5281024 -OEChem-04192405383D 50 49 0 0 0 0 0 0 0999 V2000 5.1324 0.7689 -0.3893 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7318 -1.4540 -0.6100 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3777 -2.1682 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4392 -2.1875 -1.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4963 -1.1254 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5219 -3.2692 -1.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3567 -1.1570 1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6412 -3.1818 -0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5377 -0.1852 1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4570 -1.9262 -0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1184 3.3395 -0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0282 2.8682 0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5686 3.8480 -1.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5029 -0.3880 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5300 2.3698 1.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6122 -0.9694 0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6888 4.3072 -2.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0109 -0.9209 1.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3991 1.1931 1.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1200 0.2380 1.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2813 -1.9815 0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8156 -3.1623 -0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2502 -2.3358 -2.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8925 -1.2004 -1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1279 -1.2928 -1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0598 -0.1278 -0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9649 -3.2308 -2.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0438 -4.2529 -1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7186 -0.9455 1.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7403 -2.1761 1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2193 -3.3211 0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3202 -4.0301 -0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0976 -0.2882 2.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1458 0.8376 1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9845 -1.7936 -1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7003 4.1364 0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8145 2.5158 -0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6649 3.7004 0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5577 2.0782 0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1197 4.6824 -1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0028 3.0531 -2.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3325 2.1184 2.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 3.1757 2.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2596 -0.1326 0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2761 4.6675 -3.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3776 3.4853 -2.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2604 5.1231 -2.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8245 -0.8345 2.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4655 -1.8317 1.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7711 0.6391 -1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 50 1 0 0 0 0 2 14 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 14 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 16 2 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 17 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 15 19 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 20 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 3 0 0 0 0 M END > 5281024 > 1.2 > 16 125 20 170 94 299 336 124 141 1 89 164 38 225 147 318 320 280 213 56 338 142 19 154 361 211 343 197 12 175 134 276 185 342 171 117 71 244 119 261 28 66 313 156 355 193 247 75 182 65 25 116 40 32 191 63 319 238 184 96 24 218 199 83 34 4 143 341 201 99 256 231 87 17 3 266 259 351 31 131 157 332 345 72 200 130 359 229 37 14 73 161 308 301 95 262 68 97 80 21 204 220 270 78 152 52 82 322 84 159 329 127 223 317 277 27 158 61 102 214 323 219 334 160 227 331 245 69 290 316 108 321 279 62 77 85 58 105 293 340 104 294 137 118 246 242 148 91 186 43 310 107 241 228 179 126 103 295 258 305 302 51 122 190 291 88 298 315 169 354 6 233 352 172 9 2 121 284 328 346 253 110 151 335 47 192 337 113 194 76 136 282 15 234 26 86 230 188 189 250 363 268 347 226 275 54 187 333 339 5 183 18 362 149 81 269 106 13 79 248 138 286 8 70 23 203 133 274 178 35 59 239 67 236 289 46 132 30 360 167 48 115 205 42 44 263 356 74 128 353 254 163 325 364 288 53 367 64 209 267 145 265 45 240 348 150 208 123 140 93 165 50 311 344 307 139 222 101 33 306 22 350 278 216 146 11 177 173 303 207 314 112 252 296 251 271 153 90 297 312 210 202 120 324 243 129 309 255 232 10 36 100 55 217 237 114 111 349 41 168 273 357 166 60 300 215 98 264 135 155 49 327 283 181 221 144 260 235 212 292 29 249 285 195 7 365 180 224 92 326 272 257 39 198 358 206 57 330 304 174 196 162 281 287 366 109 176 > 14 1 -0.65 10 -0.29 14 0.66 15 0.2 16 -0.29 18 0.34 19 -0.2 2 -0.57 20 -0.2 35 0.15 44 0.15 50 0.5 8 0.14 9 0.06 > 12 > 5 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 3 1 2 14 anion 5 11 12 13 15 19 hydrophobe > 20 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0050950000000010 > 1.4125 > 25.431 > 11045515 52 18336261344309856435 14202776 33 18044968717507726422 14251751 93 18127700327194093634 14840074 17 18338538385804972937 18336668 15 18126845134253001265 20600515 1 18059303174298472503 238 59 16896796866340165125 26353 1 18189041152762198961 445580 44 18263063505765304464 5282940 2 17763750188113253025 > 399.85 7.29 5.77 2.23 11.02 6.01 -0.13 -4.79 0.1 -4.31 -4.57 -1.48 1.85 0.11 > 743.049 > 246.7 > 2 5 10 $$$$