60533913 -OEChem-04262421193D 52 53 0 1 0 0 0 0 0999 V2000 -2.6440 -1.8800 0.3040 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8036 1.7659 0.6294 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2351 0.5011 1.6019 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3025 -1.9054 -0.9881 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0959 -2.7530 1.3704 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6003 -0.2871 0.8865 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3882 1.1688 -0.5576 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7467 2.1032 0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0175 0.7903 0.0461 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2540 2.0971 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5384 0.7960 0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9456 3.4031 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4534 1.8383 -1.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 -2.2228 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7935 1.3241 -0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0248 1.5111 -1.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1670 -2.7741 1.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3367 -1.9397 -1.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1875 1.7265 1.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7541 1.0711 -1.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1870 -3.0421 0.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0174 -2.2078 -1.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 -2.7591 -0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5421 1.8762 1.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1087 1.2208 -0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2271 -3.0458 -0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5027 1.6233 0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2583 2.9290 -0.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6236 2.3296 1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1414 0.5135 -1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7434 1.2888 0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6055 -0.1237 1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8286 3.5925 1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0179 3.3601 0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5214 4.2548 -0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1597 0.8233 -1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5098 1.9440 -1.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8803 2.5459 -2.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 0.6107 -2.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6496 2.2593 -2.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0206 1.9557 -1.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6054 -2.9946 2.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9161 -1.5240 -2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4802 1.9963 1.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4815 0.7367 -2.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7713 -3.4706 1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4650 -1.9866 -2.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8495 2.2024 2.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8573 1.0189 -1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3691 -4.1033 -0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6378 -2.4431 -1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 -2.8072 0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 2 27 1 0 0 0 0 3 11 2 0 0 0 0 6 9 1 0 0 0 0 6 32 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 18 22 2 0 0 0 0 18 43 1 0 0 0 0 19 24 1 0 0 0 0 19 44 1 0 0 0 0 20 25 2 0 0 0 0 20 45 1 0 0 0 0 21 23 2 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 24 48 1 0 0 0 0 25 27 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > 60533913 > 0.8 > 1 7 29 54 58 107 21 115 112 28 63 20 4 43 53 31 78 55 73 81 52 77 117 96 30 121 98 82 104 83 79 75 91 114 10 56 84 103 119 47 36 109 48 18 100 99 60 39 80 116 23 2 15 76 123 87 59 34 93 85 88 40 16 105 13 113 90 38 70 94 118 25 101 74 42 110 32 72 6 122 71 19 44 3 33 26 57 86 106 9 8 17 69 95 46 64 120 68 62 97 67 14 12 37 89 92 49 11 45 65 111 108 24 51 5 41 22 35 61 102 66 50 27 > 32 1 1.45 11 0.57 14 -0.01 15 0.12 16 0.3 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 0.14 27 0.19 3 -0.57 32 0.42 4 -0.65 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 6 -0.91 7 -0.48 9 0.42 > 8 > 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 10 12 13 hydrophobe 6 14 17 18 21 22 23 rings 6 15 19 20 24 25 27 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 039BAC9900000001 > 66.7051 > 35.539 > 1100329 8 18194404385719755778 11370993 70 18412823611975727552 11578080 2 18189919550993938077 12156800 1 16554762240733494526 12422481 6 18335408051116472586 12597179 24 18409444765356390021 12633257 1 18116696431675814970 12788726 201 17975427024263198773 12930653 34 18412265068611090781 13140716 1 18336266725930635563 13149001 5 18122077411623108055 13583140 156 17988923409398880776 14178342 30 18335146414002994437 14251751 93 18339079405512552970 14713325 29 18262801890696056819 15439362 3 18193271893011908856 16752209 62 18266169720049027328 17492 54 17830196617864237086 17980427 23 17911207586711466470 20554085 129 17986931034199802936 20642791 35 18195531385443862878 20691752 17 17604150333039071487 20905425 154 18341628047707146318 21279426 13 18342752793222107550 22182313 1 18267887067281258839 22393880 68 18271815596367361156 23419403 2 17684692802573881225 23558518 356 18261398874877787467 23559900 14 18126003763087451054 23566358 2 18342464724943271487 283562 15 18266737081461479851 3027735 51 18339359790021582467 3298306 158 18342175570448769928 4340502 62 18341335500621062685 469060 322 18120112795214031697 5265222 85 18124043579738848932 5895379 119 16338646362847533601 59755656 215 18339363067224008759 6443956 14 17620756081054477392 6669772 16 18115020797603890059 9862522 239 18410290358638770289 > 524.65 8.72 4.65 1.48 1.17 2.52 -0.23 -8.43 0.24 -0.03 0.57 -0.09 -0.05 0.99 > 1081.145 > 304.9 > 2 5 10 $$$$