67873713 -OEChem-03282420013D 76 79 0 0 0 0 0 0 0999 V2000 -2.2973 -2.2889 -2.6009 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5293 -3.3493 1.3574 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1479 0.3451 3.3252 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4372 2.5965 3.2162 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6137 1.1897 -0.0283 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7288 0.6487 -0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5857 2.4072 0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3210 -0.5190 -1.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9240 -0.6591 -1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5182 0.4064 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0910 2.2374 2.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6434 0.8769 -3.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1611 1.5674 -1.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0536 1.0991 -0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2808 -1.2759 -1.9773 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0841 2.0764 -0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3658 1.1585 2.9949 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0140 -1.7430 -1.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8009 1.8258 -3.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8168 0.3431 -3.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5424 1.2797 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9880 0.3321 -1.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6097 -0.8374 -2.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8376 -2.1601 -0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6214 3.3795 -1.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0087 -0.0997 0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0452 -1.9721 1.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5380 1.7858 1.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2841 -2.6687 2.8384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9016 1.4643 3.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2766 -2.6582 -1.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8229 -2.0608 0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5794 -0.5544 1.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6172 3.8859 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7835 -2.6739 2.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0755 3.0890 0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4200 -2.9575 0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4055 -3.0569 -0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3058 -2.4596 1.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1915 3.1542 0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5570 2.7854 0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5446 0.6870 0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0068 3.2029 2.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1588 1.9876 2.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0116 0.0238 -2.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8143 2.4058 -2.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8273 0.8859 -1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3578 2.0084 -0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0076 -2.1918 -2.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4734 0.1830 2.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8148 1.0798 3.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5348 1.3510 -4.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8603 2.0876 -3.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3450 2.7481 -4.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4595 -0.1811 -4.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4120 -0.3651 -3.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4767 1.1549 -4.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0257 0.6540 -1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3545 -1.4175 -2.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0354 4.0167 -1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8759 -0.7725 -0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1141 -1.9593 1.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9479 -2.5397 0.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0978 1.1792 1.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4907 -2.1810 3.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6475 -3.7009 2.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2865 -2.7381 -2.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6878 -1.7233 1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7295 0.1194 2.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2572 4.9006 -0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4081 -1.6433 2.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2875 -3.2213 3.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2919 3.4822 1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2719 -3.4415 -1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2623 -2.4016 2.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1968 0.5553 3.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 35 1 0 0 0 0 2 37 1 0 0 0 0 3 30 1 0 0 0 0 3 76 1 0 0 0 0 4 30 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 14 2 0 0 0 0 7 11 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 15 2 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 42 1 0 0 0 0 11 17 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 12 45 1 0 0 0 0 13 16 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 22 1 0 0 0 0 14 48 1 0 0 0 0 15 23 1 0 0 0 0 15 49 1 0 0 0 0 16 21 1 0 0 0 0 16 25 2 0 0 0 0 17 30 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 24 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 26 1 0 0 0 0 21 28 2 0 0 0 0 22 23 2 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 24 31 2 0 0 0 0 24 32 1 0 0 0 0 25 34 1 0 0 0 0 25 60 1 0 0 0 0 26 33 2 3 0 0 0 26 61 1 0 0 0 0 27 29 1 0 0 0 0 27 33 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 36 1 0 0 0 0 28 64 1 0 0 0 0 29 35 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 31 38 1 0 0 0 0 31 67 1 0 0 0 0 32 39 2 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 34 36 2 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 36 73 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 74 1 0 0 0 0 39 75 1 0 0 0 0 M END > 67873713 > 1.4 > 1 183 250 146 331 159 72 73 228 265 168 172 118 304 110 338 173 335 334 156 216 277 69 98 224 125 204 157 192 27 318 347 242 314 14 301 63 102 65 164 247 90 150 166 330 34 241 85 158 213 269 25 344 332 55 350 10 165 95 237 122 15 190 333 182 297 201 229 289 115 71 108 50 74 19 355 93 20 243 179 195 348 24 167 149 255 163 105 244 86 188 349 141 112 207 56 232 274 222 308 186 13 200 323 117 134 261 208 321 91 128 245 325 106 177 281 295 116 196 319 198 99 322 169 83 140 341 154 284 327 28 100 221 193 147 62 320 235 30 316 5 148 22 239 8 194 113 240 145 306 302 246 35 262 218 59 138 340 82 288 317 139 210 123 136 191 124 217 309 51 343 144 278 326 290 254 219 199 96 153 12 248 64 75 276 36 202 294 41 77 44 184 61 187 114 300 270 66 109 211 197 3 180 286 251 60 39 230 11 223 131 181 253 307 357 175 88 209 45 104 315 266 214 351 220 48 292 264 263 337 238 215 298 17 352 174 328 46 4 126 107 52 205 133 287 258 92 324 170 162 271 129 356 42 225 212 23 260 252 176 233 111 312 236 342 2 160 161 130 259 151 280 142 47 7 346 57 58 249 132 43 310 256 155 21 279 257 353 171 273 231 226 121 283 16 81 272 127 49 54 305 152 53 101 311 178 67 329 267 203 299 9 38 135 227 89 33 313 26 103 234 68 275 119 18 79 37 206 268 282 137 185 303 339 97 94 120 6 354 70 336 78 143 84 87 31 40 29 189 293 76 80 32 345 291 296 285 > 49 1 -0.57 10 -0.3 13 0.14 14 -0.15 15 -0.15 16 -0.14 17 0.06 18 0.57 2 -0.36 21 0.03 22 -0.15 23 -0.15 24 0.09 25 -0.15 26 -0.18 27 0.14 28 -0.15 3 -0.65 30 0.66 31 -0.15 32 -0.15 33 -0.29 34 -0.15 35 0.28 36 -0.15 37 0.08 38 -0.15 39 -0.15 4 -0.57 42 0.15 48 0.15 49 0.15 5 0.05 58 0.15 59 0.15 6 -0.15 60 0.15 61 0.15 64 0.15 67 0.15 68 0.15 69 0.15 7 0.26 70 0.15 73 0.15 74 0.15 75 0.15 76 0.5 9 -0.09 > 14 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 3 12 19 20 hydrophobe 3 3 4 30 anion 5 5 6 8 9 10 rings 6 16 21 25 28 34 36 rings 6 24 31 32 37 38 39 rings 6 6 8 14 15 22 23 rings > 39 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 040BABB100000001 > 93.9684 > 55.971 > 10079526 769 18267031553204796758 10677394 325 18262254235865449798 11285246 1 18057894743133215113 11578080 2 17458359536766759083 11828532 37 17130120204591967287 12166972 35 18268690762757000443 12655364 74 13776429570634427732 13636023 51 16370725916115404218 13751561 76 16443072668330624599 15001296 14 18130215064678533497 15264996 154 18335701577218365486 15419009 47 16555408577761908180 19311894 1 16986341316386592664 20764821 26 18051416158492249332 21772528 278 17540584418085904880 42767 46 18201722833803132485 437795 70 17845674598047149044 474144 1 18341037558570453641 513532 50 17703788137689746670 6086070 43 18040722429029051010 6700243 42 17199949178391126478 > 774.14 14.77 4.62 4.12 10.74 0.85 0.4 -5.5 -8.02 -6.44 1.16 -0.82 -0.97 -5.77 > 1653.701 > 430 > 2 5 10 $$$$