4107 -OEChem-04182418403D 32 32 0 1 0 0 0 0 0999 V2000 0.8874 -0.1709 -0.7491 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6689 -0.9312 -1.5925 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8435 -0.3665 0.1091 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8936 -1.9851 -0.1072 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2135 1.4180 0.5973 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0376 -0.7256 0.4841 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4728 -0.2816 -0.3344 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2561 0.6260 -0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7284 0.5128 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0908 0.2598 -0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1138 -0.6447 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3452 1.6358 -0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3586 -0.1848 0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5899 2.0956 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5965 1.1854 0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0425 0.2176 0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3874 -2.6604 1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3046 -1.0736 0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1361 1.1699 0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3945 1.3380 -1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9350 1.2415 -0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5926 1.0402 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5986 2.3797 -0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8539 -1.4213 -1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1478 -0.8881 0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7777 3.1625 0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5661 1.5434 0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4104 -2.2588 1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0837 -2.5815 1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2661 -3.7179 0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8463 -1.7088 0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9948 -0.4685 0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 7 1 0 0 0 0 2 24 1 0 0 0 0 3 9 1 0 0 0 0 3 16 1 0 0 0 0 4 11 1 0 0 0 0 4 17 1 0 0 0 0 5 16 2 0 0 0 0 6 16 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 12 23 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 14 15 2 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 M END > 4107 > 0.8 > 1 365 50 302 193 204 366 347 24 85 230 152 146 119 110 343 160 352 326 138 278 94 18 308 151 295 314 186 236 271 280 276 319 289 196 261 182 379 386 300 87 296 303 70 199 137 171 212 69 17 238 161 29 4 340 369 159 114 208 363 11 272 6 55 245 37 232 297 265 140 292 279 353 249 154 227 240 26 205 385 370 214 364 116 21 99 157 202 274 336 118 316 156 144 128 282 242 324 121 291 34 269 25 3 93 284 219 31 131 124 97 266 139 108 327 362 391 371 264 79 389 275 332 184 53 283 117 47 375 49 226 358 48 367 361 209 195 317 323 98 224 181 377 189 57 129 342 122 134 306 88 258 175 211 281 147 359 46 28 60 126 337 311 10 73 206 80 150 67 200 194 267 287 148 263 190 268 61 339 257 355 65 51 183 349 338 259 20 62 185 390 16 166 262 132 191 125 30 376 92 304 120 213 329 241 153 155 105 123 163 89 243 368 255 109 43 100 334 346 233 360 357 12 38 207 23 218 231 178 39 2 106 33 273 32 384 239 40 143 177 101 162 102 74 246 142 313 305 290 373 111 380 149 250 234 82 7 383 83 112 221 91 167 220 158 285 372 298 95 103 165 253 378 35 354 174 90 387 173 56 5 247 254 41 318 312 192 8 168 341 66 176 42 54 335 180 322 237 141 14 248 58 348 286 96 244 75 217 225 256 307 198 294 344 68 113 71 9 52 188 130 84 210 351 115 86 44 77 13 27 270 229 251 172 310 104 215 135 36 72 277 260 81 293 331 76 63 127 164 223 228 197 170 309 15 388 382 299 133 330 288 315 325 252 78 59 169 201 107 301 321 136 374 333 187 381 64 222 356 145 235 328 19 350 22 345 320 203 179 45 216 > 24 1 -0.36 10 0.08 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.78 17 0.28 2 -0.68 23 0.15 24 0.4 25 0.15 26 0.15 27 0.15 3 -0.43 31 0.37 32 0.37 4 -0.36 5 -0.57 6 -0.8 7 0.28 8 0.28 9 0.28 > 7 > 7 1 1 acceptor 1 2 acceptor 1 2 donor 1 4 acceptor 1 5 acceptor 1 6 donor 6 10 11 12 13 14 15 rings > 17 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0000100B00000001 > 56.292 > 35.531 > 10354089 29 18342740736552672280 10912923 1 18060418015371461587 11089746 13 17561073735363854072 114674 6 17822856364363845962 12107183 9 17763467218978462905 12236239 1 18060700597705877589 12251169 10 18342455945776650972 12507560 40 18261951856243601037 12596602 18 18273501178206068139 12670546 56 18409448051533872561 12892183 10 18408047303753156549 13167823 11 18413107269159931951 13533116 47 18334861572025150931 13675066 3 18040718056730419237 13785724 45 17551803520839031055 14252887 29 17749107768580685424 17834072 33 18341330071929742659 1813 80 16515689926988451767 18222031 100 15574716923987404079 19050596 39 18341887537009382612 20432913 95 17968101906474679131 20645477 70 18412829057809655798 21065199 12 18334295336342529133 212847 35 17704072893135442761 22224240 67 18262793086213722480 23048698 100 18201725041447841168 23402539 116 17418087720286968181 23557571 272 16226038955664138822 239999 70 18342184353825903414 33824 294 18333448738227536850 3421961 26 18263923233585193186 42 15 18260831483964734941 42630746 31 18408322189807111938 4340502 62 18335424599108629019 474 4 18336827610384647464 5104073 3 18340480183421500266 5374978 207 18412826888814299929 633830 44 18270679913142540996 8272917 22 18411984654781368262 9999458 23 18334577971429707156 > 315.52 12.24 2.03 0.9 17.54 0.82 -0.14 -1.83 3.57 -2.51 0.47 0.15 0.19 -0.37 > 640.835 > 183.3 > 2 5 10 $$$$