45880546 -OEChem-04242419413D 40 41 0 1 0 0 0 0 0999 V2000 2.3443 0.6569 0.2622 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2926 -2.3610 -1.0753 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3331 2.5561 -0.4405 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.3129 2.3036 1.4868 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7181 -1.5357 1.0428 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5728 1.9131 0.3230 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.6591 -1.9934 1.1157 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5662 -1.2111 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6945 -3.5049 0.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4472 -1.5576 -0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2972 -1.0517 2.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1403 -0.0255 0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8408 -1.6651 -1.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5023 -0.5489 -0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9888 0.7061 -0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4361 1.3994 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6895 -0.9336 -1.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6831 -0.5846 -1.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2633 0.2522 -1.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4819 2.7609 0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2896 0.6807 -0.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5691 3.7442 -0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0125 -1.8656 2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3129 -3.8154 -0.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0873 -4.0296 1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7180 -3.8882 0.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8523 -0.0826 2.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3838 -0.9568 2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0743 -1.7670 3.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9100 0.3107 1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4121 -2.5744 -1.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9016 -1.2857 -2.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0636 -1.4163 -1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5100 3.1403 0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1921 2.7387 1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9189 0.7961 -2.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2313 1.0235 -1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5234 3.4224 -0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6432 4.7409 0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8518 3.8165 -1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 10 2 0 0 0 0 3 6 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 14 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 15 1 0 0 0 0 12 30 1 0 0 0 0 13 17 2 0 0 0 0 13 31 1 0 0 0 0 14 18 2 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 18 21 1 0 0 0 0 18 33 1 0 0 0 0 19 36 1 0 0 0 0 20 22 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 M CHG 2 3 -1 6 1 M END > 45880546 > 0.8 > 3 216 133 257 232 210 219 244 303 155 60 269 109 148 233 247 138 135 65 180 129 81 275 201 305 250 217 96 2 220 52 235 106 143 226 295 202 19 281 50 72 225 282 152 230 224 241 31 75 77 132 161 285 237 115 261 85 311 267 67 227 308 154 279 184 59 70 254 63 134 125 61 274 214 307 238 119 13 172 128 121 112 99 7 240 273 209 213 101 262 317 218 189 5 203 92 139 113 111 170 141 280 263 312 49 298 313 291 21 318 147 277 88 47 228 314 48 62 188 276 268 223 83 264 315 26 64 23 98 124 162 51 58 300 71 35 265 193 167 248 104 25 198 17 253 289 221 4 234 28 179 156 130 116 181 123 46 266 157 222 211 259 245 146 82 306 251 90 197 66 69 110 239 40 120 164 299 208 74 107 272 127 160 192 114 118 293 271 185 200 16 171 79 316 91 243 149 174 304 204 57 309 168 80 182 73 137 153 301 105 76 231 97 15 103 178 18 38 165 131 36 215 43 27 117 260 246 8 140 166 190 199 41 173 255 93 20 287 205 294 78 55 126 10 87 229 302 296 14 159 39 207 258 236 187 150 145 278 89 297 94 11 34 9 142 310 108 283 24 42 256 175 29 44 288 163 30 195 86 151 37 54 84 102 196 252 286 158 1 284 33 144 242 136 169 22 206 122 56 12 53 212 100 176 292 68 290 177 183 186 194 249 270 95 45 32 191 6 > 26 1 -0.28 10 0.71 11 0.3 12 -0.15 13 -0.15 14 0.05 15 0.13 16 -0.04 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.18 21 -0.15 3 -0.52 30 0.15 31 0.15 32 0.15 33 0.15 36 0.15 37 0.15 4 -0.52 5 -0.66 6 0.91 7 0.44 8 -0.14 > 6 > 8 1 1 acceptor 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 1 3 anion 1 4 acceptor 5 1 14 16 18 21 rings 6 8 12 13 15 17 19 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 02BC14E200000003 > 55.9057 > 40.679 > 10670039 82 17396997124688347044 11221954 11 18265621055489434068 11615756 256 18190189068908628484 11640471 11 18188469325111259867 12173636 292 18336269032591947359 12363563 72 12967123891600958822 12506688 2 8574445209549446782 12633257 1 18261382330916743300 12788726 201 18338221787229696219 12892183 10 12324244979269447750 13122387 1 17976543041535293468 13464514 151 18410300172903188558 14123250 116 18340486759180063937 14251764 38 18194957672450591120 14429115 67 10809349936221256625 14955137 171 17827352177194403306 15295992 7 18260839167582275338 15534591 1 18409172108164088659 15664445 248 16049510367329606037 17980427 23 18053347008542944650 1813 80 17186715022779671155 19930381 70 16973081566884861169 21041028 32 17036409579849010443 21095088 737 17839454832266746660 21524375 3 18040994033611499019 21864079 5 18411132541474843025 22182937 141 18336837488555850585 22749437 52 18120087536021272676 23227448 37 18340491153079119093 23419403 2 15232140247659831962 23557571 272 17757554423217126514 25 1 18336271141383894982 25265897 201 17701851892748775741 2637199 183 18267314144250135227 469060 322 16516813748273684011 474 4 18337104549843842291 526903 126 18265606761748407365 5895379 119 17986665974666835168 59027123 10 18060422447403126156 6328613 192 18116429444563400804 6442390 28 18189074052612782283 7399639 24 17764039360341556922 81228 2 17316213711175927266 9981440 41 18196358428683696034 > 419.31 7.84 3.87 1.59 2.02 1.66 0.2 6.72 -1.98 -0.36 0.86 -0.57 -0.54 -0.14 > 887.977 > 236.2 > 2 5 10 $$$$