157009891 -OEChem-03242319333D 81 84 0 1 0 0 0 0 0999 V2000 -7.9269 -0.3145 1.0190 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7629 0.3511 -0.0817 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2037 0.2646 -1.2844 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2555 0.4738 0.3041 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6438 -0.1847 0.6901 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9380 1.1472 -0.7082 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6264 -0.1264 -0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4910 -0.3300 -0.6193 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0977 1.0916 1.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2549 0.4889 1.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1096 1.6483 -1.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2595 2.2170 -1.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3978 0.7491 1.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9647 -0.7626 -0.3654 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7709 -1.2517 -1.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9454 1.7393 0.2688 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2306 -1.0477 0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3153 -0.9315 -1.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4347 -1.5638 1.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8303 0.3069 1.9416 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6382 0.1773 0.6557 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9680 0.7003 0.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7821 -0.8026 -1.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6890 2.9066 -0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8455 0.1230 -0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8844 -0.8500 0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4167 -2.2952 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1114 -0.4627 0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7492 -3.0185 -1.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5920 0.9688 0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1557 -1.4119 1.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2095 -0.4657 -1.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4573 1.5256 0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4477 0.4949 -1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5382 0.6697 -1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0517 2.1528 0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7445 1.0583 1.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0828 -0.5229 1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6646 1.0716 2.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9005 2.3297 -1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2085 1.5582 -3.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8455 2.4541 -2.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0900 3.1507 -1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4209 1.7690 1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8702 0.8105 2.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9879 -1.7834 0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2311 -1.1391 -2.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8796 -2.3049 -1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4446 2.1582 1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9451 -1.4813 -0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3852 -1.7434 0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6813 -1.0412 1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8272 -1.3445 -2.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7305 -2.1950 0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3661 -2.1286 1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0419 -1.4487 2.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3158 1.0331 2.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8466 -0.6401 2.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7770 1.1683 0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4822 -0.1013 1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6151 1.1953 1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4116 -1.5751 -2.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8328 -1.0371 -1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7451 0.1609 -2.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0629 3.8022 -0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5606 3.1978 0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0435 2.6666 -1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3307 0.3331 1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2398 -0.4108 -1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3439 0.9116 -0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8397 -2.8432 1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3325 -2.3299 0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2758 -2.5325 -1.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3889 -4.0514 -1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8294 -3.0452 -1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9822 1.2329 1.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3981 1.0919 -0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8168 1.7014 0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1141 -1.2352 0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2947 -1.2478 2.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9200 -2.4669 1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 68 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 17 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 33 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 19 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 6 34 1 0 0 0 0 7 18 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 20 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 21 1 0 0 0 0 14 23 1 0 0 0 0 14 46 1 0 0 0 0 15 18 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 22 1 0 0 0 0 16 24 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 22 25 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 25 26 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 M END > 157009891 > 0.8 > 4 91 139 58 77 150 179 89 187 329 174 99 175 164 254 14 252 210 51 52 214 189 100 57 240 83 121 25 233 59 17 213 250 328 236 229 126 26 115 188 190 44 15 286 311 146 113 8 116 243 147 35 141 56 3 65 63 216 264 103 127 22 290 155 159 206 137 248 20 134 66 122 160 173 18 246 120 87 215 162 33 170 202 321 172 326 195 253 342 308 21 45 242 96 258 323 118 272 274 244 54 270 48 313 109 128 171 70 303 47 249 75 40 169 232 306 108 124 178 144 62 207 217 281 140 218 46 316 161 245 130 27 222 330 111 93 125 298 221 81 282 192 34 92 319 94 314 279 72 181 302 95 68 224 309 105 334 219 117 180 165 184 101 337 167 198 261 13 114 64 132 271 148 273 156 11 31 307 176 201 301 194 71 256 80 168 110 237 339 143 136 231 305 199 50 123 142 86 73 38 9 24 296 107 119 43 322 85 225 55 145 267 304 230 74 154 135 104 247 79 266 30 265 6 324 10 2 320 32 238 28 327 131 163 292 191 197 288 88 280 16 234 76 297 102 23 277 338 263 90 251 69 53 276 335 19 205 84 315 185 29 278 183 227 112 259 208 82 255 42 98 257 12 211 36 341 157 312 78 340 5 332 149 97 331 235 151 241 1 49 226 203 133 295 283 204 177 300 333 182 260 209 275 269 186 193 336 7 291 200 293 212 284 310 228 152 61 41 294 325 268 60 67 37 299 39 106 285 166 129 287 158 196 220 153 223 289 317 138 239 318 262 > 15 1 -0.68 15 0.14 18 -0.29 21 0.28 25 0.14 26 -0.28 27 0.14 28 -0.28 3 0.14 30 0.14 31 0.14 4 0.14 53 0.15 68 0.4 7 -0.28 > 7 > 10 1 1 acceptor 1 1 donor 1 24 hydrophobe 1 29 hydrophobe 3 28 30 31 hydrophobe 5 16 22 25 26 27 hydrophobe 5 2 3 6 11 12 rings 6 2 3 4 7 9 10 rings 6 4 5 7 8 15 18 rings 6 5 8 13 14 20 21 rings > 31 > 5 > 4 > 0 > 0 > 0 > 1 > -1 > 095BC7E300000004 > 91.8636 > 50.94 > 10 15 15195282032378325930 10076449 9 17167866357416597160 10299344 5 18060699490337772202 10319926 262 16486961904273906291 10533779 47 18263384524928195331 11315181 36 17989486355468129121 11331351 85 18408039606666140133 11456790 92 18342752819008021977 11524674 6 17967252026994805723 12107183 9 18060421313178377149 12166972 35 18408325514381324553 12236239 1 18272651290051044485 12516196 113 18333730213346574616 13533116 47 18412828005959399488 1361 2 18341051831317497018 13617811 41 15285359518262831870 13673619 4 17168144541963283820 13685833 64 18113336410415008960 13690498 29 15285352938167440175 13782708 43 17023761146533991891 13914758 101 18342176636033305877 14251764 18 17775564251902056174 14840074 17 18409726240418016422 14849402 71 18058445573153385048 14856354 85 17894638067087788463 15021287 119 18409167714333579541 15131766 46 17977666742735716861 15183329 4 12829490325240774730 15198563 99 16515958160649463980 15461852 350 14836117797237268325 15510800 12 17968660407364935938 1577012 14 18059861713763988813 173720 79 17275109431165053621 1813 80 18336837407547753268 19301679 30 18268995289730179178 20105231 36 16081093680081833785 2026 5 17241314756660953858 20511986 3 17989197162319305197 20554085 129 14764628586117430422 20567600 254 12823294589871043916 21057603 130 18412541033920253242 21150785 3 11530480034275503464 21267235 1 14562536206840532585 21781051 124 15574723507645015024 21792961 116 16298380232666364400 2297311 6 15574429925645782133 23559900 14 17895475954597849329 23569917 315 18337956800627640991 23569943 247 18189042119066914522 249057 25 18059866081624669777 3004659 81 17703803534562316940 3178227 256 18187082862934803650 335352 9 13984654877093126607 34797466 226 16081376288692461956 3633792 109 18340195320543715951 4093350 32 18261111924208190404 437815 12 17749108893698989565 513202 73 18334856065555382637 59755656 215 16950280697991226155 9663363 56 17749379378518858932 9962374 69 18262511610867675142 > 632.1 21.41 2.21 1.8 9.8 0.07 0.2 9 -6.12 4.19 0.68 -2.15 -0.07 -0.87 > 1308.246 > 360.3 > 2 5 10 $$$$