174863 -OEChem-05062416553D 52 55 0 1 0 0 0 0 0999 V2000 -1.2363 1.2871 1.1660 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5788 2.3987 -1.9462 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0130 -1.0939 0.1779 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8986 -3.7292 0.6674 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8288 3.4578 1.8256 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8325 -0.6627 1.5285 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5235 0.5995 -0.2594 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3705 0.6178 0.5818 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8707 1.6270 -0.4513 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9966 -0.7504 -0.0156 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2555 1.3397 -1.0378 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2496 -1.5697 -0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2841 0.0401 -1.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 -1.6378 0.9079 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2960 -1.2365 -1.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6698 2.8664 0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1097 -2.8103 0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4821 2.6302 1.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8071 -2.7792 1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2020 -1.3020 1.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5489 -2.0501 -1.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3658 4.0015 0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3259 -0.7761 0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0445 -0.5874 -0.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5079 -0.2705 -0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9112 1.0524 -0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4286 -1.3069 -0.6757 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2658 1.3456 -0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7832 -1.0136 -0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2019 0.3127 -0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1046 0.4769 1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1477 1.6985 -1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4316 -0.6287 -0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0258 1.3281 -0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4415 0.0161 -2.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1684 0.0656 -2.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4297 -3.5785 1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6277 -2.1310 1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2174 -0.4187 1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4283 -1.4346 -1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6203 -2.9304 -0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6188 -2.3892 -2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9028 2.4127 -2.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2530 4.1759 -0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0719 4.7937 1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5527 0.2229 -1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9335 -1.5033 -1.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1898 1.8638 -0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1124 -2.3431 -0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5789 2.3830 -0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5075 -1.8226 -0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6322 1.5644 -0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 18 1 0 0 0 0 2 11 1 0 0 0 0 2 43 1 0 0 0 0 3 20 1 0 0 0 0 3 23 1 0 0 0 0 4 17 2 0 0 0 0 5 18 2 0 0 0 0 6 23 2 0 0 0 0 7 30 1 0 0 0 0 7 52 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 22 2 0 0 0 0 17 19 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 27 29 2 0 0 0 0 27 49 1 0 0 0 0 28 30 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 M END > 174863 > 0.8 > 1 191 272 204 173 138 195 213 122 75 133 80 242 161 82 264 120 108 172 29 224 41 39 186 159 177 22 262 61 62 21 256 145 136 162 67 4 147 131 60 66 198 55 9 194 114 87 109 277 121 54 27 151 209 52 46 267 56 216 19 182 236 30 126 16 174 205 86 266 259 233 58 13 36 211 111 57 35 98 25 253 132 89 127 2 20 11 48 84 244 238 226 101 220 219 90 85 49 273 5 178 170 183 28 38 250 206 15 31 92 155 110 229 76 265 72 139 74 8 275 269 230 218 116 200 7 168 107 208 100 278 258 106 125 69 166 157 240 268 137 71 117 187 96 3 99 214 44 94 81 246 271 18 215 26 47 243 201 24 185 152 113 45 32 91 169 261 53 171 50 146 144 6 276 141 97 227 17 202 103 197 134 149 190 93 73 245 192 129 130 102 164 254 270 40 148 135 212 115 223 193 65 179 153 51 43 225 255 77 64 128 239 247 175 10 221 70 263 184 163 228 33 235 207 104 12 181 112 167 88 217 165 257 23 142 176 189 274 260 237 83 37 196 234 95 42 248 68 143 118 158 231 140 241 160 14 123 249 154 78 251 34 188 59 124 119 232 222 150 156 79 199 210 63 252 180 203 105 > 39 1 -0.43 10 0.28 11 0.28 12 -0.12 13 0.14 14 -0.28 15 -0.28 16 -0.12 17 0.54 18 0.71 19 -0.14 2 -0.68 20 0.42 21 0.14 22 -0.3 23 0.66 24 0.2 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.43 30 0.08 37 0.15 4 -0.57 43 0.4 44 0.15 45 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.45 6 -0.57 7 -0.53 8 0.28 9 0.14 > 5.6 > 10 1 2 acceptor 1 2 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 5 1 8 9 16 18 rings 5 10 12 14 17 19 rings 6 25 26 27 28 29 30 rings 7 8 9 10 11 12 13 15 rings > 30 > 4 > 0 > 0 > 0 > 0 > 1 > 34 > 0002AB0F00000001 > 70.9793 > 50.799 > 10076449 9 18041844030253794163 10291535 26 18412270514481831771 10595046 47 18412263918124500966 10670039 82 18409727361852308504 11315181 36 18041565836230599334 11387372 6 12750970947862488340 12107183 9 17973723568132005578 12107698 1 18342738554867457332 12166972 35 17750238182830420510 12655364 131 16806428259641558770 12788726 201 18410849950197292131 13690498 29 18341883139427212767 14251757 5 18410009949046356515 14790565 3 17982444898716864825 14931854 50 18263344985089639071 15064981 194 18189071887669287413 15183329 4 18040714737222281370 15289351 153 18342178926127288960 15324884 4 17770476927712816443 16994733 274 15937235726408653765 17844677 252 18337122254279395566 20775438 99 17047355725416447663 21236236 1 18411423899561444868 22122407 14 15430040967643557230 23559900 14 18341323474712673024 255183 451 17836921575448192943 283562 15 18261397775519446227 329604 57 18342463690119702020 354706 132 18336550417717561468 469060 322 17023769886776471899 497634 4 18187081758722208894 5171179 24 17917139628174024105 5283173 99 18334292085046745062 531348 171 18059294254026595238 563151 74 15430315772240625304 5969126 39 18201439215632550686 6299153 45 17750222626902356442 > 576.3 17.05 4.05 1.49 40.49 2 -0.05 -0.01 -7.74 -7.39 1.49 -1.46 0.25 0.05 > 1255.668 > 313 > 2 5 10 $$$$