62624 -OEChem-10091915553D 40 40 0 0 0 0 0 0 0999 V2000 -1.0039 -0.1388 0.1296 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2277 -2.0416 0.5556 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6281 -1.8340 -0.7005 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8909 0.3281 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2614 -0.3483 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7200 -0.6409 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4306 0.6063 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3797 0.0813 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7679 -0.1351 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -0.8659 0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9315 0.8003 -0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1532 -0.8508 0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3427 0.0194 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5182 -0.5156 -0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2275 1.3553 0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6239 0.3190 -0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3334 2.1898 0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5314 1.6716 -0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8284 1.1194 0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8038 0.8185 -0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3036 -1.1676 -0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3695 -0.8024 1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7905 -1.1188 1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7833 -1.4368 -0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4246 1.4018 0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3051 1.0870 -1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3189 0.9031 0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2931 0.5472 -0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9098 -0.5968 0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7674 -0.9431 -0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2390 -1.6760 -0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 -1.2964 1.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9799 1.6047 0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8360 1.2521 -1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8772 0.2503 -0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3124 1.7831 0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5638 -0.0709 -0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2627 3.2424 0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3926 2.3212 -0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5294 -2.0074 -1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 12 2 0 0 0 0 3 14 1 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 M END > 62624 > 1 > 1 116 152 86 89 55 112 5 144 90 64 108 160 84 95 229 52 148 9 109 216 20 40 126 77 87 11 66 198 3 222 61 25 88 176 127 205 4 103 57 71 21 164 73 101 154 197 47 194 65 2 96 106 174 150 16 133 8 49 120 121 35 187 172 14 135 18 15 189 22 232 203 37 233 7 130 46 51 60 98 27 213 53 195 94 155 83 19 85 199 225 201 118 10 110 151 17 168 31 180 6 28 193 114 72 78 131 100 102 105 136 173 97 139 129 93 125 12 138 161 191 182 165 185 142 137 158 183 58 162 38 234 166 62 209 113 179 63 26 188 104 59 99 111 54 170 44 123 124 13 210 75 23 218 140 82 227 92 223 42 128 45 122 217 146 212 56 190 33 226 156 186 157 107 132 117 159 119 181 80 68 153 175 41 177 39 208 202 79 48 171 231 147 134 50 178 204 163 143 145 221 141 43 29 184 215 149 34 81 219 230 70 207 224 24 36 169 206 67 196 32 200 167 228 30 214 69 192 220 115 211 91 74 76 > 16 1 -0.43 10 0.28 12 0.63 13 0.09 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.57 3 -0.53 36 0.15 37 0.15 38 0.15 39 0.15 40 0.45 > 9 > 6 1 11 hydrophobe 1 2 acceptor 1 3 donor 3 4 6 8 hydrophobe 3 5 7 9 hydrophobe 6 13 14 15 16 17 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0000F4A000000001 > 27.7455 > 30.458 > 10066227 49 17202774692400811270 10087517 78 18260829263372301836 10411042 1 17977948214023900235 106641 1 17240491303939459185 10730089 173 18413107247088951025 10968037 39 18411136939399839749 11089746 13 18333731334275055596 11315181 36 18113620113899432499 11719270 70 17917710163920820318 12091667 2 18410013251469986330 125118 31 18335422413951859548 13533116 47 17313654968273139914 13668630 136 15051731997574257372 13885169 127 18413108343143991740 13964095 4 18413390930385311244 1420 363 11314029063520610736 14251764 18 18186516610299179122 14251764 46 17603585236123910211 14729087 3 18408319982731972360 14933364 13 18412545414565368496 15048467 5 18260267439158571976 15183329 4 18412544289199437384 15461852 350 18131351946937837630 155225 5 18125441908514792576 17093844 174 18113337539759208624 17780758 139 10881397630332914039 18336668 15 17821452348002306325 18643901 69 16845282896144145343 19489759 90 18343019995173024147 195137 175 18186810197321437900 20281389 69 17967811631331856220 20621476 8 18040998406858195470 21150785 3 16774076276544957212 21315763 28 18411135866343772550 22224240 67 14851607700407259488 23035841 295 9727632813113213324 23198884 109 18409167701289902450 23402539 116 18412538812920871559 23559900 14 18201993352429138529 300161 21 18260546706300708938 4073 2 17968384524388113706 441001 317 18413106152304612505 5758199 1 17675925405066817402 59567204 34 18410292480163652397 6327066 14 18118960296659906709 6328613 192 18187370969520835116 8209 1 18412825794098389990 > 352.82 22.8 1.66 0.7 49.15 0.12 -0.01 7.27 -3.77 -2.99 0.08 -0.22 -0.02 -0.52 > 702.455 > 208.8 > 2 5 10 $$$$