46883510 -OEChem-04192407273D 56 59 0 1 0 0 0 0 0999 V2000 -2.0087 2.7302 -1.3063 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5180 1.2502 -0.3590 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7059 2.1314 0.8860 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1177 -1.3197 -0.2269 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9827 -1.1029 0.3533 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7742 -1.2604 -0.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0403 0.4084 0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3040 -0.3042 -2.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2843 1.1400 -1.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5327 -1.6299 0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7397 -1.9123 1.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3860 2.0826 -0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0209 -2.1957 -0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7334 -1.5397 1.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7099 -2.6715 -0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4223 -2.0153 1.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0893 -2.5813 0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5173 2.9306 1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7361 2.1688 0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4295 2.4320 -0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2073 1.1980 1.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5941 1.7244 -0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3720 0.4905 1.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0654 0.7538 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2735 0.0194 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4819 0.6749 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6024 -0.0937 -0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2290 -2.0339 -0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4821 -1.4746 -0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7516 -2.2959 -1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8355 -1.0426 -0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5433 0.6002 1.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0840 0.7164 0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3105 -0.5565 -2.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9827 -0.3860 -2.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8750 1.7879 -2.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3027 1.4890 -1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7947 -1.6177 1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3261 -1.7624 2.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7069 -2.9870 1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6029 -2.3506 -1.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1041 -1.1011 2.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9882 1.5532 1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3146 -3.1240 -1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1993 -1.9476 2.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1095 -2.9533 0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5085 3.2394 2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5847 3.8453 0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 3.1836 -1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6762 0.9861 2.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1163 1.9406 -1.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7255 -0.2603 2.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5734 1.7524 -0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5680 0.3822 -0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0818 -3.1062 -0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3421 -2.0934 -0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 12 1 0 0 0 0 3 18 1 0 0 0 0 3 43 1 0 0 0 0 4 25 1 0 0 0 0 4 28 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 14 16 2 0 0 0 0 14 42 1 0 0 0 0 15 17 2 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 21 23 2 0 0 0 0 21 50 1 0 0 0 0 22 24 2 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 29 2 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 46883510 > 0.8 > 1 158 127 23 181 244 346 312 45 385 66 28 116 203 178 114 133 368 372 206 275 35 12 22 252 217 300 317 27 215 150 389 21 156 333 62 224 90 51 221 144 354 140 109 87 53 154 155 55 94 81 153 141 165 201 350 19 3 373 302 48 355 196 204 332 263 386 83 334 172 57 324 233 352 160 338 388 255 74 112 167 205 348 292 335 208 194 247 185 383 325 84 283 107 322 179 345 374 340 8 279 391 29 358 180 277 187 135 234 188 75 69 381 258 113 68 218 288 226 159 10 298 18 329 61 297 152 246 157 15 103 336 24 367 356 13 110 376 20 285 118 212 145 197 351 349 131 132 2 256 222 104 361 327 96 124 102 362 73 40 369 249 316 151 108 101 128 89 139 378 26 318 34 25 307 31 169 177 210 363 5 37 143 63 245 353 231 228 95 375 176 390 50 60 242 295 311 269 239 44 182 122 214 14 308 230 310 161 200 123 162 168 235 287 232 266 77 303 342 120 86 271 39 229 119 207 193 130 115 170 33 320 189 142 65 273 92 262 58 213 341 216 183 337 202 4 296 321 305 148 59 76 163 88 309 225 100 371 282 219 195 278 16 387 105 184 209 248 67 117 250 364 164 85 240 382 359 343 260 238 347 36 175 284 174 70 223 274 173 79 171 299 319 91 98 192 315 166 146 314 6 134 80 323 97 253 11 301 49 265 227 289 220 365 339 281 328 7 186 241 82 43 270 129 276 243 64 290 125 326 304 198 306 384 41 380 121 286 344 379 293 366 38 357 257 259 251 56 47 313 137 199 190 9 30 377 370 264 52 126 106 136 32 99 93 268 72 261 291 280 254 267 42 211 191 149 236 111 54 78 330 147 46 294 138 272 331 71 237 17 360 > 39 1 -0.57 10 -0.14 12 0.69 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.44 19 -0.14 2 -0.66 20 -0.15 21 -0.15 22 -0.15 23 -0.15 25 0.31 26 -0.15 27 -0.15 28 0.16 29 -0.15 3 -0.73 4 -0.62 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 49 0.15 5 0.14 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 7 0.3 9 0.3 > 7.2 > 7 1 1 acceptor 1 3 donor 1 4 acceptor 6 10 13 14 15 16 17 rings 6 19 20 21 22 23 24 rings 6 2 5 6 7 8 9 rings 6 4 25 26 27 28 29 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02CB62B600000001 > 85.4965 > 35.523 > 10693767 8 17626925811056991863 12422481 6 18123501352094834883 12467345 10 18113907095536166852 12788726 201 18410854331258651856 13103583 49 16558755632547828849 13402501 40 18341897380905782398 13941206 138 17895196554406899898 14251740 79 18336268963819405016 14251751 93 18259983738840390180 14251757 17 18340488846597473510 14251757 5 18334018323884325002 14931854 50 18336252454038758319 14950920 106 15625932192324894489 15163728 17 16300608874475247957 15183329 4 18333731300021065746 17349148 13 16845300466101257538 17492 54 18189036639204809781 17627616 140 17899132715919223698 19958102 18 18333731287130726822 20737093 15 14306672579404742454 20775438 99 17050443110974670767 221357 26 18410290345611735995 22393880 68 18040426681506483660 23559900 14 18341325691174514144 3383291 50 18409728499602677418 46194498 28 17751648877533958052 50150288 127 14174473313357971804 508706 21 18335133164176274127 6431902 208 18342177752307902710 6437827 68 18410296895837542334 9862886 166 18410293601829864548 > 575.99 13.07 3.55 1.56 15.61 0.59 0 -5.01 -4.37 -0.97 0.11 -1.51 0.02 1.17 > 1244.188 > 312.9 > 2 5 10 $$$$