21158594 -OEChem-04262412543D 53 53 0 1 0 0 0 0 0999 V2000 -0.5282 3.6006 -0.7499 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9004 -1.3124 -1.7253 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3491 -3.5437 1.0235 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2724 -3.4020 -1.2587 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3266 3.2347 0.3409 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0177 2.2723 -0.7457 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6393 3.9214 0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7791 3.1015 0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8673 1.1198 -0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0527 1.7947 0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2102 1.0225 0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0094 0.7755 -1.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8457 -0.4104 -0.6218 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5072 -0.2674 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2725 0.0224 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1597 -1.1746 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6851 -1.0231 0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6049 -0.7829 0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0006 -2.2907 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4709 -1.9640 0.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8971 -1.5254 1.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7515 -3.1688 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1127 3.1395 1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7231 2.0469 -1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9239 4.1982 -0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5453 4.8624 0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6877 3.7155 0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5309 2.8757 1.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5171 0.5076 0.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1699 1.1495 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2819 2.0110 -0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9654 0.7840 1.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1069 1.6540 0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3591 1.3779 -1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3899 -0.9413 0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7335 -0.0273 -0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6012 -0.8837 0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2494 0.7314 0.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7303 0.5386 -1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7239 -1.6929 0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1820 -1.8945 -0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5741 -0.3811 0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4639 -1.2645 1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6005 -0.0263 1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0532 -0.3108 -0.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8220 -2.8388 0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3108 -2.0437 -1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0409 -2.4267 1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4836 -2.7274 0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1158 -2.1938 -1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3651 -1.0868 0.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9203 -0.7830 1.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4999 -2.3838 1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 13 1 0 0 0 0 2 50 1 0 0 0 0 3 22 1 0 0 0 0 4 22 2 0 0 0 0 5 6 1 0 0 0 0 5 7 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 7 8 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 12 2 0 0 0 0 9 29 1 0 0 0 0 10 11 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 13 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 22 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 M CHG 1 3 -1 M END > 21158594 > 1.4 > 1 261 166 221 244 36 202 240 231 190 212 65 274 116 234 192 286 22 216 5 77 250 280 107 23 194 217 113 51 49 135 7 258 52 85 115 213 260 12 31 196 265 55 243 64 47 291 82 131 214 290 72 174 87 211 191 70 15 143 84 167 130 2 95 161 236 268 74 58 254 17 171 204 281 224 121 284 19 96 138 20 275 90 201 230 147 45 270 14 71 60 195 86 4 242 10 57 81 279 25 227 199 186 276 175 272 282 292 218 6 149 76 251 232 222 228 184 43 112 136 262 198 259 159 26 38 283 203 126 32 271 289 92 21 93 145 61 97 37 155 141 197 8 3 215 164 253 66 225 178 176 106 35 170 248 114 129 148 40 109 239 181 83 241 146 9 182 142 177 278 41 78 233 33 13 256 124 220 139 24 237 30 59 125 63 152 79 210 46 246 165 226 277 62 134 137 132 172 29 144 91 98 151 163 118 108 157 119 11 293 27 187 104 56 209 34 267 16 273 54 105 264 80 193 73 42 102 252 153 128 18 89 44 188 94 162 100 53 117 285 185 247 140 103 99 50 67 154 257 287 127 48 219 111 150 200 189 173 168 238 266 101 110 156 123 208 122 133 158 120 207 160 269 288 223 169 68 179 75 255 88 39 235 28 249 205 229 183 180 245 263 69 206 > 17 1 -0.3 12 -0.29 13 0.42 19 -0.11 2 -0.68 22 0.91 23 0.1 24 0.1 29 0.15 3 -0.9 34 0.15 4 -0.9 5 -0.05 50 0.4 6 0.09 7 0.09 9 -0.19 > 14.6 > 8 1 1 acceptor 1 2 acceptor 1 2 donor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 22 anion 4 15 16 18 20 hydrophobe > 22 > 0 > 3 > 1 > 0 > 0 > 1 > 1 > 0142DAC200000001 > 14.1021 > 40.651 > 10883706 89 18339657659595143049 11761917 87 18188505648488459563 12107183 9 18202005430504934953 13533116 47 18339924943261766801 13785724 45 18342466910659456581 13911852 28 18412255134320242821 13989917 61 18337955713277858483 14251764 30 18408602548086784755 14863182 85 18193828461599009204 14866123 147 17982164522333935889 19301679 30 18411139121380895993 20165401 70 18341048640177752319 20554085 129 14979965774545107567 20775530 9 18270386206130366020 21682296 61 18407759253397683081 3421961 26 18341324583051774456 345986 75 17775287166261201088 34797466 226 16154267355214829381 56633871 153 18272644658247064823 6299153 45 18272099279843881593 6327066 14 9583226254550806080 636783 89 18260261933100267851 6422251 121 18261386685581338083 > 429.27 20.64 5.34 1.14 37.68 1.29 0.14 -24.65 -7.71 -9.13 -0.21 0.52 -0.26 1.9 > 817.089 > 264.2 > 2 5 10 $$$$