68297494 -OEChem-04252408223D 85 90 0 1 0 0 0 0 0999 V2000 3.3780 1.0144 1.0833 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3152 -3.9102 1.0019 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9727 0.9183 0.4291 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7789 -1.0369 -0.3876 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2483 4.4289 0.6454 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9370 -0.9145 -2.4988 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2580 -4.1261 0.7996 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9282 -2.3559 -1.2228 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9402 -4.1282 0.7416 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0726 3.2984 0.1068 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5138 -2.4911 1.0886 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4516 -1.9083 0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9146 -2.1009 0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4549 -3.0127 0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3045 -0.7625 0.7424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9578 -2.8407 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0631 2.9983 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5581 3.2526 -0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8220 -3.0777 0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6016 -0.4007 0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3981 1.5116 -0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2493 4.7482 -0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5088 -1.3774 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1190 -2.7160 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9579 -3.5693 0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2913 -1.9498 -1.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7523 5.0112 -0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6248 -1.7873 -1.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2913 -3.4069 0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6247 -2.5160 -0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9535 3.9794 0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6435 -2.0955 -0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0181 4.6023 -0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 2.9013 1.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6828 3.0689 0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 4.1471 -0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7473 2.4461 1.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0460 2.5985 0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8551 -0.2095 -3.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8318 -5.0144 1.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4199 -3.2103 -2.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0499 1.2547 0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2293 2.5411 0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1253 0.3686 0.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5322 2.9526 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4042 0.8008 0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6073 2.0757 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3417 -2.2070 2.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0704 -0.9461 0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7799 -1.8315 -0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6026 0.0034 1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5721 3.4777 0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4441 3.4571 -1.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1799 2.7779 0.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0386 2.7850 -1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5536 -4.1288 0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4838 1.4017 -0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9226 1.0307 -1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7429 5.1929 0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6545 5.2356 -1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7696 -3.5271 -0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6457 -4.2428 1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4796 -1.4129 -1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5698 6.0914 -0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2879 4.5857 -1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6102 -1.6445 -1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8233 -2.8060 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2799 -2.5859 -1.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2680 5.4623 -0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2952 2.4158 2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0119 4.6506 -0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9841 1.6201 2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1648 -0.8894 -3.