70186291 -OEChem-04262404543D 74 78 0 1 0 0 0 0 0999 V2000 4.6575 5.3315 -0.3287 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2387 5.1163 2.8736 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0595 0.9093 -2.0965 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3069 0.4251 -2.9798 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8155 -3.9871 -2.1458 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2576 -0.6190 2.4375 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0374 1.2912 -0.8464 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3247 -1.8079 -1.4681 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3462 -0.8326 0.3061 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7611 0.4640 -0.2191 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7308 0.5063 -0.7488 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0645 1.5729 0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2123 0.2852 -0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5498 1.4587 0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3945 1.5007 -1.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2830 0.6227 -1.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5040 -0.7954 -0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7812 0.7412 -1.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2972 0.5299 -0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1192 1.6852 0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6298 -1.3326 -2.8109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8283 -0.0774 -3.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9338 1.5222 0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0536 -0.4021 -0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6510 2.8480 -0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9394 1.5924 1.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9356 -3.1328 -1.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6346 -1.2558 1.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3269 1.5824 0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4469 -0.3420 -0.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0030 3.9180 0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2913 2.6623 2.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6369 -3.5608 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1123 -2.6406 1.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0834 0.6504 -0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8231 3.8251 1.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3394 -3.4480 0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6506 -4.0821 0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0554 -3.8565 1.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3668 -4.4907 2.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0692 -4.3778 2.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3457 1.5710 1.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3489 2.5571 0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9645 0.0065 0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8831 -0.5687 -1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2001 0.6068 1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1043 2.3625 0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6594 2.3999 -0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5839 1.7282 -2.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7249 1.5244 -2.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6131 -0.2293 -2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5820 -0.5887 -0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2271 -1.1767 0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8309 -1.4542 -0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 -2.1015 -3.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7036 -1.1131 -2.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1444 0.3485 -4.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7580 -0.2901 -3.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3964 2.2713 1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5797 -1.1889 -1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8022 2.9535 -1.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5341 0.6946 1.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8234 2.3546 1.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0361 -1.0689 -1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1457 2.5723 3.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1839 -2.8275 1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8640 -3.3741 1.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9098 -2.7475 2.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1681 0.6970 -0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5417 -3.0428 -0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6652 -4.1741 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0457 -3.7686 2.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1561 -4.8963 2.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8482 -4.6956 3.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 36 1 0 0 0 0 3 11 1 0 0 0 0 3 22 1 0 0 0 0 4 18 2 0 0 0 0 5 27 2 0 0 0 0 6 28 2 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 8 17 1 0 0 0 0 8 21 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 54 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 15 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 18 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 29 1 0 0 0 0 23 59 1 0 0 0 0 24 30 2 0 0 0 0 24 60 1 0 0 0 0 25 31 1 0 0 0 0 25 61 1 0 0 0 0 26 32 2 0 0 0 0 26 62 1 0 0 0 0 27 33 1 0 0 0 0 28 34 1 0 0 0 0 29 35 2 0 0 0 0 29 63 1 0 0 0 0 30 35 1 0 0 0 0 30 64 1 0 0 0 0 31 36 2 0 0 0 0 32 36 1 0 0 0 0 32 65 1 0 0 0 0 33 37 2 0 0 0 0 33 38 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 37 39 1 0 0 0 0 37 70 1 0 0 0 0 38 40 2 0 0 0 0 38 71 1 0 0 0 0 39 41 2 0 0 0 0 39 72 1 0 0 0 0 40 41 1 0 0 0 0 40 73 1 0 0 0 0 41 74 1 0 0 0 0 M END > 70186291 > 1.4 > 4 30 46 154 94 324 134 132 285 284 269 57 321 204 170 323 208 308 322 295 92 210 72 273 49 93 235 211 214 112 256 259 271 215 288 228 213 253 238 217 277 260 143 107 280 128 281 303 237 2 73 325 197 264 232 125 247 153 167 182 302 144 45 274 145 318 239 311 300 172 216 305 129 187 248 326 262 306 205 298 225 290 240 110 317 242 90 198 279 40 159 162 31 176 276 42 255 80 54 64 39 87 316 124 209 236 258 283 200 105 103 207 27 123 188 310 231 227 192 61 96 135 150 15 44 282 299 113 56 266 313 126 23 95 194 55 327 166 168 314 6 29 190 312 7 203 233 65 101 189 50 177 224 33 181 24 9 165 254 86 186 71 119 257 155 261 234 173 142 289 91 52 252 59 223 201 62 151 89 138 226 297 127 158 301 114 81 183 222 229 106 163 293 146 286 104 220 75 38 309 267 25 88 206 18 10 157 118 78 268 147 230 296 169 265 122 152 51 131 137 67 68 139 307 58 85 294 63 195 74 292 148 272 76 20 121 219 77 133 246 161 84 218 117 66 97 37 26 21 13 116 249 130 69 174 175 108 304 28 47 193 140 251 278 156 79 250 115 179 3 43 32 35 185 319 191 11 315 196 98 16 263 14 244 5 149 320 275 111 178 48 160 241 270 12 184 60 136 53 291 199 164 34 180 109 41 287 83 36 221 171 8 70 243 141 100 212 99 17 1 82 202 245 102 19 120 22 > 53 1 -0.18 10 0.44 11 0.42 14 0.3 15 0.3 16 0.06 17 0.3 18 0.57 19 -0.14 2 -0.18 20 -0.14 21 0.3 22 0.28 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.54 28 0.57 29 -0.15 3 -0.56 30 -0.15 31 0.18 32 -0.15 33 0.09 34 0.06 35 -0.15 36 0.18 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 5 -0.57 54 0.37 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 69 0.15 7 -0.66 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 8 -0.66 9 -0.73 > 11.2 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 6 19 23 24 29 30 35 rings 6 20 25 26 31 32 36 rings 6 3 8 11 17 21 22 rings 6 33 37 38 39 40 41 rings 6 7 10 12 14 16 18 rings > 41 > 0 > 2 > 0 > 0 > 0 > 1 > 4 > 042EF53300000004 > 125.8325 > 50.75 > 10074138 170 17544176643027437136 10439779 11 18262510373838492882 10581848 197 17898258729087565530 10653451 467 18412260637243941690 11093857 5 17970924481198004371 11112241 14 18270681008353835577 11505856 67 10513716582491579386 12522641 24 18340211774573930897 13383668 262 17200485689269151511 13533116 47 18337957796911119949 14068700 686 18126005107818201831 14565420 104 18341040929983117865 15001296 14 18413386532371105271 15297060 5 17824289130971966814 15968369 26 17603868944157145819 21049683 118 17841971559080888400 21703447 108 18340199704988335145 23559900 14 18188225267958139213 4058900 60 18268157620314963176 4073 2 18339645672024895125 54728670 133 17329987409981026232 6086070 43 18055636110184875717 6697151 62 17979610387003129637 86090 222 18044685145701427210 9961470 85 18260822739480503571 9962374 69 17846210038745238375 > 809.08 15.56 7.14 2.98 36.31 1.94 -0.36 -9.43 1.38 -16.85 5.4 -3.08 0.91 2.41 > 1728.174 > 446.2 > 2 5 10 $$$$