70736296 -OEChem-04242405183D 45 47 0 1 0 0 0 0 0999 V2000 -0.9746 -2.7366 -0.8343 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6153 2.1929 0.6574 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8110 0.3894 0.6941 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8865 2.2004 -0.9018 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0276 -1.0450 0.8149 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0920 1.0406 0.0475 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6275 0.5661 -1.0905 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1521 0.5843 -1.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0554 -0.7232 -0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0663 1.7391 -0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7602 -1.4673 0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9011 2.8581 0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1338 3.3074 -0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7298 -0.0007 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9432 1.9052 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7879 -1.1614 -0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9562 1.4653 1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2023 -2.6239 0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2376 -2.3252 -0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9429 -3.0537 0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9692 0.5014 0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7093 -0.8588 0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6633 -1.7212 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9962 0.1714 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8313 -1.2044 -0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3636 0.6680 -2.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5405 1.6020 -1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5582 -0.0229 -1.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4050 3.7433 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3934 2.3637 1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8291 4.0153 0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3536 3.8137 -1.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4629 2.3981 -0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4494 1.0199 -0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5172 1.7519 -1.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4482 -1.5394 1.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2183 -0.6012 -1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4837 2.3429 1.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4428 1.0057 1.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7410 -3.1999 1.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5097 -3.9554 0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7939 -1.2521 1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4962 -2.7941 0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8895 0.6247 -0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5884 -1.8577 -0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 10 2 0 0 0 0 3 14 2 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 4 35 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 5 36 1 0 0 0 0 6 21 1 0 0 0 0 6 24 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 26 1 0 0 0 0 8 14 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 15 17 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 19 2 0 0 0 0 16 37 1 0 0 0 0 17 21 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 20 2 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 70736296 > 1 > 1 23 150 235 73 304 250 181 117 287 46 83 312 143 6 256 172 50 215 161 263 15 154 79 265 259 105 5 217 32 119 194 219 81 168 49 39 198 231 303 88 317 308 188 27 36 254 261 156 264 204 274 42 279 292 7 294 115 225 31 183 299 236 216 243 45 162 44 126 86 132 28 33 187 282 197 213 75 186 69 9 123 252 131 232 10 76 92 310 4 12 283 190 68 59 316 155 64 179 18 19 149 26 38 180 301 14 114 141 293 240 166 171 85 17 70 84 135 77 11 40 16 251 211 54 95 295 60 74 203 165 62 8 164 270 98 147 224 109 25 266 3 20 99 262 173 174 29 130 269 278 209 210 37 57 233 177 129 255 296 238 71 202 66 196 189 184 144 145 110 313 207 208 2 302 148 291 214 272 96 112 201 90 289 48 124 234 65 191 113 140 247 258 257 89 47 122 43 67 305 106 205 41 100 311 111 87 300 51 199 193 158 127 160 185 55 58 309 34 108 94 242 93 192 248 118 139 91 30 63 237 97 306 102 35 271 72 176 61 288 125 260 307 152 56 153 244 133 220 107 78 104 318 138 230 275 267 167 315 169 218 195 21 286 277 290 134 128 103 182 178 223 280 116 245 24 137 142 80 101 228 53 284 249 226 268 212 120 253 246 222 229 52 298 159 151 273 82 285 281 170 13 200 221 241 157 175 136 227 239 276 206 297 146 314 121 22 163 > 32 1 -0.19 10 0.57 11 0.12 13 0.3 14 0.57 16 -0.15 17 0.14 18 -0.15 19 0.19 2 -0.57 20 -0.15 21 0.17 22 -0.15 23 -0.15 24 0.16 25 -0.15 3 -0.57 35 0.37 36 0.37 37 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.55 6 -0.62 7 0.2 8 0.06 9 -0.14 > 7.6 > 8 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 6 5 7 8 9 11 14 rings 6 6 21 22 23 24 25 rings 6 9 11 16 18 19 20 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 12 > 043759A800000001 > 49.6906 > 40.622 > 1100329 8 18266458891833920756 11513181 2 17916310442004149343 12553582 1 18193300532264944545 12596602 18 17704355450502155480 12838862 33 18339624711856828109 12838863 1 18338785797580980451 13140716 1 18266455593647255364 13402501 40 18409449206684844425 14117953 113 18053663573755599215 1454969 45 18334299782066645604 17857418 61 18409448072824404617 17909252 39 17629503920594018894 19591789 44 18194688056157815382 20028762 73 18272089405086398438 20511986 3 18337659829328453829 20715895 44 17903350408722536685 21298829 104 18270120107342848969 21673915 165 18341334400813788872 22113638 7 18339923826458986765 22393880 68 18268440035503922061 23559900 14 18410848889678018937 338550 245 18264488571234170677 339767 52 18412822482652354389 3680242 22 18264779770486130187 3797600 57 17775002319908917640 392239 28 18343866619227054704 439807 62 18187930651236304715 463206 1 18270401736779464059 59755656 215 18412271605921055262 653340 110 18269271253357280441 > 480.53 11.97 3.74 1.04 10.58 0.36 0.02 -1.46 -0.42 -0.39 -0.28 -0.32 -0.01 -0.95 > 1026.073 > 265.5 > 2 5 10 $$$$