71741 -OEChem-06181321173D 39 39 0 1 0 0 0 0 0999 V2000 6.5814 -0.8759 1.4867 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5575 0.7206 -0.8521 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4163 -2.6812 0.2786 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9810 -1.4100 0.0371 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8529 1.4227 0.6156 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1291 1.7604 1.2003 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8528 -1.4756 0.7439 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1700 1.9729 -1.2341 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9753 -0.4184 -1.1008 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0696 0.2548 -0.2029 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1451 1.2841 -1.2791 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6171 -1.4288 -0.3721 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3311 -0.5923 -0.3266 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7701 -0.7092 0.3305 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8911 0.7285 -0.1708 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5466 1.4564 -0.1293 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2117 -1.2169 -1.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8802 2.4347 1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9622 -0.6043 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1681 0.1652 0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2603 -0.7877 0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8927 -1.6353 -1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9819 -0.5122 0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6492 -0.7328 1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2659 0.7106 -1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6787 2.4151 -0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5010 -1.2668 -2.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0126 -2.2325 -0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1932 -3.2367 0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9356 -2.2749 0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5059 1.4843 1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 0.3142 -1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6662 2.7368 2.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9177 3.3361 0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0689 1.7814 0.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5678 1.1652 0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7582 -0.1949 1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8682 -1.8005 0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6949 -0.4649 -0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 13 1 0 0 0 0 2 16 1 0 0 0 0 3 12 1 0 0 0 0 3 29 1 0 0 0 0 4 14 1 0 0 0 0 4 30 1 0 0 0 0 5 15 1 0 0 0 0 5 31 1 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 7 19 2 0 0 0 0 8 11 2 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 13 17 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > 71741 > 0.8 > 1 219 209 163 235 116 234 81 329 258 215 180 140 245 28 67 132 59 226 337 335 12 327 187 23 212 275 169 292 75 173 262 5 52 339 223 57 8 31 278 271 181 276 186 237 58 87 207 277 263 141 224 294 193 95 129 138 191 48 56 281 296 78 318 289 313 24 203 227 63 43 21 130 25 147 174 230 201 100 2 18 302 29 70 229 298 272 274 269 159 55 307 325 261 90 295 91 246 143 196 311 177 233 154 34 10 49 15 3 144 283 149 239 198 242 324 133 250 65 319 257 69 200 189 293 158 331 213 214 96 109 320 334 297 13 218 4 46 249 176 236 101 194 330 287 113 142 268 126 306 288 68 255 47 66 26 323 314 248 156 108 172 192 157 134 222 72 62 42 206 94 185 179 105 332 199 300 6 102 64 155 80 299 310 123 259 316 38 136 9 54 112 217 312 343 36 333 60 243 50 346 161 99 208 37 104 280 84 27 88 71 162 326 321 260 61 121 40 53 338 256 35 166 225 251 16 270 76 286 167 145 146 267 165 82 315 231 304 282 342 107 32 264 7 73 168 238 244 345 17 153 160 89 111 204 120 188 14 131 305 20 211 184 103 266 41 128 164 220 114 135 232 19 39 205 341 148 125 11 247 30 273 202 152 97 178 183 210 253 303 45 252 33 284 151 197 98 240 51 92 279 127 83 265 86 44 309 117 118 340 216 137 22 182 77 322 124 344 285 308 291 336 85 254 228 328 171 119 190 221 175 93 347 301 241 79 115 290 195 74 170 317 122 106 139 150 110 > 25 1 -0.29 10 -0.18 11 -0.02 12 0.28 13 0.28 14 0.28 15 0.28 16 0.56 17 0.3 18 0.28 19 0.69 2 -0.56 20 0.3 21 0.29 29 0.4 3 -0.68 30 0.4 31 0.4 32 0.37 4 -0.68 5 -0.68 6 -0.56 7 -0.57 8 -0.16 9 -0.73 > 9.2 > 11 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 9 donor 6 2 12 13 14 15 16 rings > 21 > 5 > 0 > 0 > 0 > 0 > 1 > 2 > 0001183D00000001 > 46.901 > 55.874 > 10498660 4 18202010923151083965 11315181 36 18260263062149196882 12107183 9 17758389678491990458 12236239 1 18334293167531542800 12251169 10 18261392217588444174 12403814 3 18040998436659521501 12507557 5 18335697217868062764 12596602 18 18334848421167301560 12633257 1 18186237312464757534 13214271 11 17988922258821782309 13403585 85 18130494298114520658 13675066 3 18202277014251155646 14251764 18 18260543429931609194 14341114 176 18410013200489658370 14341114 328 18410584984694850961 14739800 52 18127123307292093320 14787075 74 18336832017142308443 14849402 71 18114744958310684452 15880784 105 17022905687400196842 1813 80 17095808712018826174 19050596 39 18334296474207935478 20510252 161 18343309132893812147 20645477 56 17203599389960199558 20715895 44 17974283219318785541 21065198 48 18188211000166095150 23402539 116 18202272602544113951 23557571 272 18131356318787438878 23559900 14 18128272094092830054 474 4 17605001484193879564 5104073 3 18334298707649198936 59755656 215 18201443519875863254 9981440 41 18271528589832079707 > 378.01 12.3 2.27 1.21 13.53 0.39 -0.06 -1.16 3.79 -1.63 0.3 1.08 0.33 -1.35 > 737.477 > 226.7 > 2 5 10 $$$$