5280352 -OEChem-05062421573D 79 82 0 0 0 0 0 0 0999 V2000 -7.0275 0.9543 -0.7859 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9070 0.4357 -3.4023 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1557 1.0062 1.4791 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4218 2.5676 -2.8195 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6723 -3.4506 -2.8564 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6658 -0.7776 -0.9725 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8494 -0.4773 1.7763 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5659 2.4834 1.3130 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0404 -2.8788 -0.6962 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3616 1.0645 -0.3360 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7588 1.8263 1.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9376 0.3158 1.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7454 2.3582 0.9348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0693 -0.4145 1.7811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8534 2.7991 -0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6557 -1.7686 1.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4386 3.2032 -0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2784 -1.7781 1.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2678 2.9926 0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4623 0.0776 1.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0902 2.8397 -1.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5396 -2.9522 1.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7983 3.7463 -2.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0679 0.3434 0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3675 1.5569 -1.9825 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 -2.7906 1.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6722 3.1967 0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2615 -3.2944 0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6185 2.2979 0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 -4.3305 0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0611 2.3935 0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5076 0.8079 0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6605 1.6119 -2.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6306 1.2426 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5490 -4.5245 -0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6944 -3.5708 -1.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5270 0.3481 -0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8439 -5.0303 1.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8017 3.5153 0.8659 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0432 0.7884 -0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4628 -5.4299 -1.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8515 3.3902 1.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6503 -6.6943 -1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7202 2.3176 1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4941 2.0902 2.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1174 -0.1794 1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9379 2.2329 2.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0979 -0.6456 2.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5274 0.9947 2.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9518 3.0497 -0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0501 3.6905 -1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9793 -3.8793 1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0920 -3.0518 2.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2637 -2.8638 0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8772 3.8991 -2.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3083 4.7117 -2.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4847 3.0622 -2.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0212 -0.5680 -0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4921 1.1286 -0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4136 0.6952 -1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5503 1.3888 -2.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0066 -3.1953 2.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9541 4.1603 0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7168 -2.1549 -0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4341 0.7193 -0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1402 -4.3075 2.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1108 -5.7158 2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7468 -5.5979 1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4593 4.5086 0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2910 0.1816 0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2078 0.1752 -1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7487 1.6208 -0.