67217343 -OEChem-05062418113D 81 84 0 1 0 0 0 0 0999 V2000 -2.0182 -3.5175 -2.5236 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7954 -4.7832 -0.6161 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1424 0.8568 -0.8658 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1479 -2.2510 1.9419 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9075 -0.3733 3.2387 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0418 4.4017 0.5745 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5350 -0.6411 1.4054 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1258 -2.7309 -0.5583 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4476 -1.3316 -0.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0907 -1.1769 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4930 -2.6600 -1.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8206 -0.5700 1.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3635 -3.0900 0.9224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1284 -1.2988 0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1376 -1.6363 -0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2359 -3.8034 -1.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6112 -0.1443 0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3109 -3.9478 -1.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2399 -1.0157 1.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5430 -1.4806 0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6906 -1.2202 1.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2565 -0.1607 2.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7649 0.0403 2.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5882 -0.3319 2.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2860 0.0276 -0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0790 -0.5700 0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4113 1.1974 1.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6374 1.2003 1.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 -4.4581 -3.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8942 1.3600 2.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1887 2.1162 0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8635 1.0788 -2.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7022 2.4358 1.8852 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9966 3.1920 0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6521 1.9563 -2.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2534 3.3518 0.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3810 1.3858 -2.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7972 3.3429 -2.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2551 2.2020 -2.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6714 4.1591 -2.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4004 3.5886 -2.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5204 5.2997 -0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3234 -1.0757 -1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1375 -0.5764 -0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3297 -2.3688 -2.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1079 -1.8660 -0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0176 -2.3562 1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8211 -4.0784 1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4242 -3.1259 1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2925 -2.1509 -1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6373 -4.2177 -0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2117 -3.8144 -1.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7469 -4.7850 -1.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0235 -2.0002 -0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7214 0.3432 3.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1801 0.0248 3.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1196 -0.9454 -1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1339 0.5078 -1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2767 -1.5149 0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3355 -0.7151 2.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7624 0.1835 0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3897 1.5828 1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6344 1.0914 2.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0800 1.9664 1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2167 -4.5284 -2.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6968 -5.4373 -3.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0986 -4.1010 -4.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2643 0.6534 2.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2082 2.0193 0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6862 0.1218 -2.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7225 1.5566 -2.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6810 2.5544 2.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5849 3.8669 -0.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2582 0.3078 -2.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7820 3.7993 -2.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7342 1.7572 -2.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7842 5.2389 -2.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4765 4.2238 -2.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2782 6.0725 -0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3591 4.7988 -1.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6192 5.8078 -0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 29 1 0 0 0 0 2 16 2 0 0 0 0 3 25 1 0 0 0 0 3 32 1 0 0 0 0 4 21 2 0 0 0 0 5 23 2 0 0 0 0 6 36 1 0 0 0 0 6 42 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 18 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 23 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 15 50 1 0 0 0 0 17 21 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 20 54 1 0 0 0 0 22 24 2 0 0 0 0 22 55 1 0 0 0 0 23 28 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 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 30 2 0 0 0 0 28 31 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 33 1 0 0 0 0 30 68 1 0 0 0 0 31 34 2 0 0 0 0 31 69 1 0 0 0 0 32 35 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 36 2 0 0 0 0 33 72 1 0 0 0 0 34 36 1 0 0 0 0 34 73 1 0 0 0 0 35 37 2 0 0 0 0 35 38 1 0 0 0 0 37 39 1 0 0 0 0 37 74 1 0 0 0 0 38 40 2 0 0 0 0 38 75 1 0 0 0 0 39 41 2 0 0 0 0 39 76 1 0 0 0 0 40 41 1 0 0 0 0 40 77 1 0 0 0 0 41 78 1 0 0 0 0 42 79 1 0 0 0 0 42 80 1 0 0 0 0 42 81 1 0 0 0 0 M END > 67217343 > 1.4 > 1 45 219 335 128 193 54 88 241 272 255 340 154 248 196 324 120 211 180 284 281 23 136 297 55 220 173 81 257 12 149 148 121 159 186 200 310 235 249 126 215 206 319 62 334 240 247 252 34 328 99 329 106 332 194 280 266 105 89 157 113 49 41 260 304 76 201 189 147 300 185 213 236 94 264 244 87 67 96 230 312 44 268 299 86 78 156 253 90 256 25 311 93 288 307 286 190 331 265 326 250 61 327 150 261 9 212 308 30 303 277 170 267 305 132 40 262 141 109 71 282 232 296 183 342 26 125 146 165 161 270 53 239 130 195 24 217 274 246 184 69 337 60 290 123 58 245 218 330 102 321 227 152 178 234 216 98 223 68 28 199 114 287 51 116 251 118 77 197 134 104 42 11 166 188 151 221 289 339 101 57 139 271 233 229 158 17 82 259 314 43 187 222 237 258 164 129 317 27 144 301 117 273 226 214 72 283 336 198 298 177 254 50 124 323 209 174 208 275 111 169 37 333 167 320 91 205 238 75 153 119 263 276 142 20 309 207 168 85 14 293 285 83 228 294 64 74 107 143 138 21 95 292 182 225 313 204 269 231 31 318 176 112 63 291 202 19 66 224 163 171 210 115 92 110 80 338 242 36 325 162 5 73 70 140 322 15 179 16 306 278 108 181 135 341 172 122 59 175 6 29 97 133 302 8 22 35 243 279 203 52 192 131 79 316 7 191 33 65 56 160 315 84 48 46 103 295 32 100 3 145 38 155 4 10 127 13 18 137 39 2 47 > 50 1 -0.43 10 -0.18 12 -0.24 14 -0.2 15 -0.15 16 0.66 17 0.06 19 0.01 2 -0.57 20 -0.11 21 0.49 22 -0.18 23 0.57 24 -0.15 25 0.28 28 0.09 29 0.28 3 -0.56 30 -0.15 31 -0.15 32 0.42 33 -0.15 34 -0.15 35 -0.14 36 0.08 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 0.28 5 -0.57 50 0.15 54 0.15 55 0.15 56 0.15 6 -0.36 68 0.15 69 0.15 7 0.33 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 8 0.06 9 0.18 > 14 > 13 1 13 hydrophobe 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 3 17 26 27 hydrophobe 5 7 10 12 14 15 rings 6 28 30 31 33 34 36 rings 6 35 37 38 39 40 41 rings 6 7 14 19 20 22 24 rings > 42 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0401A7BF00000001 > 130.1693 > 66.075 > 10675989 125 17615978046329569341 11377469 6 18262501706394217515 11513181 2 17907583519387895429 11763715 3 17911511318229609338 12156800 1 17988654033445107637 12422481 6 17968948457335228800 12788726 201 18125734614824713503 13617811 41 17985833855198444775 14068700 675 18195228121723968079 14294032 229 18271541818642243681 15324884 4 17689748284746598347 15328829 1 18333448772550345515 15444296 7 18408046200052452889 17980427 23 18042694905797264089 18365409 1 18270666577670123997 2132832 1 18263362649694053964 25019877 29 18058161731321691487 25223398 141 18343576335583234123 27425 322 17488741164671982753 3388396 114 17831032577382706581 4058900 60 17699571334166093313 4066623 53 17985253330517701917 508180 173 16662299902320584519 581034 39 18269553849636498485 6086070 43 16226593213284196306 > 824.14 12.16 6.8 3.51 10.44 2.11 -0.93 0.76 4.1 -11.59 -5.33 0.73 0.48 -6.43 > 1766.208 > 456.9 > 2 5 10 $$$$