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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 8 9 13 10 42 2 1 9 1 11 8 43 2 1 12 5 22 23 48 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 0.2665 2.2999 0.6286 -6.2069 0.5255 -2.8294 3.0953 -1.2768 -0.7331 -0.1639 -1.858 -0.2656 -1.9937 2.6259 1.8319 3.1146 0.962 2.8376 3.872 1.822 3.839 0.4153 -0.4827 -4.1235 -2.3492 2.885 3.6169 4.5861 1.6144 4.4823 -4.8763 3.3903 5.2332 2.3888 5.1804 -5.1977 -5.2516 -5.8945 -5.9482 -6.27 -5.7924 -2.013 -0.2322 -0.5885 0.5412 -2.2972 -1.4646 -1.2382 -2.3849 -2.8386 -1.308 0.267 1.6237 1.3761 -0.2326 0.4239 -1.1508 -0.9713 -4.0045 -4.7647 -1.3343 -2.9948 -2.3505 3.7958 2.6743 2.0519 4.4061 4.6366 0.8406 4.4451 3.9956 5.7828 2.2106 5.6895 1.0438 -4.8879 -5.0066 -6.2397 -6.8124 -4.7009 -6.2789 -6.1216 1.0407 -1.2987 -4.5396 -2.0299 -1.8258 1.5257 -1.7964 -0.6712 0.7632 -1.7461 1.8008 -2.3342 -0.7935 -0.9383 -1.3611 0.3228 2.28 1.5009 0.2199 2.4162 -1.119 -3.5475 -1.2315 2.1352 2.0117 -3.2314 1.7154 1.1375 3.5306 -1.5893 1.3434 2.8247 0.6825 3.7312 -0.6611 0.0076 1.9454 -0.7263 1.2114 -0.1244 -2.5815 -0.9093 0.7727 -2.7394 -1.5561 1.8264 2.8156 -2.6609 -1.8086 -0.115 -0.5936 3.1178 2.3538 -3.3205 -3.9793 -0.8825 -1.5929 -0.3743 3.184 2.1538 1.6865 1.638 3.1078 -3.7252 -3.5848 -3.4534 1.0181 2.1886 4.2568 -2.6331 2.9809 1.3867 4.5975 -0.994 -5.3014 -0.4099 2.9846 1.6797 -0.6911 -2.5896 -2.0797 -3.6256 -0.9909 2.491 1.8463 -0.8136 1.0979 1.0246 -0.7534 -0.2566 -0.0038 -0.2028 -0.0212 2.2146 -1.6101 0.2152 1.3528 -0.0955 -0.8728 0.7083 -1.3019 0.365 -1.6905 2.8441 3.2427 0.706 2.3212 -0.7602 1.8571 -2.1009 1.1967 -2.8408 -0.33 2.6694 -3.2551 2.34 -3.6178 -0.089 -1.5312 -1.0489 -2.4913 -2.2501 0.4354 0.5201 0.967 -0.396 -1.0129 -1.0246 0.1108 1.8266 -1.7426 -1.7093 -2.4407 -0.9863 -1.7443 3.3127 3.6151 3.7406 4.0333 2.7871 0.4019 1.5986 2.5565 3.1238 2.3668 -1.1085 0.2504 -1.4308 2.1305 -1.8313 0.9577 -3.1339 3.5573 -3.874 2.9703 -4.5186 2.2855 0.8633 -1.7333 -3.4268 -3.0019 0.5294 1.2787 0.4524 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967C3600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 134.9854 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.912 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10169797 241 18341615987428124514 10974685 15 17749658671789216381 11093857 51 17968101910616866934 12156800 1 14244096967258152760 13782708 43 16128653007853396333 14068700 675 15769785606839830308 14347329 18 17531537571512417515 15001296 14 18129926993043168895 15324884 4 17763763374359424546 17909252 39 18130800000400731247 19311894 1 17343522015276873800 19319366 153 18189906322706227774 20775438 99 17773578593699831678 22393880 68 18336256874056218013 23559900 14 17561080293895102717 376196 1 17696158750442047200 513532 50 17917703592140354220 57527295 17 18199486384740561592 57527358 35 16845300409992831600 86090 222 18335699507333324545 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 805.34 13.32 4.35 3.64 18.76 0.12 -0.1 -0.93 12.53 -1.97 -3.48 -3.23 -1.27 2.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1736.87 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 443.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 86 12 66 82 70 61 80 69 57 90 40 91 11 72 79 81 41 62 55 28 36 9 89 8 87 58 47 23 18 54 30 5 14 67 38 59 65 85 3 51 68 26 44 13 37 92 84 27 24 77 4 74 71 45 53 21 78 32 25 31 60 29 39 20 7 49 15 56 19 64 17 93 63 22 52 42 6 10 75 48 33 88 43 83 76 73 94 34 16 35 46 50 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 50 1 -0.56 10 0.3 11 0.27 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 18 0.05 2 -0.57 20 -0.14 21 -0.15 22 0.28 24 0.41 25 0.27 26 0.26 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.08 39 -0.15 4 -0.36 40 -0.15 41 0.28 5 -0.66 6 -0.81 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.4 76 0.15 77 0.15 78 0.15 79 0.15 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 5 7 14 16 19 21 rings 6 18 20 27 29 32 34 rings 6 19 21 28 30 33 35 rings 6 31 36 37 38 39 40 rings 41 3 3 0 0 0 0 0 1 1