67247022 -OEChem-04252410033D 40 42 0 0 0 0 0 0 0999 V2000 -4.3318 -3.4348 0.0418 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5285 -1.0101 2.4208 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9809 3.6819 -0.6130 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8891 1.2561 -1.0252 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3807 1.6208 0.3734 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2208 2.1139 0.6755 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9394 0.3364 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1241 0.3334 -0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3750 1.6960 -0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1735 2.4977 -0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1492 1.9927 1.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4703 -0.8026 1.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8802 -0.8170 -0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0155 1.7523 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4999 1.9453 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1338 0.5882 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2277 -1.9699 0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4227 -1.9773 0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2930 -0.5704 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5395 -1.3415 0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2815 -0.8627 -1.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7744 -2.4049 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5165 -1.9262 -2.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7629 -2.6973 -1.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3703 1.6849 -1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2970 2.1285 -0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1842 3.0629 1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0190 1.4354 1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5561 -0.8073 1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8008 -0.8099 -1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1538 2.7454 0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3666 2.0871 -1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3763 0.5153 1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1075 0.5377 -0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2186 2.5003 1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8780 -2.8768 1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8636 -0.2706 -2.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1824 -3.0162 0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 -2.1535 -3.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1665 -3.5249 -1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 20 1 0 0 0 0 3 10 2 0 0 0 0 4 14 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 35 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 11 14 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 17 2 0 0 0 0 12 29 1 0 0 0 0 13 18 2 0 0 0 0 13 30 1 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 19 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 37 1 0 0 0 0 22 24 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > 67247022 > 0.8 > 2 153 118 157 228 108 197 317 267 1 326 225 71 212 275 136 282 173 240 48 292 253 217 258 176 230 198 20 50 223 236 156 310 183 242 98 271 132 159 68 320 109 308 203 286 191 256 304 162 329 160 34 14 139 208 299 66 193 257 64 204 168 202 216 94 243 181 220 180 227 140 42 322 213 7 37 91 196 201 211 264 85 314 35 44 138 245 170 145 335 311 177 266 280 15 289 333 135 293 251 210 22 150 221 226 231 23 255 273 113 298 205 187 63 339 279 27 301 40 244 265 232 332 59 151 324 234 137 18 131 49 115 32 252 272 250 284 224 262 281 38 237 148 33 86 259 315 302 192 219 43 235 116 163 166 296 268 16 241 307 21 77 149 128 146 209 125 246 152 107 10 126 127 313 134 24 278 83 96 189 194 161 5 254 186 54 323 325 291 261 121 174 155 185 12 319 36 249 105 76 277 142 309 300 25 288 199 305 276 60 4 190 144 104 178 45 270 111 328 46 119 124 3 215 334 336 327 61 80 123 72 233 316 238 141 47 6 188 78 39 62 285 11 100 75 90 175 130 74 41 143 158 67 303 69 53 8 218 167 92 19 154 318 147 337 229 87 269 30 120 29 214 179 321 290 95 338 195 306 102 129 81 260 93 65 56 79 31 171 340 101 9 297 200 287 26 239 283 97 89 13 164 103 207 248 295 331 55 51 28 58 88 330 110 312 184 133 17 263 247 84 117 106 114 73 57 122 182 294 99 172 82 169 165 70 222 52 274 206 112 > 32 1 -0.18 10 0.57 11 0.36 12 -0.15 13 -0.15 14 0.57 15 0.3 16 0.14 17 -0.15 18 0.18 19 -0.14 2 -0.18 20 0.18 21 -0.15 22 -0.15 23 -0.15 24 -0.15 29 0.15 3 -0.57 30 0.15 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.48 6 -0.73 7 0.12 8 -0.14 9 0.2 > 6.4 > 6 1 3 acceptor 1 4 acceptor 1 6 donor 5 5 7 8 9 10 rings 6 19 20 21 22 23 24 rings 6 7 8 12 13 17 18 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 04021BAE00000002 > 55.8691 > 30.535 > 10498660 4 18410296904021808071 10616163 171 18410008861986990456 12553582 1 18338524044861458353 12596599 1 18129396929037511378 12633257 1 18265328404854617968 12788726 201 18334295332147743537 13122387 1 18266742385345423495 13224815 77 18411702067007350602 13402501 40 18267586999101064290 13583140 156 16056604257237825483 14223421 5 18412829087942797188 14659021 117 16830665644514303534 15635459 17 18413395336436499862 15664445 248 18046352104640715205 17492 54 17903933492954692076 20600515 1 17833807410298036496 20691752 17 17312819398542250163 20775438 99 18054477276621483727 20905425 154 18336539516504280506 21197605 99 17188416504106993611 21315764 371 16127795521886122895 22393880 68 18408326558199990548 23557571 272 18199737051505752682 23559900 14 18269549455995594488 238 59 18127104546014373876 25222932 49 17682392903422480915 4280585 95 17979360751331114358 463206 1 17908704278287690127 5262128 65 18057896731734130206 5309563 4 18122625226322625383 6823239 73 18271531896988247134 9709674 26 18340768152283188956 > 475.95 7.98 4.02 1.49 1.9 0.53 -0.17 -2.88 0.74 2.31 0.58 -1.3 -0.67 1.2 > 1008.519 > 268.6 > 2 5 10 $$$$