20783187 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 5 9 6 22 8 23 5 6 7 10 8 11 12 13 14 15 16 17 18 19 20 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 5 6 7 10 3 1 5 1 4 8 11 3 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 -1.1308 2.9448 -2.5982 0.8552 -0.6837 1.5458 1.4167 -1.1745 -1.1752 1.1447 -1.1482 1.167 1.4024 1.3293 2.4767 0.8874 -0.8702 -0.8283 -1.6268 -0.1754 -1.7999 3.3367 -2.8839 1.1264 0.2385 -1.2487 0.0222 -0.0294 0.0449 -1.1426 -1.2763 2.2649 0.9366 -0.0346 0.8655 -0.8953 -2.0978 -0.9872 -1.2298 -2.1962 -1.2951 3.0842 2.5863 2.0829 0.2488 -2.0496 -0.348 -0.7019 -0.4166 0.5097 0.3632 -0.8636 1.3315 -0.3711 0.4967 1.0399 1.359 -1.4808 -1.405 0.8043 1.5594 2.2862 0.1346 -1.4084 -0.0705 0.7977 1.3769 -1.5918 -0.8883 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013D205300000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 21.151 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.451 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 14079727082259087789 12716758 59 18128824045088205370 12897270 3 18340211898447552270 137420 1 10030047993006611666 16714656 1 18343028812783230271 18185500 45 18186793673574356378 20653085 51 18049475615348368996 20711978 78 15123792902747062190 20711985 344 18272651229689367627 21040471 1 17910668765862630585 21930827 45 17773596022829871673 228727 97 18260839240564784772 23211744 25 17321829002873538982 23552333 60 17677033707506418899 23552423 10 18042676217677114875 5084963 1 17754444660598988937 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 167.61 3.08 1.82 1.05 0.91 0.67 0.17 -0.27 -0.67 -1.36 0.22 0.51 -0.15 -0.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 303.454 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 108.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 108 76 116 78 46 39 120 89 81 67 50 5 109 84 55 105 25 47 97 19 64 126 62 30 83 45 87 110 119 129 60 51 117 3 66 69 26 56 82 103 85 115 94 65 44 122 114 43 98 124 96 23 33 112 121 74 71 70 100 123 28 22 101 32 113 88 41 61 72 13 90 75 93 37 58 63 104 17 21 20 29 125 49 9 57 106 52 86 10 111 7 59 27 68 107 127 77 36 79 31 118 6 92 42 35 8 99 102 1 91 34 48 38 53 16 73 128 11 12 15 14 24 4 80 40 18 54 95 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 -0.56 2 -0.68 22 0.4 23 0.4 3 -0.68 5 0.28 6 0.28 8 0.28 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 7 hydrophobe 9 2 0 2 0 0 0 0 1 1