78172774 -OEChem-03252300163D 76 81 0 1 0 0 0 0 0999 V2000 -0.6097 -0.0928 0.7126 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0142 0.4282 -0.6672 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3921 -1.5716 -2.5386 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6208 0.9380 0.0984 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4186 1.8694 -1.3550 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6150 -1.6524 1.2701 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5698 -0.3053 -2.2285 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7611 -0.1174 2.5835 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1624 1.5232 1.3695 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4551 -0.1523 -1.3229 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2583 4.9891 -0.1475 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5272 -0.0287 2.6600 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3671 -1.1328 -2.0078 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5243 4.1725 1.2090 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1660 -2.7829 -1.1707 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6909 -4.5468 0.3633 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0140 -2.3236 0.6848 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1399 -0.6919 -0.9189 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1685 -0.3519 -2.0561 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4116 -1.0478 0.3975 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9582 0.5691 -1.5898 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5964 0.0343 -0.3067 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3391 -1.0976 1.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2064 0.4159 -1.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8910 0.4328 0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0882 1.3713 -0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2355 0.9205 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7064 -0.9941 1.7384 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5997 -0.5070 0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8685 -1.4324 0.9487 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4980 -0.1017 -0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5787 0.4537 1.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7597 2.7302 -0.6988 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0473 1.8924 0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7161 -0.9911 -0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2331 -2.7828 1.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5811 3.6675 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8733 -0.0598 1.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7926 -0.6153 -0.8854 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7232 3.2504 0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4802 -0.5943 0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0821 -2.3384 -0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3410 -3.2320 0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8342 -1.1304 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0409 -0.2867 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3144 -0.8486 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8951 1.0645 -0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4424 -0.0591 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0230 1.8540 -0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2966 1.2923 -0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7435 -1.5666 -1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7097 0.1221 -2.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0610 -2.0318 0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7239 0.6690 -2.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0137 -0.9666 -0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8912 -1.7294 2.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4378 -0.0930 2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3366 -2.1128 -2.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0404 2.1865 -2.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9688 -0.1104 -1.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1046 0.8705 2.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8717 3.0517 -1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6591 -3.4764 1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1592 0.5712 1.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9821 0.6780 -1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4363 5.0893 -0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4021 -0.4417 2.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7413 -1.0602 -2.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1445 5.0558 1.