31353 -OEChem-10271506173D 41 41 0 1 0 0 0 0 0999 V2000 -0.4783 -0.3153 0.3786 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8194 -2.0964 -0.1939 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6545 -1.1954 0.4844 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8731 -0.3167 0.8571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2100 0.7885 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3108 -2.1723 1.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8439 -1.8353 -0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4469 1.5365 0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7237 1.2520 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6453 -0.9090 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2892 -3.0697 -1.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7299 0.1021 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9207 2.0417 0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0466 0.0758 -0.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0243 -0.2840 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4092 1.3979 -0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0422 0.6671 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4272 2.3490 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7437 1.9836 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6761 0.1609 1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7486 -0.9646 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3821 1.5061 -0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3240 0.3973 -1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1402 -1.6487 2.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3739 -2.9765 1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2185 -2.6699 1.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6287 -1.2060 -1.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2660 2.3934 0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3989 -3.4044 -2.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5562 -3.7623 -0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4682 2.4291 -0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5951 1.4121 0.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6307 2.8949 1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8282 -0.5340 -0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2071 -0.5961 -1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4227 0.4263 -1.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2684 -1.3050 0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3954 1.7061 -0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0672 0.3828 0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1955 3.3735 -0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5364 2.7240 -0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 8 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 11 2 0 0 0 0 7 27 1 0 0 0 0 8 9 2 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 18 2 0 0 0 0 16 38 1 0 0 0 0 17 19 2 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 M END > 31353 > 0.8 > 1 184 178 44 161 185 103 233 155 100 245 127 50 33 69 214 181 80 128 135 205 158 137 156 194 91 36 46 215 136 52 13 97 179 39 223 112 54 67 225 76 5 212 224 124 60 152 133 187 12 196 48 57 217 70 15 160 243 188 104 244 228 35 200 68 213 125 115 74 227 47 174 56 157 238 220 43 37 72 166 64 248 189 122 235 176 150 192 90 117 236 146 108 197 222 121 77 237 171 26 116 210 134 221 195 86 175 2 202 208 132 109 246 30 201 65 58 87 206 9 234 82 18 75 138 144 119 203 168 111 42 73 190 24 164 148 92 95 232 45 239 16 211 123 85 241 51 102 79 78 141 38 142 193 230 159 207 209 55 249 41 61 107 34 101 21 81 247 106 40 23 219 153 19 180 113 216 167 242 29 62 114 231 6 229 32 130 17 8 71 151 173 191 169 163 131 240 25 3 199 31 147 84 177 162 143 110 22 14 96 226 126 218 83 186 10 149 20 198 11 59 93 89 28 145 7 99 183 118 49 182 4 63 53 120 172 129 66 98 204 140 27 88 105 139 94 154 165 170 > 26 1 -0.43 10 0.63 11 -0.3 12 0.09 13 0.14 14 0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 27 0.15 28 0.15 29 0.15 3 0.42 30 0.15 37 0.15 38 0.15 39 0.15 40 0.15 41 0.15 5 0.14 7 -0.29 8 -0.29 9 -0.28 > 7 > 4 1 11 hydrophobe 1 2 acceptor 3 9 13 14 hydrophobe 6 12 15 16 17 18 19 rings > 19 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00007A7900000001 > 49.8969 > 20.297 > 10411042 1 17544195338524899195 11796584 16 11455889126866431021 12390115 104 18341061722494869393 12403259 415 17987799756107652344 12516196 113 7925912573793983132 12596602 18 16009033938001665984 12730499 353 18341905064744862075 12788726 201 17101458255822654450 12916748 109 18334298707897105392 13464514 151 18338522936934047106 13544653 18 8862946095531345436 13740256 8 9295287248669465296 14123255 52 18411134740382034397 14251751 93 18340482365333302036 14713325 29 18267305519824501242 15163728 17 18337692865921755916 167882 2 18343025463400284342 17834072 32 18409729573317646392 20374829 77 11095884852236022229 20645477 56 18128538356912205376 20645477 70 17489321780505562684 21250096 35 9007062361406979524 21524375 3 18336547208943623290 21756936 100 18189046654999842674 23114952 82 18056482755375196927 23227448 37 18339360867894629365 23557571 272 18188506764684044579 23559900 14 18052816945027767583 2838139 119 18410847755231548900 2916195 48 18340763853527756664 314194 84 8358250445498097696 38570 142 16299820683752766140 474 4 17822296785837697861 5104073 3 18042692702594878441 56616090 163 18412833464393366863 59682541 35 18188782755483235121 59755656 215 18339930316333899876 6138700 20 18266746788541632726 6327066 14 18409160030405082653 633830 44 18333724711346145642 7364860 26 18269273460985917831 77188 2 17397534312942467546 7808743 9 18409162238139195681 9981440 41 18260830418660125275 > 379.27 11.48 2.98 1.01 5.12 1.09 -0.1 -10.57 0.62 0.48 0.4 0.47 0.56 0.83 > 772.056 > 220 > 2 5 10 $$$$