51147006 -OEChem-05042415573D 43 46 0 0 0 0 0 0 0999 V2000 6.0894 -3.5806 -0.0560 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0435 0.1141 -2.2393 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4432 1.1493 -0.6165 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5703 -2.6679 0.6965 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4508 1.7305 -0.5780 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6516 3.1392 0.3840 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3609 -1.1984 0.1774 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3443 -2.0092 0.6752 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7705 2.3877 0.6908 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2326 2.1112 0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7004 3.0791 1.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8667 1.6314 1.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4256 2.6673 -1.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6388 0.5364 -1.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 2.3770 -0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7096 -0.3423 -0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0529 -0.1440 -1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6058 1.2345 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9973 -0.9405 -0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6698 -1.9491 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4462 0.0727 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9836 -2.9838 1.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6583 0.0683 0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0514 -1.0526 -0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4757 -1.0613 0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8689 -2.1824 -0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0810 -2.1867 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2880 2.2216 0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6897 3.4564 1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4031 3.7839 2.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6734 1.3648 2.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9699 1.0354 2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3095 2.5793 -2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7421 3.6965 -0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2463 0.6052 -2.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0245 -0.8728 -1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5621 -2.4520 2.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8367 -3.5789 2.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2251 -3.6526 1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9858 0.9342 1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1142 -1.0872 -1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4175 -1.0507 1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5489 -3.0524 -1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 14 2 0 0 0 0 3 15 1 0 0 0 0 3 18 1 0 0 0 0 4 20 2 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 15 2 0 0 0 0 7 8 1 0 0 0 0 7 16 2 0 0 0 0 8 20 1 0 0 0 0 8 22 1 0 0 0 0 9 18 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 17 35 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 25 1 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 M END > 51147006 > 0.8 > 1 333 174 78 274 40 157 205 200 198 71 173 202 278 334 218 253 25 366 310 23 145 111 266 34 251 301 369 204 291 27 231 330 296 339 355 91 85 298 317 178 245 101 244 176 364 264 209 250 36 262 249 60 211 220 307 41 130 105 194 350 261 305 241 324 240 343 4 255 357 315 239 112 331 59 293 292 290 210 302 206 314 133 113 79 242 222 348 154 126 53 187 229 80 184 320 235 13 62 349 275 340 47 281 56 277 263 269 20 259 233 223 214 186 367 213 226 248 171 215 11 332 287 49 88 102 153 352 207 3 181 21 98 158 191 119 257 42 125 28 219 316 45 256 77 94 152 32 335 321 87 283 284 247 76 268 308 149 189 341 326 5 197 29 142 120 199 362 172 344 282 309 225 347 167 65 69 323 328 100 288 234 12 114 279 351 179 70 96 252 221 93 44 67 363 267 203 295 121 84 300 129 48 192 155 368 238 58 108 128 33 169 258 43 24 243 147 16 161 303 265 365 162 280 8 81 66 193 299 175 356 177 216 217 2 73 188 124 195 136 123 18 148 276 327 103 110 150 361 139 306 165 90 289 286 86 336 254 35 19 122 358 297 272 57 353 159 63 337 50 135 117 75 6 92 325 319 10 183 131 9 160 196 151 37 237 236 15 168 137 82 127 342 146 72 38 345 51 346 132 14 232 311 271 39 304 185 104 116 190 182 106 208 224 141 143 99 285 144 7 30 107 83 212 312 134 156 115 322 318 61 170 228 246 97 163 52 164 270 17 273 227 64 68 46 54 22 26 260 329 95 140 294 354 360 31 201 89 338 166 74 118 359 313 109 230 138 55 180 > 38 1 -0.18 10 0.05 11 -0.2 12 -0.2 13 0.48 14 0.63 15 0.3 16 0.44 17 -0.14 18 0.43 19 -0.14 2 -0.57 20 0.62 21 0.05 22 0.3 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.18 28 0.1 29 0.1 3 -0.28 30 0.1 31 0.1 32 0.1 35 0.15 36 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.51 6 -0.34 7 -0.51 8 -0.3 9 -0.34 > 6.6 > 6 1 2 acceptor 1 4 acceptor 1 7 acceptor 5 3 6 9 15 18 rings 6 21 23 24 25 26 27 rings 6 7 8 16 17 19 20 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 030C70FE00000001 > 56.0582 > 30.449 > 11135609 12 18334850632790959544 12107183 9 18341624689838883945 12422481 6 17630635378420046513 12633257 1 18128560200699252041 12760667 363 18413103957565904615 13383661 66 17678758931714278403 13402501 40 18334010605649194022 13533116 47 18341050838920549379 13911852 28 18268707380687256967 14251757 17 18042397092600961443 14844126 61 17702368572860825349 14866123 147 18266742368619072633 15352361 1 18409164407229444918 15475509 35 17764876088869681899 16120349 21 18267594520205900233 16728300 4 18271811246378425287 17492 89 18412544331479132040 17627616 140 17608646111594891298 17780758 139 17701528512276875280 19319366 153 17767120174453072684 20403669 9 18408319982289003822 20775530 9 18408880750372515418 21033650 10 16298937654749488972 21279426 13 18261381261870488895 22907989 373 13767929018206286225 23559900 14 18261666069209259541 329604 57 18334859403420003398 3421961 26 18338795731787205284 345986 75 17774733068435479553 484985 159 18118400648765370927 5104073 3 18057873659792386882 5486654 36 18341616949848789272 56616090 13 10375883973828825461 7970288 3 18337668625190198926 79837 15 17627528037953656369 9981440 41 15983129242119111721 > 515 12.67 4.36 1.49 9.75 0.01 -0.1 14.64 -1.04 -0.21 -1.42 -1.36 -0.22 0.77 > 1106.742 > 285.9 > 2 5 10 $$$$