23509287 -OEChem-04192422183D 48 48 0 0 0 0 0 0 0999 V2000 -4.2171 -1.7588 0.3935 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8819 -2.3452 0.5763 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.1578 -2.0750 1.4792 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7864 -1.9322 -0.9505 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2279 -0.0472 -0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2035 0.3234 -1.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6733 0.2665 -0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7504 -0.1341 0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 -0.0008 -1.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1769 0.1458 -0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2891 0.3264 -2.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2055 -0.2850 0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7239 -0.0607 -1.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6503 -0.0025 0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2472 0.6546 -0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9294 -0.0361 0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6769 -0.4521 1.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0269 2.0212 -0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4009 0.6537 1.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4986 2.7109 0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1856 2.0272 1.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9931 0.4876 0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1459 -1.1182 -0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4261 -0.2240 -2.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2806 1.3928 -1.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7585 1.3429 -1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8873 -0.2378 -1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4264 0.5510 -0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2827 -1.0676 -0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6478 -1.2038 0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5692 0.4013 1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3626 -0.3899 -1.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2899 1.2161 -0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0382 -0.2201 -3.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2210 1.3854 -2.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9993 0.2332 1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0924 -1.3584 0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6970 -1.1454 -1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3927 0.1659 -2.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8588 -0.5073 -0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7732 1.0725 0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5225 0.0599 2.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6088 -1.5307 1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6891 -0.2258 1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5198 2.5880 -1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9339 0.1545 2.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3360 3.7813 0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5524 2.5647 2.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 16 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 19 2 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 20 21 2 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 M CHG 1 2 -1 M END > 23509287 > 1 > 2 257 252 30 155 288 64 9 174 255 254 104 290 213 101 351 191 14 315 88 224 298 312 324 100 332 337 320 8 241 140 171 230 208 196 349 17 3 16 214 316 304 327 302 118 164 50 306 72 323 293 52 55 96 159 153 168 189 7 227 21 319 195 275 47 32 198 328 281 231 246 335 289 42 322 185 59 285 277 103 297 265 161 58 200 39 108 165 314 317 169 296 243 41 228 295 80 78 352 45 99 267 276 37 38 184 299 221 143 303 301 176 86 233 334 160 326 79 97 271 178 61 321 26 333 48 308 123 75 166 292 258 69 310 34 229 266 264 19 269 199 18 25 93 236 13 250 220 70 360 22 350 173 57 193 270 272 311 62 287 330 284 248 356 11 102 110 95 359 15 27 43 130 115 235 29 182 240 119 146 65 309 247 259 127 10 239 71 162 156 28 137 253 262 209 139 98 201 1 261 263 338 331 170 113 68 218 216 197 282 67 36 54 180 63 226 256 49 105 149 76 20 225 179 77 144 232 125 283 342 94 138 339 353 157 154 268 188 325 222 114 347 234 56 35 313 134 238 187 355 172 131 132 135 117 244 215 151 206 278 83 81 87 300 345 5 186 354 53 4 121 307 107 92 280 346 133 181 24 74 91 111 279 274 46 129 116 217 219 33 84 141 305 251 147 210 122 291 85 109 23 341 294 237 340 12 126 183 31 344 273 82 90 136 203 106 211 128 73 152 167 286 148 194 6 329 318 150 66 124 175 89 223 357 142 60 358 44 260 245 120 343 336 242 204 207 145 40 158 51 212 112 177 348 163 202 205 190 249 192 > 15 1 1.46 13 0.14 15 -0.14 16 -0.01 18 -0.15 19 -0.15 2 -0.82 20 -0.15 21 -0.15 3 -0.82 4 -0.82 45 0.15 46 0.15 47 0.15 48 0.15 > 11 > 6 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 4 1 2 3 4 anion 6 15 16 18 19 20 21 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0166B92700000002 > 26.9223 > 30.515 > 10 15 17561083596961732364 11135926 11 12973878183405000648 11315181 36 17967812760169608213 12091667 2 16081365229273039284 12596602 18 18261110803174207928 12895837 130 11023834976286305419 14729087 3 15482381003181944736 14849402 71 18263086681942512428 15021287 119 17240485819160454588 15183329 4 16515680053518021330 15716309 27 17167865262205237700 17093844 174 17917423216448275180 1754908 1 18187351135920648760 17780758 139 18334576832556653973 17870717 6 12252185203704631197 18927931 339 15140684652502775092 20281389 69 16558747906476325596 21095123 145 18343301509790988270 21307412 95 12108655007813959305 21360442 43 10015567429497098388 21756936 100 17918269844469855062 22288116 15 9367334951851605624 27216 239 17561092371854581957 2838139 119 12607401109739163874 328310 18 11743842460405457279 328310 630 14261344800162478282 3663271 9 18410291390132567674 4169191 19 14620788328526946704 4938544 92 18261955133172201397 5104073 3 18200601285094098294 6431902 208 15574714677624666736 9953998 17 18411420596220248921 999808 66 15864074243928713720 > 418.41 23.06 2.09 1.77 74.69 0.21 -0.21 -2.32 12.61 -5.83 0.85 -1.3 0.01 -0.4 > 813.054 > 252.1 > 2 5 10 $$$$