2.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3807 1.0133 -2.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5155 -0.2909 -3.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7953 -0.6457 -3.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 71 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 16 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 32 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 33 1 0 0 0 0 6 9 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 17 2 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 8 20 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 17 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 15 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 18 21 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 22 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 22 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 23 25 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 25 26 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 70 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 72 1 0 0 0 0 28 31 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 31 81 1 0 0 0 0 31 82 1 0 0 0 0 31 83 1 0 0 0 0 M END > 157009911 > 1 > 1 25 7 2 31 4 17 23 9 13 20 18 19 6 16 27 14 22 24 15 26 29 28 3 11 12 10 5 30 21 8 > 9 1 -0.68 10 0.14 17 -0.29 22 0.28 4 0.14 52 0.15 7 -0.28 71 0.4 8 0.14 > 8 > 10 1 1 acceptor 1 1 donor 1 24 hydrophobe 1 31 hydrophobe 3 27 29 30 hydrophobe 5 2 3 5 6 9 rings 6 14 23 25 26 27 28 hydrophobe 6 2 3 4 7 10 17 rings 6 4 7 8 11 12 15 rings 6 8 12 18 19 21 22 rings > 31 > 7 > 2 > 0 > 0 > 0 > 1 > -1 > 095BC7F700000001 > 115.2513 > 50.865 > 10 15 18271801346430685720 10076449 9 18412272739238351036 10290309 65 18199186196433918943 10299344 5 17530964687684742834 10930396 42 18189874549102649352 11135926 11 18271798008645680391 11524674 6 17346598595109005927 11578080 2 16300332897241688559 11719270 70 18411135814873509790 12107698 1 16153708730261300815 12166972 35 18113339730404169372 12236239 1 17530964670652397802 12516196 113 18131913758703910480 12838862 33 18271792523808509551 13288520 33 18409451393071137405 13383668 251 17345168177820380617 13914758 101 16515398534937489876 14251764 18 18113617880506071035 14840074 17 16487253253311352356 14856354 85 18040441018661056231 15082195 135 18338815459479065492 15131766 46 16445336714124758758 15183329 4 18040720255774689116 15301273 46 17418379086446403458 15419008 47 18131345306908693240 15716309 27 14908181941237076260 1577012 14 17603872178773467068 15849732 13 17203610397497266252 16087824 20 18340771422020151169 18006028 8 16988847176584672465 18608769 82 18408603695344504835 18681886 176 17967532419750149997 21150785 3 17022905666004501044 21267235 1 18342746229752455901 21792934 111 18130784572720234713 21792961 116 18341898454557890310 22224240 67 16200151001696116062 23081809 10 17676210148350285204 23198884 109 16225767419320767912 23559900 14 18200867482661166832 249057 25 17240494576082332860 249057 3 18409730694277464445 2747138 104 17917719010893222416 3004659 81 18335143111505492060 3009799 131 18272369767428773352 3178227 256 18059855082270836104 335352 9 18410012157086626415 3383291 50 18273497896466548578 34797466 226 17561363990123831032 350125 39 18409450280811881161 4098825 35 17022616455512122062 4325135 7 18335144193267272423 504579 68 17531257141357595662 5265222 85 18336835311223923830 5283156 175 17749388156777741507 5758199 1 15051732001652868750 59755656 520 16225764151120045571 > 632.1 23.39 1.84 1.64 21.79 0.28 -0.22 -4.94 -0.09 -1.46 0.14 2.98 -0.01 0.52 > 1304.046 > 361 > 2 5 10 $$$$