57022961 -OEChem-04192408593D 54 56 0 1 0 0 0 0 0999 V2000 -5.4186 0.3449 0.1175 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9400 -3.9729 0.4920 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0884 1.3514 -0.1890 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6663 0.7405 0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0753 0.2813 -0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5414 0.9438 1.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0326 1.2253 -1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5493 1.8653 1.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1644 2.2151 -0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7001 -0.2575 1.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5394 1.9038 -0.0429 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1645 0.5698 -0.5321 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0217 -0.0986 0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5060 3.0798 -0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3050 -0.6452 -0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2852 -0.8200 -0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9838 0.7701 0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9183 -1.4774 -1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8973 -0.9316 1.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5110 -0.6727 -1.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2094 0.9174 0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4730 0.1959 -0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1240 -2.5959 -1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1030 -2.0501 1.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7165 -2.8822 0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1456 1.7179 0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 -0.7353 -0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8460 0.2516 -1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9476 1.3781 2.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1041 -0.0244 1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4509 0.8129 -2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3951 2.2070 -1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1379 2.8752 0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3386 1.9345 1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9023 3.2717 -0.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2866 2.0952 -1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3404 -1.2900 1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8636 -0.1108 2.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4243 1.8523 1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3744 0.6513 -1.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7197 3.2193 -1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4553 2.9167 0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0770 4.0111 0.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5492 -1.5075 -1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7898 1.3395 1.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7470 -0.5300 -0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2265 -1.2656 -2.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1960 -0.3028 1.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7170 -1.2359 -2.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9584 1.5942 0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4275 0.3105 -1.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8247 -3.2396 -1.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7927 -2.2626 2.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7497 -4.0156 1.4450 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 > 57022961 > 0.8 > 1 202 266 79 316 176 322 131 127 96 214 90 325 217 78 258 229 16 284 282 100 6 288 120 196 275 289 7 104 69 320 209 281 140 264 19 139 82 228 298 29 53 94 301 83 285 291 323 234 134 297 39 292 161 124 54 250 192 195 64 42 45 219 26 182 305 118 198 31 240 50 80 60 173 233 306 130 38 237 328 119 136 128 249 223 93 154 146 210 10 86 95 254 253 326 23 175 160 255 272 312 274 248 28 164 56 317 216 85 89 261 283 311 222 304 227 221 30 220 230 238 2 151 163 99 153 115 149 193 147 73 300 218 296 47 259 148 122 123 295 141 194 17 88 299 244 48 129 280 181 224 247 241 68 172 74 277 204 166 40 32 183 162 319 167 211 158 200 205 231 235 290 318 111 92 179 279 97 174 294 87 116 44 3 201 150 256 207 52 5 103 137 267 268 184 98 15 65 313 271 62 165 35 51 142 309 293 245 242 125 180 252 108 57 314 58 260 49 197 81 13 84 303 25 186 159 187 132 37 213 144 155 269 310 41 34 265 105 177 315 273 8 91 239 199 101 75 263 114 27 113 307 208 36 112 9 170 145 206 324 18 63 102 121 157 109 77 302 46 20 226 21 190 225 171 126 4 33 286 22 117 156 251 236 110 152 308 189 327 138 61 178 270 14 12 11 72 169 66 191 185 133 212 70 203 135 59 278 287 71 232 262 215 76 107 106 67 24 243 276 168 43 188 246 257 55 143 321 > 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 > 036619F100000001 > 56.7993 > 40.596 > 107951 10 18338800018201613655 11014199 57 17832707155288093994 11045977 3 18130784573179066160 11370993 144 17703523137696010162 11552529 35 16629675313882351478 12011746 2 18272645745111134781 12166972 35 13254495588111049921 12236239 1 17313383396441675096 12616971 3 16443060595916104760 12788726 201 18058446508864937776 12821665 9 18118691148186302196 13402501 40 18131071545407882846 13785724 45 17615982440271368091 13914758 101 14548747166527543017 13941206 138 18261395494511971202 14251740 79 18201443540717235610 14251757 5 18410015472226606114 14617045 38 18410858745825921507 14659021 117 18125703832615008150 14790565 3 18194962937790001473 14840074 17 17313109622525618228 15484559 13 14283522786955166502 15849732 13 18040998440970241573 17349148 13 13038903361026849648 17844677 252 18130792261365925680 19958102 18 18335415717285105022 20511986 3 17385711500911267608 20681677 155 18335981995468856784 23559900 14 18270955855922020168 23728640 28 18408602595816994379 249057 3 18335422361357263036 3383291 50 18336546127076835715 3411729 13 17905328425883127969 34797466 226 18341901805318631588 4015057 19 17703494588822066729 4073 2 18410575111482668850 460360 51 13469590780242349196 469060 322 12324537492285826833 5265222 85 18410862083147457308 5283173 99 18341611503883239384 5364581 5 18125424561526564536 574716 61 17168716361277002484 602551 16 18409725184251057282 > 497.77 12.96 3.21 1.37 18.73 1.87 -0.08 -3.07 2.52 -4.89 -0.08 0.44 0.17 0.83 > 1044.067 > 280.5 > 2 5 10 $$$$