67217331 -OEChem-04232418233D 81 84 0 1 0 0 0 0 0999 V2000 3.8248 -3.0358 -0.2631 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3245 0.7709 0.7507 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2069 -4.4065 0.6420 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0687 -2.9673 -1.2557 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9055 -1.0159 -2.8488 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6847 4.4369 -1.3436 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5720 -0.9945 -1.0432 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8433 -2.3415 1.7733 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3804 -0.9880 1.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1943 -2.2237 2.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 -1.0751 0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7700 -0.7879 -0.8169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1593 -1.4160 0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6839 -0.6842 -0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1785 -1.4707 1.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2496 -1.5300 -1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6339 -3.5700 3.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2176 -1.1506 3.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5597 -1.6887 0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8959 -3.3950 0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6858 -1.8190 -0.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2863 -0.8306 -2.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4138 -0.1446 0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6046 -1.0872 -2.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7046 -0.3475 -1.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1198 -1.2271 -0.7408 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5379 0.4566 -1.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 0.9252 -1.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0999 1.3276 2.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7610 1.0203 -2.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9703 2.0102 -0.9862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9802 -3.9435 -1.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9439 2.2814 1.9647 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4958 2.2004 -2.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7050 3.1902 -0.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9677 3.2853 -1.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6454 1.8230 2.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1681 3.6270 1.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5711 2.7101 2.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0938 4.5140 1.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7953 4.0554 1.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0844 5.5063 -0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0893 -2.6890 2.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2695 -0.2493 1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1474 -0.6001 0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9663 -1.9389 1.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3269 -1.7629 2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8982 -3.9433 3.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5944 -3.4749 3.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7627 -4.3272 2.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4036 -1.3022 4.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1631 -1.1746 4.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1234 -0.1459 3.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0346 -2.0284 1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7568 -0.4962 -3.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2074 -0.9653 1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3023 0.3878 1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1904 -0.9745 -3.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2795 -2.0334 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3359 -1.6325 -1.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8564 -0.4425 -0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5423 0.9108 -1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7225 0.0882 -2.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2607 1.2563 -1.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8842 0.5298 2.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9986 1.8528 2.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1923 0.1838 -2.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9836 1.9634 -0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7424 -3.5386 -2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0398 -4.0346 -1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3134 -4.9205 -0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4796 2.2682 -2.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2339 3.9943 -0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4617 0.7816 2.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1748 3.9956 1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4396 2.3531 2.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2680 5.5615 1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0415 4.7456 1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7921 6.3417 -0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9228 5.2370 0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1671 5.8585 -1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 32 1 0 0 0 0 2 23 1 0 0 0 0 2 29 1 0 0 0 0 3 20 2 0 0 0 0 4 21 2 0 0 0 0 5 25 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 13 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 8 43 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 17 1 0 0 0 0 10 18 1 0 0 0 0 10 46 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 25 1 0 0 0 0 13 15 2 0 0 0 0 13 19 1 0 0 0 0 14 21 1 0 0 0 0 14 23 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 15 47 1 0 0 0 0 16 19 2 0 0 0 0 16 21 1 0 0 0 0 16 24 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 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 54 1 0 0 0 0 22 24 2 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 25 28 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 33 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 34 1 0 0 0 0 30 67 1 0 0 0 0 31 35 2 0 0 0 0 31 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 37 2 0 0 0 0 33 38 1 0 0 0 0 34 36 2 0 0 0 0 34 72 1 0 0 0 0 35 36 1 0 0 0 0 35 73 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 > 67217331 > 1.4 > 2 5 93 282 167 291 155 255 18 55 309 104 313 335 342 165 140 254 338 211 250 110 231 82 148 120 101 133 264 83 67 347 137 225 244 312 226 171 334 339 61 46 134 321 233 263 177 106 146 276 126 234 139 94 131 7 152 116 62 129 343 170 185 277 156 43 253 85 71 119 163 284 259 121 308 159 149 150 294 302 124 238 257 306 118 25 189 202 331 295 273 72 304 130 346 166 98 111 114 187 108 142 322 161 203 176 191 60 293 181 127 188 318 240 261 239 105 151 92 157 199 99 256 160 169 208 73 251 235 258 271 23 230 316 249 216 266 201 310 42 243 26 90 28 33 158 182 34 207 198 297 132 29 49 333 286 141 3 87 237 272 86 248 269 74 214 14 222 35 128 123 206 314 332 228 4 324 209 320 241 79 215 221 345 19 323 232 145 102 168 285 311 267 319 162 153 246 298 115 78 197 76 242 283 252 45 296 224 179 270 265 173 290 21 340 289 236 227 17 200 220 330 144 275 184 305 192 1 24 336 97 32 292 57 223 268 143 245 315 183 100 300 122 210 96 213 84 30 193 66 54 174 329 37 91 65 195 327 196 260 279 80 39 212 48 9 52 175 50 274 40 219 204 307 20 262 218 77 337 68 47 88 125 6 136 113 317 75 303 95 299 301 341 186 287 89 56 63 325 178 81 31 112 190 135 8 326 109 229 280 328 194 172 147 70 138 13 103 247 69 107 154 10 44 344 205 38 36 22 11 278 27 117 288 281 53 64 217 164 58 51 41 16 180 59 15 12 > 50 1 -0.43 11 -0.18 12 -0.24 13 -0.2 14 0.06 15 -0.15 16 0.01 19 -0.11 2 -0.56 20 0.66 21 0.49 22 -0.18 23 0.28 24 -0.15 25 0.57 28 0.09 29 0.42 3 -0.57 30 -0.15 31 -0.15 32 0.28 33 -0.14 34 -0.15 35 -0.15 36 0.08 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 0.28 47 0.15 5 -0.57 54 0.15 55 0.15 58 0.15 6 -0.36 67 0.15 68 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 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 3 10 17 18 hydrophobe 3 14 26 27 hydrophobe 5 7 11 12 13 15 rings 6 28 30 31 34 35 36 rings 6 33 37 38 39 40 41 rings 6 7 13 16 19 22 24 rings > 42 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0401A7B300000002 > 126.1677 > 60.999 > 10675989 125 18267311000735475668 10721379 63 18186799188792652862 11421498 54 18200319947376856734 11763715 3 17772440547652018374 12128747 34 17486757594045292162 12156800 1 17846776291281044600 12166972 35 18187910751935131475 12741549 16 17687130480019151144 12788726 201 18201167589522044015 14028597 1 18338229479341783856 15219648 60 18129664247959944986 15328829 1 18410570695797333234 15351339 4 18126285483109341457 15484559 13 14819738652055219623 15781502 409 17330552558430306297 17627616 140 18409735096661693033 19315092 285 18259977180894756227 19319366 153 18266743665329807629 2132832 1 18338232661484756153 21814621 53 17313105225392028505 21927370 108 17971735706832798186 244849 19 15647062542283876225 25223398 141 17559117570943974267 469060 322 17754441366432848482 474144 1 18411136939526732937 5895379 119 18057054509869000780 > 824.14 12.67 6.68 3.36 12.16 6.04 -1.26 -3.14 1.45 -8.45 -1.65 -2.98 -0.03 -7.6 > 1762.883 > 458.2 > 2 5 10 $$$$