70031129 -OEChem-04242417573D 72 76 0 1 0 0 0 0 0999 V2000 4.0912 -0.8067 -4.2552 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3260 -0.1818 -0.0841 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3566 0.3234 -2.0999 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2560 2.7125 1.5483 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1482 -0.9116 2.5928 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0785 -1.9847 1.6623 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2805 -1.0024 1.2892 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2942 -4.3816 1.7904 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3156 0.8858 -0.9842 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5400 2.3701 0.1072 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0598 0.5491 0.7503 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0263 1.5040 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9699 -0.0610 -0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1723 -0.6485 -1.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1804 0.3661 -2.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2711 3.1245 1.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6185 1.1880 -0.2833 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2851 3.5016 0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1055 1.3650 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0591 -0.5128 0.0318 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9296 0.8103 -1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2312 2.1430 0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1791 1.5713 -0.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9154 0.1830 -1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5416 2.4252 2.9448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9952 4.3732 2.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3180 2.1539 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3775 -0.5289 1.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1929 -2.0269 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0925 2.1717 -1.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5037 -0.5285 -2.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1583 -2.6283 0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6831 1.4394 -2.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3337 -2.8578 -0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3776 0.0947 -2.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2814 -3.9969 0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4596 -4.2561 -0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4460 -4.8397 0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7945 -3.1016 2.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6703 1.1333 1.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5308 2.3928 -0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3385 1.8515 0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6083 -0.8408 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6374 0.7198 -0.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6332 -1.5419 -1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8585 -0.9696 -2.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5883 -0.0967 -2.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7092 1.2199 -2.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4345 1.4498 -1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7777 4.0899 -0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5551 4.2070 1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3482 2.4295 0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3679 0.8442 0.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3805 -0.1508 1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7556 3.0656 3.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2387 2.1967 3.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0886 1.4769 2.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7091 4.1162 3.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2809 5.0923 2.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5490 4.8775 1.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8125 2.5652 0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1105 1.9788 1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9110 1.1651 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3316 3.2287 -1.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3015 -1.5875 -2.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3654 1.9392 -3.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4400 -2.4417 -1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7204 -1.6166 3.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2158 -4.8872 -1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5467 -5.9174 0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7193 -3.0497 3.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -3.0215 1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 17 1 0 0 0 0 2 20 1 0 0 0 0 3 21 2 0 0 0 0 4 22 2 0 0 0 0 5 28 1 0 0 0 0 5 68 1 0 0 0 0 6 32 1 0 0 0 0 6 39 1 0 0 0 0 7 28 2 0 0 0 0 8 36 1 0 0 0 0 8 39 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 21 1 0 0 0 0 10 18 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 18 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 21 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 24 1 0 0 0 0 20 29 1 0 0 0 0 20 54 1 0 0 0 0 23 24 2 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 29 32 2 0 0 0 0 29 34 1 0 0 0 0 30 33 2 0 0 0 0 30 64 1 0 0 0 0 31 35 2 0 0 0 0 31 65 1 0 0 0 0 32 36 1 0 0 0 0 33 35 1 0 0 0 0 33 66 1 0 0 0 0 34 37 2 0 0 0 0 34 67 1 0 0 0 0 36 38 2 0 0 0 0 37 38 1 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 M END > 70031129 > 1 > 1 248 210 135 168 316 285 164 218 178 190 268 167 284 229 75 151 216 283 295 227 290 142 231 174 110 144 118 274 271 160 48 220 317 57 291 239 100 104 205 247 310 208 36 260 84 173 301 319 289 139 312 280 320 124 128 300 194 105 303 233 113 234 241 253 252 74 256 97 175 288 206 188 287 125 63 163 240 184 202 318 244 153 40 308 146 221 279 282 315 275 109 148 191 76 177 304 170 272 158 257 79 258 255 35 140 238 119 297 270 266 69 222 116 91 106 182 114 313 296 214 127 138 55 261 306 242 126 169 24 264 299 263 133 131 92 95 219 43 32 134 215 121 47 286 159 96 307 183 277 186 181 292 108 41 66 149 16 99 235 251 44 211 30 187 77 179 143 185 150 176 278 122 273 199 25 209 225 302 82 23 94 165 294 237 321 120 196 298 123 38 70 29 161 117 129 14 305 58 180 245 228 80 276 230 115 65 85 198 293 73 166 34 281 59 213 314 309 197 53 102 189 154 90 250 269 262 223 19 311 204 88 83 249 267 156 78 11 46 107 9 171 246 192 112 145 147 132 27 21 136 52 26 6 33 67 232 193 49 10 141 203 60 15 226 200 81 61 259 45 13 265 217 54 152 157 207 93 236 137 71 31 42 155 64 103 28 212 20 101 243 195 68 87 162 18 72 86 50 17 98 201 22 254 130 51 172 12 89 39 37 2 7 8 224 56 62 4 3 111 5 > 40 1 -0.18 10 -0.48 11 0.06 12 0.3 15 0.3 17 0.34 18 0.3 19 0.06 2 -0.56 20 0.57 21 0.57 22 0.57 23 0.12 24 -0.14 28 0.66 29 -0.14 3 -0.57 30 -0.15 31 -0.15 32 0.08 33 -0.15 34 -0.15 35 0.18 36 0.08 37 -0.15 38 -0.15 39 0.56 4 -0.57 5 -0.65 6 -0.36 64 0.15 65 0.15 66 0.15 67 0.15 68 0.5 69 0.15 7 -0.57 70 0.15 8 -0.36 9 -0.66 > 9.6 > 14 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 5 7 28 anion 4 16 25 26 27 hydrophobe 5 6 8 32 36 39 rings 6 23 24 30 31 33 35 rings 6 29 32 34 36 37 38 rings 6 9 11 12 13 14 15 rings 7 2 10 17 20 22 23 24 rings > 39 > 2 > 1 > 0 > 0 > 0 > 1 > 2 > 042C971900000001 > 120.701 > 71.278 > 10074138 170 17475767210646951985 10169797 241 18342186561312135809 10305334 12 17981862423793753640 11443803 9 16662353903714660828 11488393 25 18114190696247291307 11763715 3 17838624357849308546 12422481 6 17749934670023163811 13009979 54 17691411815263429862 131258 43 17979651039549561910 13165054 342 17901666291784552344 133893 2 16812120311048120326 14004853 49 17898571135991414448 14028597 1 17917986196108207744 14705955 166 16473422780098069280 14955137 171 18267581300027953286 15001296 14 17489595584481129117 15775530 1 17622459650062986276 15927050 60 18125140874551466290 17913733 40 18338507651345836193 19319366 153 18408889563476641591 19611394 137 18189606147410587794 20775438 99 17774155841641456287 21716022 299 17975438831555785126 21796203 349 18197795314208828083 23559900 14 17604704461677916127 376196 1 17486197109703545360 44280117 145 17118614571718188774 44802255 64 16375845337134377982 57527452 28 18114185190922215446 6669772 16 18269264820202652256 6673363 416 17910396088235560910 6679774 75 17895747509091546818 86090 222 18266194996427475723 9896288 288 17042314516417040952 > 753.42 12.78 5.75 3.31 29.62 4.45 -1.9 -2.75 0.07 -9.55 4.56 -4.13 -0.17 0.74 > 1620.662 > 414.5 > 2 5 10 $$$$