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2656 -3.7373 -1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0644 -5.0138 0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4559 -1.8982 0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9218 1.5392 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4342 -0.4962 0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9100 2.9063 -0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1747 1.9071 -0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 22 1 0 0 0 0 2 18 1 0 0 0 0 2 24 1 0 0 0 0 3 19 1 0 0 0 0 3 58 1 0 0 0 0 4 22 1 0 0 0 0 4 25 1 0 0 0 0 5 21 1 0 0 0 0 5 59 1 0 0 0 0 6 23 1 0 0 0 0 6 28 1 0 0 0 0 7 24 2 0 0 0 0 8 28 2 0 0 0 0 9 34 1 0 0 0 0 9 64 1 0 0 0 0 10 35 1 0 0 0 0 10 65 1 0 0 0 0 11 37 1 0 0 0 0 11 66 1 0 0 0 0 12 38 1 0 0 0 0 12 67 1 0 0 0 0 13 39 1 0 0 0 0 13 68 1 0 0 0 0 14 40 1 0 0 0 0 14 69 1 0 0 0 0 15 42 1 0 0 0 0 15 70 1 0 0 0 0 16 43 1 0 0 0 0 16 71 1 0 0 0 0 17 44 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 51 1 0 0 0 0 19 21 1 0 0 0 0 19 52 1 0 0 0 0 20 23 1 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 26 1 0 0 0 0 25 31 2 0 0 0 0 25 32 1 0 0 0 0 26 27 1 0 0 0 0 26 33 2 0 0 0 0 27 29 1 0 0 0 0 27 34 2 0 0 0 0 28 30 1 0 0 0 0 29 30 1 0 0 0 0 29 35 2 0 0 0 0 30 36 2 0 0 0 0 31 39 1 0 0 0 0 31 60 1 0 0 0 0 32 38 2 0 0 0 0 32 61 1 0 0 0 0 33 37 1 0 0 0 0 33 62 1 0 0 0 0 34 40 1 0 0 0 0 35 42 1 0 0 0 0 36 43 1 0 0 0 0 36 63 1 0 0 0 0 37 40 2 0 0 0 0 38 41 1 0 0 0 0 39 41 2 0 0 0 0 41 44 1 0 0 0 0 42 43 2 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 46 48 1 0 0 0 0 46 72 1 0 0 0 0 47 49 2 0 0 0 0 47 73 1 0 0 0 0 48 50 2 0 0 0 0 48 74 1 0 0 0 0 49 50 1 0 0 0 0 49 75 1 0 0 0 0 50 76 1 0 0 0 0 M END > 78172774 > 1 > 1 51 149 213 164 232 280 190 122 33 90 27 290 42 72 266 358 360 92 322 366 306 73 71 271 19 361 133 175 84 200 303 248 244 112 184 221 264 293 267 102 198 298 309 83 29 123 144 2 224 186 136 316 49 181 357 140 282 174 191 97 69 45 203 331 310 215 21 202 261 76 161 58 354 75 268 68 4 228 20 44 317 348 287 113 193 208 24 185 206 88 367 279 85 166 188 146 308 230 246 150 274 93 16 315 220 362 118 260 77 311 336 319 327 131 313 227 356 199 239 26 70 100 78 182 81 120 165 233 172 162 53 31 153 196 259 286 332 212 60 223 278 326 241 46 347 314 234 325 163 63 62 238 252 285 296 66 216 52 333 211 147 235 158 210 291 318 355 171 368 307 254 105 365 154 178 217 247 106 104 151 148 127 304 187 369 5 80 295 176 189 250 209 275 114 195 364 273 256 10 351 343 25 253 269 249 139 345 284 43 155 115 156 297 74 152 294 262 194 207 103 99 134 236 226 321 36 214 101 363 23 65 79 288 38 128 323 283 192 277 141 125 18 340 87 95 352 107 346 67 32 96 205 138 179 82 201 350 301 170 160 324 173 359 35 61 270 121 243 251 257 276 108 86 265 218 344 9 145 242 137 157 34 13 89 219 143 119 111 225 48 6 339 320 180 50 41 54 124 341 57 109 183 258 135 47 94 289 30 353 349 237 222 167 98 338 64 231 197 229 204 110 245 91 40 177 342 7 117 116 305 28 312 292 3 37 12 330 129 22 281 39 168 126 56 255 334 272 299 59 335 240 329 159 132 55 300 328 130 142 17 337 302 169 8 263 15 14 11 > 67 1 -0.56 10 -0.53 11 -0.53 12 -0.53 13 -0.53 14 -0.53 15 -0.53 16 -0.53 17 -0.57 18 0.28 19 0.28 2 -0.43 20 0.28 21 0.28 22 0.56 23 0.28 24 0.63 25 0.08 26 0.09 28 0.63 3 -0.68 30 0.09 31 -0.15 32 -0.15 33 -0.15 34 0.08 35 0.08 36 -0.15 37 0.08 38 0.08 39 0.08 4 -0.36 40 0.08 41 0.09 42 0.08 43 0.08 44 0.4 45 0.09 46 -0.15 47 -0.15 48 -0.15 49 -0.15 5 -0.68 50 -0.15 58 0.4 59 0.4 6 -0.43 60 0.15 61 0.15 62 0.15 63 0.15 64 0.45 65 0.45 66 0.45 67 0.45 68 0.45 69 0.45 7 -0.57 70 0.45 71 0.45 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 8 -0.57 9 -0.53 > 5.4 > 22 1 1 acceptor 1 10 donor 1 11 donor 1 12 donor 1 13 donor 1 14 donor 1 15 donor 1 16 donor 1 17 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 7 acceptor 1 8 acceptor 1 9 donor 6 1 18 19 20 21 22 rings 6 25 31 32 38 39 41 rings 6 26 27 33 34 37 40 rings 6 29 30 35 36 42 43 rings 6 45 46 47 48 49 50 rings > 50 > 0 > 5 > 0 > 0 > 0 > 1 > 998 > 04A8D26600000001 > 188.6226 > 111.736 > 11103572 95 18333450967658675779 11607047 141 18341895160914287678 11966995 178 18260829289146711168 12013929 2 18188210906014658471 12089408 11 18202562896238657031 12522641 24 18334574642207625424 12664476 115 17603585218490321428 13617811 41 16917072165672938993 13811026 1 17894632557034774097 14400156 188 18338238142760877070 14747281 78 15913042179819920010 15065858 18 18408320009160925259 15131766 46 18055907951392004244 15554971 5 17489596641180156433 15840311 113 18409167727112661757 21792934 111 18186236234628907341 21987483 16 18268153239585237115 3918712 181 17346595326781103425 4516262 110 18267867358288968580 4625314 4 18410012144149204259 9962374 69 18408879651172500918 > 929.2 35.74 3.74 1.8 91.42 2.21 0.03 -2.23 -3.01 -12.47 -0.54 -0.6 -0.34 1.09 > 2079.222 > 483.1 > 2 5 10 $$$$