67217650 -OEChem-03282413393D 84 87 0 1 0 0 0 0 0999 V2000 1.0788 3.0756 2.6223 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0834 3.5372 0.6917 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4652 -0.1985 0.0219 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9760 -4.0509 1.8856 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6924 -1.1010 -2.3782 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2893 -2.8760 -0.0855 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1623 -1.5773 0.0161 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1025 2.4466 0.5575 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2999 0.9844 1.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4018 3.2419 0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1457 0.0307 0.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8646 2.4628 -0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0384 -0.9227 -0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3782 4.7307 0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9008 3.0885 1.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8214 -1.0334 1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0268 -0.0374 1.6408 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1975 -2.4793 0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0972 -1.5746 1.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6075 -2.5766 0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6908 -2.6136 -0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6663 5.4231 0.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9198 -3.1077 1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9942 -1.2097 -1.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8920 -3.1230 -0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2970 -0.9909 0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1562 -2.6162 -1.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4328 -3.2342 0.9926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4031 -1.6540 -0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0124 3.6377 3.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4310 -1.3313 -1.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6811 -2.3874 0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5909 1.1844 0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7370 -1.7419 -1.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9870 -2.7980 0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0149 -2.4752 -0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1112 1.9855 -0.8534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7705 2.3602 -0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0064 2.3552 -1.8571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3250 3.1045 -2.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5609 3.0993 -2.9497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2203 3.4740 -3.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2915 -2.5116 -1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5086 0.9949 2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2093 0.5796 0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2521 2.7684 0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6094 3.1600 1.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7182 2.0355 -1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6996 3.4771 -1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9725 1.8899 -1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2591 4.8549 -0.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5338 5.2329 1.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2698 0.5636 2.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6227 -1.1709 2.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1131 -2.9868 -1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8093 5.3591 2.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6352 6.4818 0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5342 4.9697 0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3299 -3.9335 -1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0224 -0.8364 1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3339 -0.6545 0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3073 -2.0995 -1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0808 -3.6704 -1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0683 -2.2107 -1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5165 -3.1526 2.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3819 -4.3011 0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3561 -2.8361 0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0982 4.7015 3.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9216 3.1011 3.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2656 3.5316 4.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2345 -0.7546 -2.