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3466 0.4439 -2.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2860 0.4405 -3.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3732 -4.4737 2.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1853 -5.8074 1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7290 -5.5031 2.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4697 -2.9619 -2.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8614 -3.0555 -3.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3561 -4.2593 -1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9738 -0.6285 1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7022 3.9464 -0.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2502 0.1302 0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6092 2.3944 -0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 1 42 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 23 1 0 0 0 0 4 32 1 0 0 0 0 5 27 1 0 0 0 0 5 31 1 0 0 0 0 6 28 1 0 0 0 0 6 39 1 0 0 0 0 7 29 1 0 0 0 0 7 40 1 0 0 0 0 8 30 1 0 0 0 0 8 41 1 0 0 0 0 9 14 2 0 0 0 0 10 38 2 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 48 1 0 0 0 0 12 14 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 15 2 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 15 20 1 0 0 0 0 15 51 1 0 0 0 0 16 25 2 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 22 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 24 2 0 0 0 0 19 56 1 0 0 0 0 20 23 2 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 27 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 24 1 0 0 0 0 24 61 1 0 0 0 0 25 29 1 0 0 0 0 25 62 1 0 0 0 0 26 28 2 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 30 1 0 0 0 0 29 30 2 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 36 1 0 0 0 0 33 69 1 0 0 0 0 34 37 2 0 0 0 0 34 70 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 36 71 1 0 0 0 0 37 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 76 1 0 0 0 0 40 77 1 0 0 0 0 40 78 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 41 81 1 0 0 0 0 42 43 1 0 0 0 0 42 44 2 0 0 0 0 43 45 2 0 0 0 0 44 46 1 0 0 0 0 44 82 1 0 0 0 0 45 47 1 0 0 0 0 45 83 1 0 0 0 0 46 47 2 0 0 0 0 46 84 1 0 0 0 0 47 85 1 0 0 0 0 M END > 68297494 > 1.4 > 1 113 73 127 43 80 182 102 281 142 177 4 277 171 240 236 136 257 20 7 154 289 153 302 263 58 283 208 6 56 91 200 245 296 225 151 174 323 2 238 84 166 133 3 137 271 300 284 273 244 86 8 5 242 70 256 184 122 85 150 228 138 313 59 219 104 103 190 232 40 304 265 294 195 67 206 146 121 295 229 246 157 140 35 126 235 187 57 243 220 13 156 97 89 60 268 249 165 231 286 82 117 260 93 178 293 308 158 194 259 94 50 312 212 310 261 52 163 196 129 222 254 226 28 144 299 135 316 155 192 143 21 297 92 221 262 105 48 305 77 47 185 239 282 278 108 318 114 179 319 119 23 66 32 168 98 233 159 115 210 172 287 124 64 199 234 147 309 78 291 325 181 17 218 74 125 269 258 201 276 29 288 107 224 164 173 25 176 120 130 307 175 253 55 223 62 241 148 237 160 131 205 322 87 203 37 180 161 71 290 252 169 215 315 213 63 301 230 162 90 101 320 15 106 183 189 292 51 30 116 88 152 248 72 186 270 267 202 298 280 306 65 217 266 275 314 255 83 112 12 69 132 303 193 167 110 53 123 285 149 109 81 36 274 250 16 216 324 68 61 19 321 272 111 14 139 204 264 214 207 10 41 38 96 134 279 227 247 198 76 79 44 197 141 251 11 99 118 311 33 211 317 75 170 49 100 45 26 42 209 54 145 128 24 18 27 34 9 46 95 188 22 191 39 31 > 57 1 -0.08 10 -0.57 11 0.42 12 0.06 13 -0.14 14 0.3 15 -0.15 16 0.09 19 -0.15 2 -0.22 20 0.08 21 0.28 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 0.28 28 0.08 29 0.08 3 -0.36 30 0.08 31 0.08 32 0.28 33 -0.15 34 -0.15 35 0.05 36 -0.15 37 -0.15 38 0.33 39 0.28 4 -0.36 40 0.28 41 0.28 42 0.04 43 0.23 44 -0.15 45 -0.15 46 -0.15 47 -0.15 5 -0.36 51 0.15 56 0.15 6 -0.36 61 0.15 62 0.15 63 0.15 69 0.15 7 -0.36 70 0.15 71 0.15 72 0.15 8 -0.36 82 0.15 83 0.15 84 0.15 85 0.15 9 -0.51 > 15.6 > 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 38 42 43 rings 5 2 9 11 12 14 rings 6 13 15 19 20 23 24 rings 6 16 25 26 28 29 30 rings 6 31 33 34 35 36 37 rings 6 42 43 44 45 46 47 rings > 47 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0412231600000001 > 176.6705 > 71.143 > 11028528 32 17971747779558755602 11204353 107 18268708320657003431 11763389 116 18412826914578692464 11963148 33 18410847742262231200 13347071 3 18412544293082902244 14017578 113 18191304876396790522 14143925 63 18411989069965564277 14615647 1 18336261224108879056 14725015 67 18340764953555901144 15320467 1 18337389465189869857 15351339 4 18336256869528941177 15538507 32 18194964046261114577 15781502 589 18342738464278109486 15890870 6 18265052612641963450 20609170 92 18341058445782852260 20764821 26 18194409887635990449 21779490 112 18336278872135085228 4066623 53 18410290294551877663 437795 96 18411139177468321169 > 920.04 19.87 8.87 1.59 13.99 2.9 0.99 -0.67 2.02 0.19 -1.05 -1.67 -0.93 2.26 > 1985.66 > 509.7 > 2 5 10 $$$$