6438711 -OEChem-09032120583D 58 58 0 1 0 0 0 0 0999 V2000 -0.6187 3.1783 -0.0619 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2599 0.8633 -3.0783 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6740 2.4736 0.8942 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7834 2.3571 2.4566 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5316 -0.1880 1.7923 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9480 -2.1143 2.8396 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3906 1.2406 -1.5498 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9187 1.2438 -1.7485 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0419 1.8730 -0.1851 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4876 2.6405 -1.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1798 -0.1765 -1.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0425 3.1952 -0.1585 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4319 2.0390 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2878 -1.1879 -0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1177 1.4902 1.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9745 -2.3162 -0.9233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5975 1.6674 1.2202 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3905 -3.2767 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3401 0.3257 1.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9092 -3.4790 0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6921 -2.1921 0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1820 -0.4862 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6482 -1.7161 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3335 -1.5315 1.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4963 -2.5308 -1.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7244 -3.3925 -1.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0467 1.8526 -2.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3987 0.5354 -1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4511 1.2630 0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1461 3.3061 -2.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5819 2.6053 -1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 -0.5450 -2.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2746 -0.1379 -1.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3657 4.2392 -0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9606 2.6486 -0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0083 -0.9821 0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2302 0.8598 -3.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5903 0.8889 1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7243 3.0699 1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2537 -2.5641 -1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0348 2.2880 0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9972 -2.9648 1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9253 -4.2465 -0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0090 -0.2379 2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4080 0.5173 1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1151 -4.2102 1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2755 -3.9172 -0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3593 3.2289 2.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7639 -2.4182 0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5352 -1.4782 -0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5333 -0.0366 -0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3101 -2.1749 0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6056 -3.1627 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3296 -1.8767 -2.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5863 -3.9922 -2.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9033 -4.0782 -0.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6212 -2.7787 -1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3144 0.2417 2.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 8 1 0 0 0 0 2 37 1 0 0 0 0 3 12 1 0 0 0 0 3 39 1 0 0 0 0 4 17 1 0 0 0 0 4 48 1 0 0 0 0 5 24 1 0 0 0 0 5 58 1 0 0 0 0 6 24 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 2 0 0 0 0 13 35 1 0 0 0 0 14 16 2 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 2 0 0 0 0 22 51 1 0 0 0 0 23 25 1 0 0 0 0 23 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 M END > 6438711 > 1.4 > 2 72 189 80 195 206 59 75 52 162 99 216 164 44 222 111 159 88 106 104 77 178 204 160 21 217 181 22 252 225 199 197 211 148 118 248 130 108 123 147 9 156 176 79 134 255 96 29 286 34 11 92 142 54 194 168 292 243 113 158 102 39 268 152 283 271 110 228 42 201 65 70 76 112 210 182 288 275 250 45 66 43 100 40 256 56 28 68 186 163 19 126 273 171 141 289 120 64 122 266 7 131 218 205 224 175 3 36 60 105 109 10 107 191 4 259 18 237 127 263 55 136 20 143 139 278 198 290 51 124 246 193 190 103 83 279 239 151 226 58 89 294 133 257 116 233 262 13 238 98 192 187 61 267 240 172 5 69 146 74 78 47 157 25 1 207 90 241 33 258 101 57 177 46 38 132 71 30 203 249 93 185 183 140 180 24 179 26 213 254 169 35 31 220 94 129 117 114 135 87 32 231 280 282 173 8 167 170 73 153 270 85 269 16 264 81 119 137 251 221 138 145 174 91 284 53 15 184 48 209 277 244 242 125 285 219 97 235 208 14 154 287 215 165 149 232 84 188 27 41 166 229 155 234 12 281 150 265 161 200 276 121 49 86 214 23 115 223 247 62 82 230 212 272 144 236 67 293 196 17 95 37 202 245 50 128 274 253 63 260 6 227 291 261 > 32 1 -0.56 11 0.14 12 0.56 13 -0.29 14 -0.29 15 -0.29 16 -0.29 17 0.42 18 0.14 19 0.14 2 -0.68 21 0.06 22 -0.29 23 -0.29 24 0.66 25 0.14 3 -0.68 35 0.15 36 0.15 37 0.4 38 0.15 39 0.4 4 -0.68 40 0.15 48 0.4 5 -0.65 51 0.15 52 0.15 58 0.5 6 -0.57 8 0.28 9 0.42 > 12.2 > 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 26 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 3 5 6 24 anion 4 16 18 20 21 hydrophobe 6 1 7 8 9 10 12 rings > 26 > 0 > 5 > 3 > 0 > 0 > 1 > 1 > 00623F3700000002 > 25.9303 > 66.07 > 10764073 3 17771371715228454891 11725454 13 13684364025460262927 11756154 5 17836657319011117942 12422481 6 18193306081694722009 12553582 1 17904191878182003244 13135754 10 18114195107231296009 13583140 156 17274542168879572137 14020679 6 17695925327411686185 15420108 30 16682869905477434176 17980427 23 11019668849329327117 1813 80 17532369957596406278 20600515 1 17025143287994083306 20739085 24 17760082221882125740 3380486 145 18050552234547405935 35225 105 17896298256520198307 445580 2 18269281149072245242 7097593 13 17545041962530351995 9709674 26 18057582340523676356 9981440 41 17410725450620089584 > 499.85 8.34 5.13 2.38 7.59 1.21 -0.19 4.31 -2.78 -1.56 0.05 -1.02 -0.15 4.46 > 980.929 > 295.2 > 2 5 10 $$$$