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8965 -2.6600 0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0007 1.4147 1.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6326 1.4523 0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4872 -1.4557 -2.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1974 -3.3708 1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0659 2.0643 -0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0528 2.0670 -1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2804 3.3930 -2.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2577 3.3863 -3.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8731 4.0525 -3.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2429 -2.9117 -0.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4063 -1.4244 -1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1065 -2.9700 -2.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 30 1 0 0 0 0 2 15 2 0 0 0 0 3 26 1 0 0 0 0 3 33 1 0 0 0 0 4 23 2 0 0 0 0 5 24 2 0 0 0 0 6 36 1 0 0 0 0 6 43 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 14 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 24 1 0 0 0 0 14 22 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 53 1 0 0 0 0 18 23 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 19 20 2 0 0 0 0 19 54 1 0 0 0 0 20 23 1 0 0 0 0 20 25 1 0 0 0 0 21 25 2 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 24 29 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 34 1 0 0 0 0 31 71 1 0 0 0 0 32 35 2 0 0 0 0 32 72 1 0 0 0 0 33 37 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 34 36 2 0 0 0 0 34 75 1 0 0 0 0 35 36 1 0 0 0 0 35 76 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 38 77 1 0 0 0 0 39 41 2 0 0 0 0 39 78 1 0 0 0 0 40 42 2 0 0 0 0 40 79 1 0 0 0 0 41 42 1 0 0 0 0 41 80 1 0 0 0 0 42 81 1 0 0 0 0 43 82 1 0 0 0 0 43 83 1 0 0 0 0 43 84 1 0 0 0 0 M END > 67217650 > 1.4 > 1 161 300 333 228 274 352 355 84 11 44 160 190 301 337 139 193 307 212 226 368 214 124 3 302 334 279 136 367 194 339 65 123 306 174 361 269 209 90 278 317 243 173 336 152 172 210 108 299 107 176 321 222 178 346 345 347 159 252 76 296 311 169 283 42 380 271 372 14 78 289 58 272 128 315 131 80 198 332 211 335 215 348 91 60 249 224 171 121 350 349 141 143 94 98 130 358 206 330 267 57 353 120 167 122 327 223 103 257 356 270 292 156 63 133 12 313 298 85 105 294 377 205 220 293 241 110 147 54 41 371 229 175 216 238 369 266 75 149 157 338 254 325 363 207 9 323 237 227 10 135 304 232 375 312 240 5 109 25 96 68 379 48 342 148 284 197 235 340 186 260 264 137 351 183 151 155 177 145 213 208 354 239 280 95 201 291 100 31 111 182 140 79 359 316 179 290 112 320 343 24 255 89 297 275 322 376 62 230 362 36 319 51 378 305 117 115 364 114 357 303 196 166 225 251 245 218 328 277 69 181 309 184 261 67 70 236 247 282 258 326 50 344 248 2 146 102 66 163 82 287 370 217 288 53 188 263 374 87 97 26 268 170 253 331 39 219 202 234 273 113 281 20 360 38 233 59 49 259 221 168 242 262 189 64 200 93 32 56 324 101 195 52 34 106 246 73 341 71 310 308 187 47 162 154 250 142 286 99 373 28 158 191 150 74 164 45 329 295 132 15 23 72 314 265 119 185 19 86 165 17 27 276 180 366 144 92 129 35 204 256 125 285 244 138 203 231 13 126 134 4 365 88 43 81 37 77 318 6 40 61 153 83 192 8 104 29 55 116 30 18 21 16 33 22 118 46 127 199 7 > 50 1 -0.43 11 -0.18 13 -0.24 15 0.66 16 -0.2 17 -0.15 18 0.06 19 -0.11 2 -0.57 20 0.01 21 -0.18 23 0.49 24 0.57 25 -0.15 26 0.28 29 0.09 3 -0.56 30 0.28 31 -0.15 32 -0.15 33 0.42 34 -0.15 35 -0.15 36 0.08 37 -0.14 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 43 0.28 5 -0.57 53 0.15 54 0.15 55 0.15 59 0.15 6 -0.36 7 0.33 71 0.15 72 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 0.06 80 0.15 81 0.15 9 0.18 > 15 > 14 1 12 hydrophobe 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 3 18 27 28 hydrophobe 4 8 9 10 14 hydrophobe 5 7 11 13 16 17 rings 6 29 31 32 34 35 36 rings 6 37 38 39 40 41 42 rings 6 7 16 19 20 21 25 rings > 43 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0401A8F200000001 > 131.102 > 71.337 > 10165383 225 18118690920716259993 10581848 31 18339365167093757746 11445158 3 17846225504785600295 11513181 2 18057612169140300951 11578080 2 18333732429744924340 140371 6 18128549162764961946 14040221 97 18266171911348395080 14415360 78 18192710034761207853 15183329 4 16877946035951584594 15264996 154 17322693211140955215 15775530 1 18268135621117296358 15961568 22 17827635069852796461 15975801 100 17387125361031804349 18393751 57 17331398082640340608 19319366 153 16972807217607567729 21639891 77 18410860932006512194 25223398 141 17895762794631771677 42626532 9 17678197068482424123 508706 21 18261380149273661405 5171179 24 18409165540958262892 5776283 40 18262511481855256261 6086070 43 18339351990013027611 > 844.72 15.24 7.39 2.5 10.67 6.36 -0.29 -12.96 -4.62 1.98 1.25 -1.54 2.62 7.17 > 1803.969 > 469.6 > 2 5 10 $$$$