70679957 -OEChem-04192404413D 55 58 0 1 0 0 0 0 0999 V2000 1.2603 0.9976 -1.4064 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3172 -1.8309 0.5566 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2115 1.9769 -1.1911 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6890 0.6621 -2.7516 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3510 -2.0902 1.9833 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7427 -2.8525 -0.3808 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8862 -0.4299 -0.5606 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.7645 -1.2897 0.1190 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3510 -0.2974 0.8463 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7911 -1.5830 1.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8472 -2.1366 0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8864 -1.4570 -0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1600 -0.1369 0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6866 -3.2121 0.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7286 -1.8595 -1.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6847 1.5370 -0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -3.6068 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5840 -2.9378 -1.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 2.3769 0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9560 1.1202 -0.9047 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3020 -0.3975 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6617 2.8000 1.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0800 1.5434 -0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9330 2.3835 0.9083 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8774 -0.2109 -1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5013 0.5482 1.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6523 0.9214 -1.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2761 1.6805 0.9947 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1350 2.8359 1.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8518 1.8671 -0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6802 3.0778 -0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 0.5584 1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -1.3374 2.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 -2.3132 1.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4519 0.7767 0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5320 -0.0736 1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6578 -3.7452 1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7371 -1.4081 -2.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4479 -1.4438 -0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2337 -4.4488 0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2588 -3.2737 -2.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5594 2.7227 0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1078 0.4953 -1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5345 3.4572 2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0659 1.2192 -0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7291 -0.9305 -1.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0605 0.4244 2.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0954 1.0557 -2.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4250 2.4098 1.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5165 3.7702 1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8971 3.0006 2.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9305 2.0837 1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7286 2.8767 -0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3396 3.9302 0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6134 3.3771 -1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 16 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 8 1 0 0 0 0 2 21 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 22 1 0 0 0 0 19 42 1 0 0 0 0 20 23 2 0 0 0 0 20 43 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 24 2 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 29 1 0 0 0 0 25 27 1 0 0 0 0 25 46 1 0 0 0 0 26 28 2 0 0 0 0 26 47 1 0 0 0 0 27 30 2 0 0 0 0 27 48 1 0 0 0 0 28 30 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > 70679957 > 0.8 > 2 148 214 280 64 262 177 197 302 270 114 151 269 193 168 244 123 221 313 65 220 285 28 254 192 122 217 271 120 182 284 24 241 252 61 94 297 239 305 47 27 134 247 248 196 131 84 81 74 201 144 207 153 255 167 90 209 152 282 117 137 33 138 286 109 304 301 38 229 112 213 165 76 141 86 294 63 256 293 127 71 124 187 164 140 125 50 278 14 185 178 171 199 310 230 233 154 222 179 238 57 249 16 96 39 37 98 298 173 113 92 260 275 12 281 265 155 296 172 264 203 60 147 174 83 274 235 268 162 118 186 22 19 272 225 188 277 180 283 89 289 35 216 291 312 299 288 161 307 80 218 157 97 75 210 309 100 308 13 9 130 42 287 258 181 29 306 175 176 72 15 4 253 67 31 70 240 139 126 8 77 290 242 234 46 95 135 79 91 303 116 184 69 136 208 36 200 58 211 206 101 223 6 257 55 204 110 232 198 243 251 48 7 129 21 105 250 170 259 245 292 227 212 25 85 34 17 88 279 169 3 149 300 219 273 128 93 82 231 44 160 119 45 224 145 195 68 276 159 194 266 40 237 163 295 18 150 228 5 66 202 53 30 226 263 104 102 205 56 121 62 166 133 54 156 32 106 132 215 51 143 183 20 142 108 267 111 1 49 103 73 59 158 23 87 189 10 246 26 311 99 261 191 11 41 190 236 52 146 115 107 43 78 > 44 1 1.45 10 0.14 11 -0.14 12 0.2 13 0.36 14 -0.15 15 -0.15 16 -0.01 17 -0.15 18 -0.15 19 -0.15 2 1.45 20 -0.15 21 -0.01 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.14 3 -0.65 30 -0.14 31 0.14 37 0.15 38 0.15 39 0.42 4 -0.65 40 0.15 41 0.15 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 -0.65 6 -0.65 7 -0.69 8 -0.91 9 0.36 > 6.6 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 5 7 9 10 11 12 rings 6 11 12 14 15 17 18 rings 6 16 19 20 22 23 24 rings 6 21 25 26 27 28 30 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 04367D9500000002 > 70.2075 > 45.792 > 10764073 3 18042104549783802834 10906281 52 17676783066643368892 11578080 2 18410573989668152985 12422481 6 17676753332305151484 12633257 1 16588860312513686325 13583140 156 18201442544680338207 14118638 360 18411134762759055071 14466204 15 18264766730385800744 15238133 3 15285638755567044717 15420108 30 18339065108189501546 15664445 248 18056487157991696526 16112460 7 18126011473197514577 20197701 30 18128253600659738106 20511986 3 18272643554609222637 21033648 144 18334288752547873167 21033648 29 17168420460038056757 21304303 172 17695914332759320074 21859007 373 17605543350358833109 21968339 14 18060412513123106696 22182313 1 17677319516131466557 22393880 68 18270413779150824983 23559900 14 18187657876992728718 3411729 13 18410005542509929936 38695281 34 18201156671726272926 5104073 3 18187085040499183923 5895379 119 17129319549246021536 59755656 215 18409731742587386948 79837 15 17900263305766920906 > 612.23 14.69 4.42 1.76 17.33 1.17 -0.31 -11.31 0.66 -4.43 0.8 -0.62 -0.06 2.39 > 1299.932 > 341.7 > 2 5 10 $$$$