65277476 -OEChem-04252410163D 33 34 0 1 0 0 0 0 0999 V2000 2.4662 -1.3252 -1.5393 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -1.5429 -0.4622 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3688 -3.7010 0.8723 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6333 -0.0662 0.4958 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5720 -0.2835 -0.8374 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0718 -1.2571 0.4846 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7452 0.0267 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0498 -2.4537 0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2632 0.8397 1.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8569 0.4145 -1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2420 -0.9488 -0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8930 2.0405 0.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4867 1.6155 -1.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9436 0.2694 0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0046 2.4284 -0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6491 1.2477 1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2324 2.6960 0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6239 -1.1616 1.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8395 -2.2626 1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5409 -2.5815 -0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2020 -2.1937 -1.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1844 0.5486 2.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4836 -0.2036 -2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0563 -4.4485 0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9298 -3.6112 1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2970 2.6734 1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5780 1.9155 -2.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7343 1.1600 0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4483 1.0235 2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4960 3.3629 -0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4460 2.9675 -0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7788 3.3822 1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1601 2.8372 0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 2 11 1 0 0 0 0 2 21 1 0 0 0 0 3 8 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 11 2 0 0 0 0 4 14 1 0 0 0 0 5 14 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 12 1 0 0 0 0 9 22 1 0 0 0 0 10 13 2 0 0 0 0 10 23 1 0 0 0 0 12 15 2 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 16 1 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 M END > 65277476 > 0.6 > 1 297 159 97 282 98 261 301 130 264 172 44 228 289 176 68 173 279 253 206 174 45 221 204 276 294 189 247 161 304 43 120 305 150 208 280 48 62 307 186 249 292 101 29 168 145 258 60 262 165 139 268 209 33 198 306 192 102 205 122 34 41 226 169 103 248 113 64 184 242 201 211 56 234 218 231 83 35 114 220 119 53 152 108 95 207 160 67 177 140 210 66 239 274 86 105 156 278 272 271 241 125 202 116 115 216 219 284 93 196 179 109 137 23 260 50 277 195 237 151 19 257 191 24 88 267 217 299 212 39 118 269 290 188 94 199 54 135 15 214 46 213 148 266 27 311 230 59 121 238 300 18 255 52 233 142 175 222 295 308 303 215 155 293 275 227 166 124 14 100 104 185 84 283 223 123 167 158 42 285 153 302 17 92 254 265 187 12 298 229 37 180 81 58 225 69 134 232 259 170 312 181 286 194 287 136 11 51 281 111 71 107 131 197 246 96 40 49 99 251 200 13 36 235 31 171 72 244 146 127 236 61 80 138 55 129 203 143 149 82 110 76 144 28 190 245 32 73 63 224 291 112 162 87 157 65 74 10 3 296 243 26 273 240 256 288 193 252 250 16 270 309 79 147 6 141 133 5 89 263 128 163 310 91 9 78 183 126 70 182 85 47 154 132 8 75 90 57 4 38 178 164 30 7 20 25 117 2 21 106 77 22 > 24 1 0.18 10 -0.15 11 0.46 12 -0.15 13 -0.15 14 0.34 15 -0.15 16 0.18 2 -0.85 21 0.4 22 0.15 23 0.15 24 0.36 25 0.36 26 0.15 27 0.15 3 -0.99 30 0.15 4 -0.57 5 -0.51 6 0.51 7 -0.14 8 0.27 9 -0.15 > 5 > 8 1 17 hydrophobe 1 2 donor 1 3 cation 1 3 donor 3 2 4 11 cation 3 4 5 14 cation 5 1 4 5 11 14 rings 6 7 9 10 12 13 15 rings > 17 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 03E40E2400000001 > 26.6036 > 40.83 > 10165383 225 17902826005298418885 10608611 8 18342742935644220328 10670039 82 17831306360985820892 11221954 11 18343297098110865472 11615756 256 18342182197657628384 11725454 13 16590526992185571421 11759241 127 17986668379552998502 12173636 292 18337391548238426277 12500047 106 18334577906594013558 13294875 104 18119800318757533946 13764800 53 18410300211193540257 14250199 8 17845089571597841620 14787075 74 18201434797002720801 15295992 7 18267313027458275355 18186145 218 18198906907230836853 18219364 16 18338525144341723545 18981168 100 18270693055341526668 19765921 60 18127111010309386913 20510252 161 18338795727534423187 20600515 1 17536307390535588215 20645477 56 18409738352135457730 21486144 27 18271530809923580412 21524375 3 18266458698629308631 22079108 93 18270409291611503649 22182937 141 18342179981132523209 22749437 52 18271514390633425184 22956985 138 15447200311368838026 23419403 2 12019214971414717322 23557571 272 18192436496202870206 25 1 18054799377071107375 2748010 2 18202009866926420918 3082319 5 16486398889621389645 3187 122 17831283270433742977 474 4 18200868474608740216 495365 180 17537425233436867533 6049 1 18200332020814664830 621550 34 17984994944673659982 633830 44 18057886832030159401 6442390 28 18265068954945136715 74978 22 18412262796742326282 7615 1 17095803338650397390 7808743 9 18187944884167054348 8050 44 18343013419694450264 81228 2 18189068645021986003 84936 182 17833543497105150797 9981440 41 17772722048851862698 > 333.78 6.45 3.39 1.38 4.03 1.34 0.35 -4.23 -0.09 -1.39 -0.98 -0.13 -0.08 1.81 > 681.4 > 195 > 2 5 10 $$$$