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0164 -5.0632 -2.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9650 1.2417 -0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7520 0.4595 -3.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3596 4.2786 2.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2218 2.4366 2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3576 -7.3287 -1.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1031 -7.1390 -0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 1 74 1 0 0 0 0 2 33 1 0 0 0 0 2 75 1 0 0 0 0 3 32 2 0 0 0 0 4 33 2 0 0 0 0 5 36 2 0 0 0 0 6 37 2 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 7 46 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 8 47 1 0 0 0 0 9 28 1 0 0 0 0 9 36 1 0 0 0 0 9 64 1 0 0 0 0 10 29 1 0 0 0 0 10 37 1 0 0 0 0 10 65 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 14 2 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 17 19 2 0 0 0 0 17 23 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 20 24 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 25 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 32 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 33 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 28 2 0 0 0 0 26 62 1 0 0 0 0 27 29 2 0 0 0 0 27 63 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 35 2 0 0 0 0 30 38 1 0 0 0 0 31 34 2 0 0 0 0 31 39 1 0 0 0 0 34 37 1 0 0 0 0 34 40 1 0 0 0 0 35 36 1 0 0 0 0 35 41 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 39 42 2 0 0 0 0 39 69 1 0 0 0 0 40 70 1 0 0 0 0 40 71 1 0 0 0 0 40 72 1 0 0 0 0 41 43 2 0 0 0 0 41 73 1 0 0 0 0 42 76 1 0 0 0 0 42 77 1 0 0 0 0 43 78 1 0 0 0 0 43 79 1 0 0 0 0 M END > 5280352 > 1.2 > 2 311 186 130 123 103 84 328 269 279 265 184 256 194 171 287 189 11 16 344 220 324 234 346 168 62 335 30 117 260 200 140 76 224 199 330 73 277 173 167 17 294 354 155 108 120 54 203 64 98 336 162 83 270 182 148 341 244 94 298 314 141 49 59 218 316 355 342 20 303 128 214 217 235 296 246 86 309 264 295 308 239 176 219 142 276 135 225 93 333 205 163 157 274 124 353 326 293 87 258 113 249 318 195 339 138 285 243 69 114 297 1 345 105 126 180 227 288 310 160 325 351 327 169 317 150 6 39 315 177 5 134 254 307 88 322 266 207 319 28 3 136 191 300 44 237 273 139 252 292 347 144 109 215 282 80 81 343 153 111 320 242 101 229 213 175 190 262 193 257 67 178 198 332 356 312 107 99 179 116 241 233 154 159 340 223 45 112 232 290 4 9 226 26 247 275 299 164 228 280 145 97 268 329 132 183 240 118 253 267 291 56 281 131 95 96 263 18 209 208 305 212 90 92 349 77 331 192 119 313 46 174 197 289 338 352 146 125 188 166 51 78 271 129 89 27 10 304 91 201 55 147 82 104 348 52 301 302 222 22 216 187 158 251 48 350 185 248 63 196 161 337 110 211 286 31 231 24 202 272 334 100 15 66 230 137 181 206 283 74 278 68 32 133 323 306 71 35 143 8 210 47 122 255 165 259 37 245 250 321 42 25 43 70 79 261 53 238 151 149 33 85 284 19 152 50 61 36 29 121 12 106 115 204 60 236 221 13 65 102 156 57 172 58 21 23 14 40 170 7 38 41 127 34 72 75 > 56 1 -0.65 10 -0.54 11 0.36 12 -0.33 13 -0.33 14 -0.18 15 -0.18 16 -0.18 17 -0.18 18 -0.2 19 -0.2 2 -0.65 20 0.18 21 0.18 22 0.18 23 0.18 24 0.06 25 0.06 26 -0.11 27 -0.11 28 0.11 29 0.11 3 -0.57 30 -0.14 32 0.66 33 0.66 34 -0.12 35 0.01 36 0.62 37 0.62 38 0.14 39 -0.15 4 -0.57 40 0.14 41 -0.15 42 -0.3 43 -0.3 46 0.27 47 0.27 5 -0.57 6 -0.57 62 0.15 63 0.15 64 0.37 65 0.37 69 0.15 7 0.03 73 0.15 74 0.5 75 0.5 76 0.15 77 0.15 78 0.15 79 0.15 8 0.03 9 -0.54 > 12.4 > 20 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 42 hydrophobe 1 43 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 8 cation 1 8 donor 1 9 donor 3 1 3 32 anion 3 2 4 33 anion 5 10 29 31 34 37 rings 5 7 12 14 16 18 rings 5 8 13 15 17 19 rings 5 9 28 30 35 36 rings > 43 > 0 > 0 > 2 > 0 > 0 > 1 > 25 > 0050926000000002 > 85.7796 > 101.616 > 10290309 65 18409169935495679720 10462385 53 18408879659303356661 11227688 84 17910402684866192046 11477941 20 17478330834082813070 11479125 193 18339630196424284605 11488393 25 18263912251443059361 11524674 6 18340767164657443441 11763389 116 18410579453478710662 12156800 1 8138735354515545320 14674994 50 18052808436723759332 15439362 3 18337393747873826545 15444296 8 16516831318984989681 15444296 9 17967250901834283725 16993438 75 17978208776656192668 18603816 31 18201996681002496764 20587220 17 18129952161610467649 354706 109 18271237348257532952 4017518 198 18270125729159010146 5080951 261 17902486501219779512 5085150 59 18268713977039138241 5171179 24 18050015384962269715 > 829.78 13.59 8.62 2.7 2.47 15.72 1.6 -13.47 -2.3 8.74 2.87 -3.08 0.07 4.31 > 1793.169 > 459.8 > 2 5 10 $$$$