35026233 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 8 9 9 9 9 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 16 17 18 18 19 20 20 20 21 21 21 22 22 22 8 23 51 23 5 6 7 24 11 25 26 8 13 10 27 10 12 14 28 29 30 17 31 15 32 33 18 34 19 35 36 22 37 38 17 20 39 40 41 19 42 43 21 44 45 23 46 47 48 49 50 2 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 4 5 7 6 24 2 1 6 4 8 13 34 18 2 1 11 5 31 17 16 41 1 1 18 13 42 19 43 14 2 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 0.0396 0.0468 1.7638 2.6982 3.0008 1.2382 3.301 1.0781 -4.5524 2.413 2.5518 -4.1866 0.2118 -3.6072 -5.1447 1.1152 1.7332 -1.156 -2.1819 1.9708 1.3361 -4.7629 1.0931 3.0934 2.6135 4.0904 4.3633 -4.5558 -5.5733 2.6087 2.9617 -4.2126 -3.1649 0.4046 -3.6813 -3.9507 -6.1685 -5.1371 0.1495 0.8621 1.5194 -1.4307 -2.0007 2.1607 2.9492 1.9824 0.3775 -3.7558 -4.7884 -5.4619 -0.1016 -3.8261 4.6272 3.15 -1.6007 -0.2705 -1.9417 -2.7521 -3.2262 -0.5358 -3.666 -0.1239 -0.2433 -1.2754 -1.5338 0.7766 1.905 0.8134 -1.7335 -1.0616 3.1768 4.3022 1.1029 3.9367 -1.5993 0.5398 -0.1243 -2.837 0.4022 -0.9348 -4.5708 -0.8418 -1.1742 0.1488 -0.342 -2.5009 -1.7002 0.3857 1.7002 2.157 1.5407 0.8092 -2.6494 -0.1274 3.5505 2.9282 5.1862 4.5736 1.5292 0.2054 1.8317 4.4056 0.3443 -1.6644 -1.795 -0.5761 0.1056 -0.5892 0.1778 0.1397 -0.8736 0.5841 1.5322 0.5847 -1.1296 -1.5508 1.2013 1.2097 2.034 -1.0616 -1.6053 1.1297 0.307 2.6363 -1.141 -1.5991 -0.5212 0.1049 0.3656 -1.4435 -0.9188 1.1336 2.2404 1.1638 0.6475 -1.6521 -1.0385 -2.579 1.1799 0.6107 1.6675 0.2093 3.0993 -0.565 -2.1325 2.1437 0.6989 0.323 0.7647 2.6873 3.2626 3.0583 -2.6084 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0216753900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 22.3712 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.655 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10688039 33 18047760299435286515 11059048 146 17834687362839217149 11421498 54 18044953263672608186 13583140 156 18338521829566097779 15210252 30 18408895040097805756 15475509 84 17544471956051412003 16993438 75 17401480447352514925 20739085 24 18342460287857068919 4409770 3 17333361307964718966 474 4 18124856087785796303 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.72 7.93 6.45 2.08 14.19 6.35 -0.4 -2.33 -3.33 -5.66 1.88 1.53 1.39 -1.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 903.703 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 270 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 76 62 91 52 99 9 11 30 96 23 87 61 49 77 10 37 54 32 19 89 101 46 94 38 69 2 6 75 103 67 24 70 14 45 86 71 78 35 51 109 85 34 25 93 57 12 8 102 3 72 21 50 16 4 33 90 44 95 83 100 56 26 59 13 107 27 68 79 29 106 60 108 36 92 73 105 40 18 81 98 7 88 47 65 17 63 28 20 97 43 66 22 5 39 55 15 82 84 74 41 42 64 53 58 31 48 80 104 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.57 10 -0.14 11 -0.29 13 -0.15 14 0.14 16 0.14 17 -0.29 18 -0.15 19 -0.29 2 -0.65 21 0.06 23 0.66 27 0.15 3 -0.57 30 0.15 31 0.15 34 0.15 4 0.28 41 0.15 42 0.15 43 0.15 5 0.14 51 0.5 6 -0.12 7 -0.29 8 0.54 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 3 2 3 23 anion 4 16 17 20 21 hydrophobe 5 4 6 7 8 10 rings 5 9 12 14 15 19 hydrophobe 23 1 1 0 3 3 0 0 1 46