17402279 -OEChem-03292406513D 58 61 0 1 0 0 0 0 0999 V2000 0.5824 -3.1159 -0.5293 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7293 -2.1018 0.7815 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7933 -0.8968 -1.2401 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0056 -0.9989 -1.6341 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7564 -1.0081 1.3365 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9063 3.4452 0.2682 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2361 -0.8446 -1.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1058 0.2491 -1.7291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3831 -2.0402 -1.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1533 -3.2954 -0.8875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6137 -0.3803 0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1048 -2.0703 -0.9527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2809 0.1656 -1.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6229 -3.2794 0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3429 0.2529 1.7285 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1054 -0.2968 0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7653 1.4515 -2.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5066 -2.0877 0.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9849 1.2789 -2.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3955 1.4040 1.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0533 2.5531 -2.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 2.4674 -2.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8114 0.1992 3.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -1.4062 1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7842 0.8897 0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1839 1.5018 2.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1850 -1.3292 1.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1632 0.9665 0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7072 2.3927 0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8636 -0.1430 0.9683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3331 2.5702 1.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7370 3.5067 0.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7280 -0.2628 -1.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6272 -1.8623 -1.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5490 -4.1838 -1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0199 -3.3339 -1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1677 0.6009 0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1766 -1.0542 1.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7644 -3.2993 1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2029 -4.1865 0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2391 0.3954 1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8331 1.5839 -1.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7505 -1.1170 1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0611 1.2218 -2.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5741 3.4793 -2.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8780 3.3233 -3.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9878 -0.0249 3.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2553 1.1528 3.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5664 -0.5829 3.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2884 -2.3364 1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2494 1.7598 -0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8840 0.7529 2.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7306 -2.1932 1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6919 1.8900 0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6415 2.3781 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9374 -0.0831 1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6178 2.6648 2.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1085 4.3575 0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 18 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 4 9 2 0 0 0 0 4 13 1 0 0 0 0 5 15 1 0 0 0 0 5 18 1 0 0 0 0 5 43 1 0 0 0 0 6 29 1 0 0 0 0 6 32 2 0 0 0 0 7 11 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 13 1 0 0 0 0 8 17 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 16 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 13 19 2 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 20 1 0 0 0 0 15 23 1 0 0 0 0 15 41 1 0 0 0 0 16 24 2 0 0 0 0 16 25 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 20 26 1 0 0 0 0 20 29 2 0 0 0 0 21 22 2 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 27 1 0 0 0 0 24 50 1 0 0 0 0 25 28 2 0 0 0 0 25 51 1 0 0 0 0 26 31 2 0 0 0 0 26 52 1 0 0 0 0 27 30 2 0 0 0 0 27 53 1 0 0 0 0 28 30 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > 17402279 > 1.2 > 3 66 199 311 163 13 81 160 241 201 35 206 224 36 215 356 5 262 177 155 130 57 178 340 204 322 239 107 157 1 61 302 227 324 110 217 164 74 223 342 88 305 103 19 161 149 245 185 2 264 321 337 228 171 214 256 193 190 132 111 181 47 119 336 124 334 39 346 15 82 175 96 291 128 242 121 70 284 194 295 294 249 126 179 320 91 14 71 251 207 144 244 142 296 351 333 196 106 102 125 198 240 353 29 335 200 52 58 277 165 319 109 230 69 7 208 116 94 301 216 146 318 166 260 150 33 269 143 225 257 176 189 48 123 258 133 112 114 341 310 53 313 22 328 285 115 40 212 186 80 162 184 282 247 255 68 34 67 314 122 299 76 97 16 329 113 281 63 98 51 205 73 290 211 209 172 54 60 120 288 72 232 152 46 154 352 349 62 141 101 347 220 50 273 86 168 344 6 229 8 169 267 92 43 170 44 191 108 237 28 331 65 358 306 250 84 303 192 93 231 266 183 167 174 327 309 293 129 139 222 307 274 338 348 339 271 4 56 270 202 117 32 275 87 17 219 104 64 343 325 283 261 326 99 213 233 153 145 173 100 286 59 317 316 248 12 272 279 300 83 246 280 140 78 263 234 330 30 20 151 188 187 55 90 135 253 236 238 27 38 158 197 289 210 10 259 79 49 9 304 276 180 118 156 218 41 31 24 26 287 75 268 312 147 354 42 243 11 148 137 323 131 345 195 357 18 221 136 45 105 332 77 252 85 298 182 95 254 138 308 127 89 203 355 134 25 297 37 292 315 350 265 226 21 23 235 159 278 > 45 1 -0.57 10 0.06 11 0.14 12 0.63 13 0.18 14 0.06 15 0.44 16 -0.14 17 -0.15 18 0.57 19 -0.15 2 -0.57 20 -0.14 21 -0.15 22 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.16 3 -0.48 30 -0.15 31 -0.15 32 0.16 4 -0.63 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.62 7 0.3 8 0.12 9 0.39 > 9 > 9 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 6 16 24 25 27 28 30 rings 6 3 4 8 9 12 13 rings 6 6 20 26 29 31 32 rings 6 8 13 17 19 21 22 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 010989A700000003 > 81.2047 > 45.703 > 10674148 151 13118271603635933079 11582403 64 15869944364183587908 12156800 1 17556615288500787084 12166972 35 18049430737240991671 12373685 5 9511189509160157724 12422481 6 18336274457346496102 12655364 131 17405122055939864890 13383661 66 15141259736145133744 13583140 156 17750788858062890560 13994607 96 17846490401098811828 14856354 85 18201442540781542870 15274700 34 18042994037732961521 15513586 35 17702088378449514776 17492 54 16269932486822824537 18336668 15 18265616661695445483 20764821 26 16198999843840720488 20905425 154 16262963026601424645 21756936 100 17489866017059861962 22121540 332 15480462333051703888 23419403 2 18123169458792383095 3027735 51 13334731310950346608 3459 110 18334012766370528768 35225 105 18117537558086640953 392239 28 18201445791279994899 460360 51 18263922130195290526 469060 322 18040715896161435282 484985 159 18339909459725160398 513202 73 17822568309845124122 56638632 33 17755590686912926859 57527573 199 14531894620626639838 7288768 16 18054785087852316884 > 626.88 10.47 4.13 2.88 23.96 0.01 0.35 3.52 -7.46 -4.1 0.38 -2.67 -1.66 -0.34 > 1353.317 > 339.9 > 2 5 10 $$$$