68297398 -OEChem-05032420503D 79 84 0 1 0 0 0 0 0999 V2000 -2.2270 1.6831 -1.4831 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2109 -0.6090 1.9623 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8726 0.3930 0.7548 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0113 -1.9673 -0.1847 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5898 -2.6025 -2.7060 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3292 -1.1862 1.5257 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7562 -2.0667 -1.0656 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2861 2.6535 -1.3236 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1825 -0.4855 1.7402 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7914 2.8276 0.7869 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6060 -1.9046 1.4870 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6309 -2.2070 0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0455 -1.9186 1.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5097 -1.3808 0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8866 -1.5599 0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8045 -0.7497 1.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6195 -3.0996 0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1373 -0.7620 0.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7112 -1.9431 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9522 -3.1120 0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9752 -1.2878 1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0978 -2.0016 -0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3974 -2.1714 -1.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2748 -1.4575 0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4076 0.8797 -0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4858 -1.8992 -0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4946 2.3973 -0.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1305 3.0409 -0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9499 2.5868 -1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5210 -3.2149 -0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2101 2.4542 -0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6886 -1.6031 -3.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0258 -0.7393 2.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1537 1.6807 -1.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3763 3.4266 -0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2079 2.3861 -0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7838 1.6145 -1.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0064 3.3604 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3495 -3.3496 -0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5899 1.9817 -0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1580 2.6028 0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9435 1.6875 -0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1170 2.9404 1.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8721 2.0320 0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4664 2.6503 1.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4807 -2.6044 2.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3895 -3.2691 0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9596 -1.8149 -0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3863 0.1864 1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0381 -4.0166 0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3310 -4.0647 -0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7556 -0.9563 2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2608 -2.2110 -1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4206 0.4816 -0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8058 0.5561 -1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9434 2.7474 -1.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 2.7089 0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2388 4.1316 -0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7257 2.7299 0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5668 -3.0507 -0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9994 -3.5513 -1.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5191 -3.9732 0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5975 1.0188 -2.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9549 4.1658 0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5115 -0.9139 -3.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7474 -1.0507 -3.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8880 -2.1000 -4.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5240 -1.5222 3.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4616 0.1973 2.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9795 -0.5366 3.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2272 0.8675 -2.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5803 4.0313 0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3579 -3.3249 -1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4223 -3.5896 0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7719 -4.1205 -1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2676 1.2054 -1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8109 3.4224 2.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9246 1.8110 0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2026 2.9090 2.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 1 40 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 18 1 0 0 0 0 3 25 1 0 0 0 0 4 19 1 0 0 0 0 4 30 1 0 0 0 0 5 23 1 0 0 0 0 5 32 1 0 0 0 0 6 24 1 0 0 0 0 6 33 1 0 0 0 0 7 26 1 0 0 0 0 7 39 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 14 2 0 0 0 0 10 36 2 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 46 1 0 0 0 0 12 14 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 18 1 0 0 0 0 16 49 1 0 0 0 0 17 20 2 0 0 0 0 17 50 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 51 1 0 0 0 0 21 24 1 0 0 0 0 21 52 1 0 0 0 0 22 23 2 0 0 0 0 22 53 1 0 0 0 0 23 26 1 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 34 2 0 0 0 0 29 35 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 36 1 0 0 0 0 31 37 2 0 0 0 0 31 38 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 34 37 1 0 0 0 0 34 63 1 0 0 0 0 35 38 2 0 0 0 0 35 64 1 0 0 0 0 37 71 1 0 0 0 0 38 72 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 41 43 2 0 0 0 0 42 44 1 0 0 0 0 42 76 1 0 0 0 0 43 45 1 0 0 0 0 43 77 1 0 0 0 0 44 45 2 0 0 0 0 44 78 1 0 0 0 0 45 79 1 0 0 0 0 M END > 68297398 > 1.4 > 2 124 313 260 180 43 97 131 155 281 323 117 290 9 93 283 320 24 269 114 12 255 302 38 297 95 227 23 69 76 30 171 248 199 224 265 331 3 277 56 126 219 172 28 343 105 130 194 179 284 37 300 156 14 253 334 217 322 181 27 254 1 249 128 319 145 215 295 185 82 99 279 310 326 4 116 168 26 202 280 44 67 183 318 287 197 264 325 207 195 161 218 100 142 25 308 6 74 149 96 134 143 104 333 337 10 252 267 341 213 214 70 8 151 230 314 286 136 233 80 35 238 338 42 242 20 261 176 200 177 90 225 216 84 196 307 63 7 162 209 342 299 157 271 5 60 102 251 59 13 301 335 148 53 312 118 339 315 205 192 210 88 345 340 132 272 86 111 330 309 158 186 109 22 129 259 159 282 316 11 245 190 346 92 103 64 273 321 138 278 311 292 55 34 235 328 101 222 72 119 306 256 220 175 270 170 58 154 75 344 91 189 243 336 125 305 211 141 163 81 139 191 182 275 204 127 146 228 65 293 187 71 51 193 188 122 140 221 47 78 107 244 223 288 68 231 263 66 203 169 327 298 120 258 98 115 54 262 208 112 285 234 303 266 212 276 247 52 144 184 257 106 274 239 153 165 250 236 137 229 174 121 332 237 17 45 291 198 77 123 108 152 32 57 85 164 166 178 294 113 241 167 289 62 46 73 133 83 206 36 33 150 317 49 246 329 31 79 39 147 296 201 173 40 41 94 19 50 16 87 232 240 324 61 304 110 21 89 268 18 226 48 160 29 135 15 > 57 1 -0.08 10 -0.57 11 0.42 12 0.06 13 -0.14 14 0.3 15 0.09 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.22 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.08 25 0.28 26 0.08 28 0.28 29 0.08 3 -0.36 30 0.28 31 0.05 32 0.28 33 0.28 34 -0.15 35 -0.15 36 0.33 37 -0.15 38 -0.15 39 0.28 4 -0.36 40 0.04 41 0.23 42 -0.15 43 -0.15 44 -0.15 45 -0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.36 63 0.15 64 0.15 7 -0.36 71 0.15 72 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.36 9 -0.51 > 13.6 > 14 1 10 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 1 10 36 40 41 rings 5 2 9 11 12 14 rings 6 13 16 17 18 19 20 rings 6 15 21 22 23 24 26 rings 6 29 31 34 35 37 38 rings 6 40 41 42 43 44 45 rings > 45 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 041222B600000002 > 173.993 > 71.143 > 11513181 2 18342178856515808150 12422481 6 18335711519935000913 13111901 25 18411425012301041657 13165054 235 18336811044373690238 13811026 1 18260830402308105818 14394314 77 18408610270407451448 15001296 14 18260829280947738296 15082195 135 18337654369765975490 15297060 5 17844526600675499531 15351339 4 18261664977950027904 15361156 5 18114195098858015788 15484559 13 16963756084931519789 15781502 13 15838417268975482685 15968369 153 18408890646114621096 16067689 302 18117844528280202171 16112460 7 18336835195054448824 20721686 56 18186806915549393603 20764821 26 18334576820331109004 208703 8 18410568522317664911 21133410 38 18410301328017062088 4144715 1 18114479931987657642 45266715 3 17334191920417235693 469060 322 16081378410026971683 581034 39 17846781823299181287 > 878.88 17.51 5.38 2.15 14.55 1.17 -0.82 -6.11 -0.15 1.19 -0.74 -3.26 -0.85 -3.42 > 1912.351 > 483.6 > 2 5 10 $$$$