55964000 -OEChem-05132410293D 62 65 0 1 0 0 0 0 0999 V2000 1.8179 1.8071 -1.7533 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7458 0.6945 1.9341 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7737 2.0253 -0.8827 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4646 0.2861 -0.2327 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0035 0.5281 -0.9922 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0454 -0.1722 -1.0167 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4434 -0.1234 1.2927 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2440 -0.3221 -0.7038 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5427 -1.3335 -1.8169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0755 -2.6491 -1.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 0.8150 -1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 -3.6813 -0.9848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4496 -2.8329 -1.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1130 1.3331 -1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6132 0.7496 1.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4032 0.8853 -1.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9223 1.3741 1.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6860 -4.8975 -0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9420 -4.0492 -0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5036 1.6796 -1.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9232 2.5750 -1.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0601 -5.0815 -0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3138 2.9216 -1.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0236 3.3693 -2.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8490 1.2131 -1.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0088 2.3352 2.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0654 0.9981 0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3265 -0.7895 -0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2385 2.9203 2.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2952 1.5831 0.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3817 2.5443 1.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5740 -0.9787 0.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9173 -1.9963 1.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1693 -2.1458 2.7418 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6632 -0.2994 2.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0577 -1.2853 3.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7551 -0.8157 0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6269 -1.5336 -2.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2451 -0.9128 -2.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 0.4791 -0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2245 -0.3609 -0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1209 -3.5492 -1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1475 -2.0374 -1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5178 -0.0718 -0.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9994 -5.7011 -0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0120 -4.1924 -0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0429 2.9915 -2.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4433 -6.0284 0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1579 3.5538 -2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8770 4.3365 -2.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1289 2.6446 2.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0473 0.2325 -0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2784 -0.8032 -1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3457 -1.7554 -1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1155 -0.1675 -1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 3.6691 3.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1869 1.2855 0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3394 2.9987 2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2260 -2.6623 0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6744 -2.9314 3.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3638 0.3974 3.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2692 -1.3833 4.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 15 2 0 0 0 0 3 25 2 0 0 0 0 4 8 1 0 0 0 0 4 15 1 0 0 0 0 4 40 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 5 41 1 0 0 0 0 6 25 1 0 0 0 0 6 28 1 0 0 0 0 6 53 1 0 0 0 0 7 32 1 0 0 0 0 7 35 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 12 18 1 0 0 0 0 12 42 1 0 0 0 0 13 19 2 0 0 0 0 13 43 1 0 0 0 0 14 16 1 0 0 0 0 14 21 2 0 0 0 0 15 17 1 0 0 0 0 16 20 2 0 0 0 0 16 44 1 0 0 0 0 17 26 2 0 0 0 0 17 27 1 0 0 0 0 18 22 2 0 0 0 0 18 45 1 0 0 0 0 19 22 1 0 0 0 0 19 46 1 0 0 0 0 20 23 1 0 0 0 0 20 25 1 0 0 0 0 21 24 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 26 29 1 0 0 0 0 26 51 1 0 0 0 0 27 30 2 0 0 0 0 27 52 1 0 0 0 0 28 32 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 31 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 36 2 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 M END > 55964000 > 1.2 > 2 25 95 163 78 205 81 269 87 24 268 259 64 264 316 241 179 256 267 295 255 275 101 53 147 229 293 236 104 51 180 297 62 260 292 258 170 50 15 159 85 296 183 233 188 324 187 281 193 47 318 245 82 99 149 97 186 44 166 151 176 195 299 288 84 48 210 321 20 168 190 272 111 305 315 103 198 55 142 138 201 244 92 189 160 209 230 246 265 69 249 298 273 203 235 284 32 90 174 177 234 250 222 196 283 132 109 70 173 262 232 169 167 43 115 154 204 158 303 112 155 182 71 129 141 33 311 102 184 304 247 221 227 120 77 175 5 237 156 10 215 40 65 157 137 117 317 56 294 276 208 224 114 270 26 314 121 161 194 218 165 307 302 45 91 136 107 148 63 86 134 133 7 123 280 4 131 128 140 238 191 52 312 219 162 220 192 228 279 290 239 75 105 116 125 150 39 289 22 94 225 282 145 285 88 206 242 223 27 286 306 36 202 171 310 19 37 178 212 308 118 263 231 320 243 60 130 58 30 16 251 199 9 254 217 17 152 110 287 54 76 278 153 277 80 207 181 319 135 325 213 248 12 271 313 257 83 59 216 119 214 61 197 41 122 98 28 274 127 46 67 8 68 23 96 309 72 106 211 13 139 253 291 79 38 164 100 226 29 266 200 146 1 300 74 3 18 57 42 66 126 322 252 323 89 261 6 93 34 49 14 172 301 144 143 11 240 185 113 108 35 31 73 124 21 > 57 1 -0.57 10 -0.14 11 0.57 12 -0.15 13 -0.15 14 0.12 15 0.54 16 -0.15 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.54 26 -0.15 27 -0.15 28 0.44 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.17 33 -0.15 34 -0.15 35 0.16 36 -0.15 4 -0.73 40 0.37 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 50 0.15 51 0.15 52 0.15 53 0.37 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 61 0.15 62 0.15 7 -0.62 8 0.36 9 0.14 > 12 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 1 7 acceptor 6 10 12 13 18 19 22 rings 6 14 16 20 21 23 24 rings 6 17 26 27 29 30 31 rings 6 7 32 33 34 35 36 rings > 36 > 0 > 1 > 0 > 0 > 0 > 1 > 12 > 0355F16000000002 > 103.5892 > 55.824 > 10169797 241 17314532493920492873 11093857 5 17896319117255586457 117089 54 17969808336064165295 12342043 65 18265341594483205190 12717326 120 17313396655295927314 12758862 65 18042127725000415393 13540713 4 18192136114595623900 13782708 43 18264489477367008926 14415360 78 17700683232537794256 15510800 12 18040440993017716727 16994733 274 15625941001687921360 20501277 246 18411422847226230345 21796203 349 17773033051908718262 21814621 53 18339084762065239513 21927370 108 17414443780303381374 2260408 40 18342751718974075729 23559900 14 18045775681105842468 2747138 104 18187076278360353924 4144715 1 18118678825297882740 4461854 278 18336548338784272806 5104073 3 18200315394933146973 5109719 28 18270960249932143420 5911458 16 15625949789075400009 613672 6 18113611297143860327 6695519 79 18058709412471475752 6698420 124 17131263714449980824 > 703.33 23.03 5.72 3.14 22 7.35 2.2 -1.16 20.98 -9.93 -1.67 3.04 -1.55 10.36 > 1519.53 > 381.1 > 2 5 10 $$$$