5781107 -OEChem-04182422223D 48 51 0 1 0 0 0 0 0999 V2000 1.5015 -2.3879 -0.1535 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7213 -1.5993 2.2101 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9146 -1.1902 -0.0986 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8444 0.0055 0.5292 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1544 -2.9845 -0.6401 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9023 -3.4411 -0.6291 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5246 -0.3308 -0.3354 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1765 0.9389 -0.4064 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9528 1.0522 -1.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4407 1.3186 -1.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0420 0.2701 -0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2855 0.2027 0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9516 2.3029 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1759 -0.9237 1.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1322 3.2141 -0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6982 -1.0990 1.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2322 -2.3733 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2656 -0.8660 -0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3714 0.5444 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1995 -1.6667 -0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7518 0.8093 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6615 -1.2976 -0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4528 1.5253 0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2353 2.0821 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9395 2.8090 0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3170 3.0850 0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1999 0.5412 -0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8578 0.0933 -2.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5256 1.7997 -2.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9571 1.2936 -2.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5924 2.3207 -1.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0055 -0.7105 -1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0971 0.4987 -0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4154 1.1327 1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7019 -0.6029 1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4140 2.1609 1.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8975 2.7929 0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7031 3.5717 -1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2239 2.7194 -0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8240 4.1010 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2455 -1.4459 2.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1945 -0.1629 0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9652 -3.5486 -0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9061 -2.3342 -0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3889 1.3269 0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2964 2.3016 0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2462 3.6065 0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6707 4.0923 0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 14 2 0 0 0 0 3 17 1 0 0 0 0 3 20 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 5 43 1 0 0 0 0 6 17 2 0 0 0 0 7 21 1 0 0 0 0 7 22 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 23 2 0 0 0 0 21 24 2 0 0 0 0 22 44 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > 5781107 > 0.8 > 3 350 16 159 360 29 233 102 332 179 324 301 75 361 19 166 127 4 140 220 23 15 85 202 283 34 319 273 167 263 265 358 8 206 200 287 275 175 21 49 117 317 72 44 67 2 41 262 6 186 156 270 313 1 181 74 82 253 24 64 219 40 46 344 312 207 346 295 136 272 185 66 59 54 260 143 51 176 30 109 114 249 93 286 190 298 25 12 122 124 357 178 257 205 63 56 187 289 318 351 209 221 158 337 128 349 53 9 96 7 22 213 5 163 338 70 269 208 214 224 306 87 196 218 296 192 14 177 362 281 32 83 348 309 137 354 36 17 11 184 108 68 237 307 73 130 326 155 266 76 50 35 211 62 335 330 31 254 147 195 352 322 268 42 79 230 278 353 119 347 212 229 10 308 99 26 78 234 329 133 171 194 129 240 52 172 131 168 315 193 327 94 356 274 169 227 204 71 134 151 339 235 47 316 81 232 216 304 150 126 261 112 80 120 247 305 290 231 252 250 226 320 61 160 20 293 121 331 203 342 259 267 174 103 217 113 60 277 164 45 43 279 90 288 144 39 282 173 321 106 104 197 258 276 271 100 110 242 116 299 222 123 92 302 188 311 183 355 314 300 264 125 88 77 297 246 215 334 285 28 199 225 170 65 244 138 291 98 111 341 84 48 201 13 89 333 245 292 359 336 241 340 255 115 345 239 86 149 363 18 58 180 142 161 248 198 69 154 251 135 323 294 118 141 182 243 91 37 148 152 284 101 146 162 223 97 236 27 325 310 210 280 145 132 33 55 38 256 303 189 107 228 157 139 343 165 238 105 95 328 57 153 191 > 27 1 -0.37 12 0.3 14 0.57 16 0.29 17 0.74 18 -0.01 19 0.03 2 -0.57 20 0.18 21 0.18 22 0.38 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.23 4 -0.66 43 0.4 44 0.06 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.46 6 -0.49 7 -0.63 8 0.3 > 6.6 > 8 1 15 hydrophobe 1 2 acceptor 1 5 donor 1 7 acceptor 5 3 5 6 17 20 rings 5 7 18 19 21 22 rings 6 19 21 23 24 25 26 rings 6 4 8 9 10 11 12 rings > 26 > 0 > 1 > 1 > 0 > 0 > 1 > 3 > 0058367300000003 > 67.2213 > 40.694 > 10615611 76 18041010556481977540 10670039 82 18413390934063171828 11513181 2 18059857203842737087 12107183 9 18192702346394968314 12390115 104 18059863818524466659 12596602 18 17603865598672774635 12978246 48 18410854348085398065 13177829 73 18410292523787642630 13583140 156 17676207987459561155 14117953 113 17978221669462628645 14739800 52 18268694177936437304 14767858 380 18270943710376512543 14840074 17 17749117694181834340 15001296 14 18263921214539120305 15163728 17 18270691861372403231 15183329 4 18341623603328280374 15297060 5 18060145288525747744 15575132 122 18334856096047350053 1601671 61 18410854344069680544 16991971 28 17913481626910705999 20511986 3 18186789288671697248 20715895 44 17978218362886572993 21864079 5 18339639057020989134 23366157 5 18049161064839756283 23559900 14 17913769410413223231 245318 6 17968675915494472429 338550 245 18409733928430192076 38570 142 17822590369044770934 437795 70 18198085654366595068 474 4 17894910741423328074 5895379 119 18341612663882916912 6328613 192 18262244443002515028 6371009 1 18339625807300030293 6608658 132 18270950341331400263 6700243 42 17482583036236428006 7064713 232 18269263586898263601 7808743 9 18412544318594561426 9981440 41 18409454665789303315 > 507.25 13.97 3.95 1.24 2.39 0.02 0.19 6.64 -1.08 -2.46 -0.26 1.83 -0.1 -2.54 > 1079.368 > 285.6 > 2 5 10 $$$$