57200864 -OEChem-05072422003D 54 56 0 1 0 0 0 0 0999 V2000 3.0701 0.6719 2.2461 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6245 -2.3047 -0.7864 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3650 1.4823 -0.1828 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2526 0.9970 -0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2214 -0.1275 -0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6218 2.3329 -0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9280 0.2054 0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3148 2.5843 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8970 1.7612 0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5013 0.7052 -1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0683 0.8741 0.0245 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3514 1.0157 0.8865 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4035 -0.2836 -0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3674 1.1371 -1.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4925 0.1289 0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2456 -1.6500 -0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3984 0.1661 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7274 0.6912 0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 -1.2511 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0826 -2.5668 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2354 -0.7505 1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0774 -2.1170 0.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7797 -0.1265 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3622 -2.0689 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5971 -1.5067 -0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5270 1.0771 0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9941 -0.3015 -1.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6120 -1.0671 -0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3193 3.1545 -0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4262 2.3406 -1.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2405 -0.6253 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1253 0.2296 1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5261 2.7263 1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8853 3.5214 -0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1928 2.8041 0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7677 1.6674 1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2393 0.3457 -2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0701 1.6303 -1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7503 -0.1698 0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6635 2.0673 0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7430 2.1553 -1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 0.4406 -1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4700 1.0165 -2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4811 -2.0150 -1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5303 1.2279 0.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9050 0.6996 2.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8843 1.7646 0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3608 -1.7114 0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9609 -3.6306 -0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0098 -0.4004 1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7294 -2.8306 1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7395 0.3172 -0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2082 -3.1428 -0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3223 -3.2292 -0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 46 1 0 0 0 0 2 25 1 0 0 0 0 2 54 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 39 1 0 0 0 0 12 15 1 0 0 0 0 12 40 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 44 1 0 0 0 0 17 21 2 0 0 0 0 17 45 1 0 0 0 0 18 23 1 0 0 0 0 18 47 1 0 0 0 0 19 24 2 0 0 0 0 19 48 1 0 0 0 0 20 22 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 23 25 2 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 M END > 57200864 > 0.8 > 1 238 315 36 116 76 26 129 69 200 135 112 102 309 65 281 206 114 239 40 189 30 20 195 145 122 296 304 61 86 245 267 215 308 229 190 173 251 137 154 321 81 136 91 77 83 143 204 214 256 242 257 184 255 27 121 166 56 80 187 259 225 263 89 22 324 93 199 49 244 176 274 12 47 8 303 171 213 55 186 167 98 261 97 293 157 33 43 82 273 295 300 243 79 120 42 164 275 99 170 306 147 241 63 188 156 21 104 111 299 44 209 85 66 286 6 212 191 228 264 250 113 39 294 67 301 4 202 210 72 291 87 292 127 31 132 319 84 103 71 252 144 109 92 254 302 25 224 208 234 11 265 60 221 193 94 220 196 232 237 124 117 276 260 277 59 149 16 29 272 305 235 181 62 168 227 162 322 172 46 297 9 246 78 282 2 271 74 197 130 142 236 316 3 284 24 119 148 287 185 249 106 222 325 290 54 233 247 128 326 75 17 270 35 14 37 178 314 138 163 115 266 32 323 269 118 105 50 45 219 160 53 279 217 207 318 182 312 125 211 285 96 101 13 169 107 110 311 289 262 288 95 88 48 139 70 231 52 68 161 298 205 10 152 180 133 34 320 159 146 51 216 58 203 177 179 18 230 19 218 317 240 258 307 100 140 57 131 165 153 280 123 108 283 41 253 174 126 268 194 134 201 5 226 278 64 313 158 38 248 310 150 15 223 90 23 183 73 155 28 141 151 192 198 175 7 > 31 1 -0.68 10 0.14 12 0.42 13 -0.14 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 3 -0.81 44 0.15 45 0.15 46 0.4 47 0.15 48 0.15 49 0.15 50 0.15 51 0.15 52 0.15 53 0.15 54 0.45 7 0.27 8 0.27 9 0.27 > 7.2 > 8 1 1 acceptor 1 1 donor 1 14 hydrophobe 1 2 donor 1 3 cation 6 13 16 17 20 21 22 rings 6 15 18 19 23 24 25 rings 6 3 4 5 6 7 8 rings > 25 > 1 > 1 > 0 > 0 > 0 > 1 > 2 > 0368D0E000000001 > 57.6289 > 40.596 > 10299344 5 18341898497502151826 10693767 8 17386840618207610250 10740516 88 17986689082266985462 11089746 13 9943805590731686753 11524674 6 16917347056781146791 117089 54 17972325272693732619 11991303 11 14273747290980965897 12166972 35 18041000660767071180 12422481 6 17775001319308197111 125118 31 10735875084606355410 12592606 108 18341046407063329079 12616971 3 15267050480338380464 12760667 363 18335706057237422427 12778500 126 11743845738256555132 13167372 99 9511463329629161038 13533116 47 18411699928572982324 1361 4 18190462855857059623 13668630 136 18113900468053202735 13673619 4 18273494555282374128 13685833 64 18413107256058362424 13690498 29 17967808332712648837 13782708 43 18201712959715367304 14123256 34 18334015012416826507 14178184 131 18129660923862084639 14251757 52 9727633882686807502 14251764 30 18413106186674946017 14420673 8 18410294740297034339 14556957 393 15357983313396946679 14598715 104 9295287201462183927 14729087 3 10303815375979098771 14767858 380 15574711395995358737 15142383 8 10087640395459199086 15183329 4 15574432124294529957 15274700 208 14563397158937585902 15348495 7 16988276616355429835 15352257 5 18411700988965680811 15419008 145 11095622039520337366 16120349 21 18342464712263805457 17134984 74 17676204676372345410 17780758 139 18130790066995918041 18335252 98 18337673113514971152 18608769 82 18410291427996560386 18927931 339 17894907448058702463 20157964 124 11241963764169357888 20281389 69 10087641515686196525 20398071 356 18412829066531647535 21130935 74 18130222782861442651 21150785 3 13551191104574847427 21267235 1 18409732850250923820 21424621 283 10519987067018572725 21682296 61 18411701015452487063 21859007 373 11095619878486461002 22149856 69 18202287983386607648 22288116 15 13695879159836748369 2303208 19 18341606027551893633 23081809 10 15912755202394451745 23424784 1240 18130794391421739806 23522609 53 18124908791288028097 23559900 14 18338788000656623020 2838139 119 9223231841007099009 300161 21 11095887068655580885 3004659 81 17822288019920294357 312425 54 17203317970496550579 3178227 256 17418092122886506422 3383291 50 18333729143378180851 3472631 163 8862939485529379624 4107672 100 17895188849752477005 439807 62 18410573946845158454 46194498 28 17821726157031696588 465052 167 17989204837795135068 474113 269 18127962213627009519 5104073 3 17989484104330896784 5283384 27 8286197240937578858 5385378 56 13901916579167370284 5470011 282 17748829622409513966 5937810 71 12180112165292069727 636775 8 18342184320004306998 8863177 126 18272363217513989170 9995097 26 18342183259215612246 999808 66 18411983568133751287 > 497.77 23.02 2.62 1.13 0.56 0.45 -0.22 18.26 -0.46 -0.83 0.24 0.09 -0.15 1.41 > 1042.736 > 280.7 > 2 5 10 $$$$