67694269 -OEChem-04252422233D 47 50 0 1 0 0 0 0 0999 V2000 6.3817 -2.2315 -0.1545 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1935 -0.3296 1.6159 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0407 2.7132 0.4012 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5713 0.3806 -2.3830 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1544 0.3009 -0.1400 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1192 -3.5891 -0.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4208 1.2201 -0.2153 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0015 -1.2625 0.0084 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6751 0.9584 1.2005 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2089 2.6019 -0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5764 0.2187 -1.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7184 -1.1401 -0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4955 -1.3458 0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7354 2.9037 -0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1489 1.1148 1.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0139 -2.2232 -1.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5422 -2.6362 1.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0801 -3.5103 -0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8406 -3.7170 0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2702 2.3233 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0413 2.7108 -0.7819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 1.5398 1.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9392 1.5314 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3758 2.3149 -0.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1679 1.1438 1.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3311 1.1201 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7886 -0.1478 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2210 -0.4812 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6362 -2.4819 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0945 1.6832 1.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6350 3.2642 0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7466 2.7824 -1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6161 3.9448 -1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3598 2.2378 -1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2976 0.9047 2.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5062 2.1274 1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7827 0.4145 1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1882 -2.0870 -2.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3561 -2.8060 2.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3097 -4.3541 -1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8851 -4.7210 0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6502 3.3441 -1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2370 1.2359 2.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9663 2.6297 -1.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5897 0.5395 2.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0412 1.9433 -0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9908 -1.1983 0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 3 20 1 0 0 0 0 4 11 2 0 0 0 0 5 28 2 0 0 0 0 6 29 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 27 1 0 0 0 0 8 29 1 0 0 0 0 8 47 1 0 0 0 0 9 15 1 0 0 0 0 9 30 1 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 21 42 1 0 0 0 0 22 25 2 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 3 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 M END > 67694269 > 0.8 > 1 80 202 268 295 104 163 230 234 116 126 23 172 36 157 52 109 129 302 10 91 228 121 218 115 92 183 213 233 238 274 3 140 190 194 223 31 40 164 117 137 102 300 32 33 73 200 239 246 8 87 293 13 166 217 176 81 7 143 286 187 153 146 167 119 301 270 30 97 39 17 201 113 242 196 147 35 47 294 287 222 82 272 42 152 16 61 77 18 214 50 53 178 161 277 90 170 14 212 5 258 59 240 94 69 231 165 144 86 51 48 284 255 75 41 37 220 58 269 271 67 54 11 136 21 71 103 195 275 79 128 25 46 299 181 83 256 206 260 203 107 26 34 259 193 63 191 245 197 156 12 123 160 124 68 205 273 15 108 204 44 288 211 184 96 148 112 296 84 57 285 29 186 232 265 254 106 20 289 114 101 173 224 243 154 169 174 98 280 100 291 266 122 76 27 130 88 171 267 105 133 225 276 134 111 70 120 72 180 4 226 264 244 62 151 131 298 141 150 6 89 158 138 22 207 168 162 142 252 278 177 257 56 179 304 159 237 247 64 221 49 66 248 38 199 192 24 229 303 241 219 235 60 55 249 262 110 253 132 227 95 2 43 93 135 28 188 279 251 175 45 216 182 198 149 208 282 78 281 209 145 263 236 292 65 85 290 127 19 261 118 185 297 99 9 74 139 250 189 215 125 210 283 155 > 38 1 -0.28 10 0.3 11 0.54 12 0.09 13 0.08 14 0.28 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 0.03 24 -0.15 25 -0.15 26 -0.18 27 0.12 28 0.7 29 0.77 3 -0.36 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.37 5 -0.57 6 -0.57 7 -0.66 8 -0.54 9 0.58 > 6 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 8 donor 5 1 8 27 28 29 rings 6 12 13 16 17 18 19 rings 6 2 7 9 11 12 13 rings 6 20 21 22 23 24 25 rings > 29 > 0 > 1 > 0 > 1 > 0 > 1 > 2 > 0408EEBD00000001 > 80.0588 > 40.63 > 10391435 84 18337941364514211200 10928967 22 18055361489643186503 11135609 12 18334301984740939481 11135609 99 18193557754310869142 11136131 41 18261944225062863690 11186622 123 18261667091580541066 11315621 136 18261954171547374052 117089 54 18193002727385406578 11796584 16 18059866038780231464 11963148 33 18189331261668024002 12422481 6 17346605145107692470 13103583 49 17775014482902943552 13941219 33 18341339894304060977 14251751 18 18410016533341770172 14347329 18 8574712378111381812 14950920 106 16773238529750900931 15064986 96 18125745417395093547 15274700 232 17191796979300152966 15361156 5 18041857188999250328 15799311 1 18337971033768405948 16994733 274 14404079968450077657 17780758 139 17918278653448051969 17909252 39 18266178512253504904 19315092 285 17416121926376720955 20775530 9 18338508763626516091 22393880 68 17749656476280654512 23379529 103 18335702805356504368 23559900 14 18410565189571100056 312425 54 17988923353722289440 4073 2 18411976954143020120 437795 96 18199192776165599870 44062 13 18410294709482995129 4435113 14 18059025999159759750 463206 1 18411422778242742984 484985 159 18341609335293610949 508706 21 17894905265371810483 56633871 153 18409739482308033657 6431902 208 18410572911895235742 7970288 3 17979354484477982991 > 561.35 15.64 4.75 1.44 20.23 2.59 0.09 10.98 0.31 -2.13 0.55 -2.19 -0.14 -0.15 > 1212.198 > 308.9 > 2 5 10 $$$$