23424736 -OEChem-10171914163D 77 80 0 1 0 0 0 0 0999 V2000 8.0060 1.1553 0.8050 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3747 -0.6900 -0.9894 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4778 -1.5479 0.0025 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9908 -1.2936 -0.1200 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3826 0.1928 0.0458 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5319 -0.1123 -0.1098 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4521 0.4463 -1.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9046 0.4189 -0.3173 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1286 -1.3007 1.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 1.1482 -0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5968 -1.0459 1.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8111 -2.1556 0.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8889 0.0604 -0.7805 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8914 -1.6019 -2.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7771 -0.6729 0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 1.8065 0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2664 -1.7998 0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1290 0.3784 -1.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2674 -0.4286 0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8488 2.0515 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9950 0.1224 0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6046 0.9396 0.9365 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8691 1.3029 -1.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3919 0.3609 -0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5157 0.4104 0.7665 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9509 0.4571 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2255 1.5671 1.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2326 -0.7465 -0.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0590 0.5773 1.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3117 -2.6130 -0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2652 -1.6124 -1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2933 0.4230 1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2277 0.8659 0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0621 0.0393 -2.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1833 1.2018 -2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0038 -2.1599 2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3119 -0.4253 1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7992 1.6551 0.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 1.9576 -1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0965 -1.9914 0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0801 -0.5988 1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7033 -3.2104 0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 -2.0579 1.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1368 -0.8026 -1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5456 -2.3924 -1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4346 -1.0419 -2.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0541 -2.0981 -2.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8513 2.6162 -0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0057 1.9025 1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9311 -2.5254 1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1818 0.5173 -2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8217 -0.5793 -2.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5742 1.1676 -2.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7927 -1.1994 0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6741 -0.5134 -0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0745 3.0153 0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2078 2.1454 -0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0496 -0.8141 0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7380 0.9241 0.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3630 0.9551 2.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6169 2.2050 -1.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8326 1.4713 -2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1630 1.1971 -2.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4278 1.3039 -0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5859 -0.4420 -1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4494 -0.5156 1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2050 2.0280 1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0178 1.3538 -0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9826 1.6299 2.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2766 1.4414 2.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2064 2.5269 1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0585 -1.6892 -0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6090 -0.7324 -1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2730 -0.7414 -1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9859 -0.2240 1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0165 1.5381 1.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0488 0.5165 0.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 67 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 31 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 32 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 33 1 0 0 0 0 7 10 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 9 11 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 40 1 0 0 0 0 11 41 1 0 0 0 0 12 17 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 21 1 0 0 0 0 13 23 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 22 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 22 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 24 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 25 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 66 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 M END > 23424736 > 0.8 > 1 196 119 53 199 288 24 286 32 37 150 322 155 71 304 151 19 141 306 202 171 271 212 262 156 292 210 80 75 153 79 310 130 220 330 258 38 132 230 179 239 6 233 31 325 111 139 225 174 293 21 3 341 269 313 157 180 294 291 45 182 284 72 173 281 154 290 125 231 28 295 189 314 206 176 195 187 259 48 226 164 178 224 223 249 276 203 40 123 145 299 216 165 117 58 252 242 285 191 49 44 268 275 61 185 267 277 221 36 122 30 161 214 255 168 289 143 83 287 279 247 272 149 253 184 15 67 309 332 81 101 20 188 162 35 63 327 270 280 163 46 96 311 328 127 256 54 115 158 234 56 190 248 215 266 10 12 78 85 264 93 308 198 113 208 296 18 169 39 55 207 76 228 205 65 298 103 197 8 300 142 261 194 241 105 159 43 146 302 69 107 104 235 236 335 177 68 240 229 211 307 108 124 265 326 52 251 22 118 183 167 74 243 112 342 110 166 192 320 13 218 254 152 62 170 219 66 95 82 27 88 109 273 70 244 92 84 283 114 237 222 336 26 319 64 128 102 50 29 172 282 138 238 91 14 51 33 213 329 148 134 250 97 17 99 2 77 86 98 11 136 186 100 193 87 246 73 42 245 116 175 343 201 133 25 315 257 57 331 144 227 41 9 312 339 260 60 140 263 217 181 120 131 303 4 316 94 129 317 160 334 274 200 137 232 204 23 209 90 16 324 59 126 106 338 47 321 121 147 297 337 7 333 34 278 340 135 89 305 318 5 301 323 > 9 1 -0.68 12 0.14 15 -0.28 17 -0.29 19 0.14 22 0.28 50 0.15 67 0.4 8 0.14 > 7 > 10 1 1 acceptor 1 1 donor 1 23 hydrophobe 1 27 hydrophobe 3 26 28 29 hydrophobe 5 13 21 24 25 26 hydrophobe 5 2 3 6 9 11 rings 6 2 3 4 5 7 10 rings 6 4 5 8 12 15 17 rings 6 8 15 16 19 20 22 rings > 29 > 5 > 4 > 0 > 0 > 0 > 1 > 1 > 01656EE000000001 > 94.3988 > 51.028 > 10 15 17312823805400605660 10162869 55 18114456855724221263 10165383 225 18333733542204607476 10411042 1 17904478503490296554 106641 1 16660364796621540500 10693767 8 9871480790026375092 11456790 92 18334007272896822640 11578080 2 17772735302994201200 11646440 116 18040436585526962612 11719270 70 15357700777942959179 11724838 91 18407757053947380687 12035758 1 17312821593328593058 12120059 9 16226040099006706963 12236239 1 18060133245796379206 13533116 47 18260549970170113290 13540713 4 17170377525335529630 13540713 5 16880493745688706142 13811026 1 16950559978935915637 14068700 675 13334740129008549559 14170010 4 17894915126832415301 14251757 52 17704355472003196521 14251764 18 18411418423341161381 14294032 229 17418084409199434293 14849402 71 18342175609278250841 14856354 85 17418085556166354743 15183329 4 11815898942690135157 15188451 53 14345793838035953221 15301273 46 16153704310898181823 15475509 35 16081917145650747754 15728490 51 18336826489999641279 1577012 14 17774996891075244599 15840311 113 18413390947454891572 16989713 51 15769195264466255981 16994733 274 17918277524156249841 18222031 100 14273747217856069463 19841028 212 11603084068666716920 20157964 124 18412263921934203970 2026 5 8862129141851602680 20505436 4 18131061654478469766 21033648 29 17313378994664400605 21130935 74 18114745911497759155 21150785 3 16559033800831881195 21267235 1 17967815990586557086 21792934 111 17458341919116716437 22122407 14 18202012061275382648 22149856 69 17896049758767012381 22224240 67 18186237338229553091 23559900 14 17458623351539801946 23576562 1 13470102113885313401 249057 3 11815890171702525177 3092352 35 17846777408157118903 3383291 50 16443356373403022065 34797466 226 18131354089641299358 4093350 32 18131634457154926358 4325135 7 18411699877407336543 4340502 62 17967814946413599594 465052 167 14634877448043005806 5104073 3 17750225907323752104 57527293 21 16444186599107780366 5758199 1 18413109459487589043 59682541 35 17894351103005665097 > 590.94 22.78 1.84 1.57 31.63 0.17 -0.45 -8.49 8.46 -2.11 0.27 0.83 0 -0.79 > 1220.331 > 338.5 > 2 5 10 $$$$