60571217 -OEChem-04192413103D 48 50 0 1 0 0 0 0 0999 V2000 1.7340 -3.2580 0.2387 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4772 -2.6399 -1.3672 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6422 2.7759 0.3132 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1498 1.6237 -0.0183 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6571 -1.1461 0.4218 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3408 -1.1451 -0.2873 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9264 3.2192 -0.6136 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0917 -0.9152 0.2671 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3852 0.5369 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8528 -1.4163 1.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9371 -2.0166 -0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0160 -0.4230 1.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5308 -2.2147 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3446 0.9929 -1.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6961 1.4205 0.9852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5614 -1.5772 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7424 -0.7486 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0389 -3.4403 0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6205 2.3311 -1.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9562 2.7395 0.6499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6260 0.6300 0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0009 -1.3267 -0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7683 1.4306 0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0268 0.8526 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1430 -0.5260 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3204 3.2869 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3967 0.9541 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4521 -1.5115 -0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5911 -0.9451 2.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9332 -1.2875 1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6717 -2.4900 1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6646 -0.2974 2.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1247 -0.9460 1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7102 0.5608 1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1036 0.3316 -2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7321 1.1379 2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4388 -4.4050 0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6013 2.7367 -2.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2002 3.4696 1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6271 1.0331 0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1584 -2.3876 -0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0866 -1.0419 -0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4083 4.3713 0.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8474 2.9010 1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7089 3.1196 -0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1804 1.7182 -0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4626 0.4770 -1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5988 0.2540 0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 18 1 0 0 0 0 2 11 2 0 0 0 0 3 23 1 0 0 0 0 3 26 1 0 0 0 0 4 24 1 0 0 0 0 4 27 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 16 2 0 0 0 0 7 19 2 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 14 35 1 0 0 0 0 15 20 2 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 25 2 0 0 0 0 22 41 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > 60571217 > 0.8 > 2 156 100 202 197 75 183 45 329 88 293 220 95 210 114 163 221 232 283 303 294 60 62 261 193 136 204 17 234 265 308 149 296 153 304 24 277 244 191 142 288 65 316 306 292 128 175 160 290 140 231 89 334 275 213 215 266 248 143 273 122 72 59 116 111 254 225 139 27 268 331 314 203 300 40 317 223 30 318 178 11 278 104 271 245 48 6 135 166 98 130 236 209 137 154 269 146 129 324 103 179 79 239 208 87 47 115 228 285 118 307 181 263 190 333 82 97 138 222 101 309 105 39 257 176 57 147 70 326 84 25 229 217 250 335 196 238 14 237 186 279 262 64 92 165 322 55 107 68 51 214 302 133 247 325 330 162 174 332 173 185 240 31 78 120 320 256 336 145 289 286 36 26 34 264 132 54 205 134 131 13 258 161 295 170 171 227 299 198 199 312 73 270 211 253 287 321 246 249 152 313 108 125 259 127 106 260 207 90 157 291 201 91 319 85 189 18 311 8 126 41 284 117 119 206 282 46 71 52 61 102 12 177 77 218 168 38 113 10 3 86 182 32 81 195 50 37 69 280 251 327 63 281 323 5 42 33 66 155 328 255 243 94 109 188 267 241 121 112 169 7 194 29 216 93 76 58 200 74 184 4 235 53 159 274 15 242 180 28 301 276 1 110 233 224 226 315 123 219 56 148 272 192 99 80 252 19 187 23 297 212 141 22 16 298 230 164 167 96 20 305 124 83 150 172 67 35 310 49 144 43 158 21 151 44 9 > 34 1 -0.08 11 0.72 12 0.3 13 0.14 14 -0.15 15 -0.15 16 0.33 17 0.05 18 -0.11 19 0.16 2 -0.57 20 0.16 21 -0.15 22 -0.15 23 0.08 24 0.08 25 -0.15 26 0.28 27 0.28 3 -0.36 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 5 -0.66 6 -0.57 7 -0.62 8 0.44 9 -0.14 > 7 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 5 1 6 13 16 18 rings 6 17 21 22 23 24 25 rings 6 7 9 14 15 19 20 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 039C3E5100000002 > 98.4973 > 40.604 > 10928967 22 10665816355447175753 12107183 9 18335689508919153906 12422481 6 17385722452697733894 12596602 18 14057299583473166181 12769317 202 18341325609026056314 12788726 201 17058370263609549673 12925494 130 18337953390491601801 13103583 49 12468929637438674071 13402501 40 18334856091182930316 13583140 156 18334019359124892011 13785724 45 17904477399472757018 14223995 32 18341319033943647856 14251764 38 18334299802982234765 14347329 18 18411974741590979528 14466204 15 18408601457381512200 14790565 3 18335707186713932364 14848178 96 18339635642754006481 14950920 106 14201695147246194357 15081414 286 18271255954018850494 15475509 84 17539118459726452554 17780758 139 11818990764934426703 21033648 144 18262233310161849469 21033648 29 18410847793801774264 21279426 13 18341057315863354270 21315764 268 18409449228091024617 21388113 180 18410011022397823157 23559900 14 18122061992606639331 2748736 6 18411689972701347944 2838139 119 18265890268339620831 338550 245 18335145331872033836 3459 39 18270102600559674746 3552219 110 17773324646377029963 4144715 1 18261121767972871234 437795 96 18115018611550757709 5081480 168 17128770931645732255 508706 21 18266728259055302232 5104073 3 18041282062929765507 550186 83 17749655338663382880 57724786 102 17983302530338446859 59124914 9 18410292510713018842 6328613 192 18262805211133668276 636775 72 18196649821341708192 7970288 3 9404218605806778024 > 526.95 15.51 4.3 1.1 8.82 0.22 -0.04 12.32 -0.33 -1.25 -0.19 -1.76 0.11 1.06 > 1120.439 > 297.9 > 2 5 10 $$$$