24979917 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 35 8 8 8 8 7 7 6 6 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 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 13 14 15 15 16 16 17 18 18 18 20 20 20 21 21 21 23 23 24 24 25 25 26 26 27 27 27 28 28 29 8 11 14 18 19 22 19 20 21 22 23 48 9 12 13 10 30 31 11 15 14 32 33 34 35 36 37 16 17 38 17 39 40 19 41 42 22 43 44 45 46 47 24 25 26 27 28 49 29 50 51 52 53 29 54 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 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 -5.5701 -0.4572 1.893 4.973 1.3763 3.7867 0.3698 -1.5865 -2.1264 -0.9925 -0.1017 -2.6487 -1.0878 1.0284 -0.7802 1.2594 0.3608 3.2665 4.0841 2.7545 4.5529 1.4343 -1.0129 -1.9666 -1.4174 -3.325 -1.5609 -2.776 -3.7297 -3.025 -2.3332 -2.2452 -2.9727 -3.5268 -0.652 -0.2953 -1.8986 -1.4806 2.1101 0.5496 3.4248 3.6452 3.0513 2.6526 5.1042 5.2677 3.8731 0.6027 -0.7459 -4.0694 -0.9759 -0.9736 -2.4298 -3.0762 -2.2164 1.7171 0.7415 0.3018 -2.3102 -1.5072 -2.0604 2.5797 3.2021 2.9179 2.0559 1.7145 3.6555 1.5893 3.3485 2.0217 2.8968 0.8169 -0.1489 -2.0787 -2.476 -2.1671 -2.0959 -1.9737 -2.2539 -2.0101 -1.8017 -2.2905 -2.1686 2.6903 4.2724 1.234 0.9049 2.3039 3.1972 4.2614 4.3227 4.014 1.6925 3.2172 0.5455 1.832 -3.0867 -1.473 -3.1191 -1.9883 -3.0864 -1.9495 -2.3531 -1.9142 -2.6623 -0.8857 -1.7198 -2.4127 -0.6351 -1.2681 0.0431 -1.1307 -1.3865 -0.2872 0.7214 -1.5898 -0.2808 0.6273 0.0107 -2.2696 -2.5629 0.6543 1.9246 1.9614 2.5926 0.4299 -0.4015 0.5742 -1.0615 -0.1695 0.422 1.4327 -0.9037 1.1177 2.8608 -1.2184 -0.2076 0.0806 -0.3756 -3.1681 -1.6064 -2.5524 -3.458 -2.1093 -2.873 2.4175 2.5483 3.6137 1.4782 0.2584 0.8847 1.478 -0.3688 -1.729 -1.662 1.7043 -1.7439 1.9048 3.2016 2.9858 3.5231 -2.2561 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017D29CD00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 95.2824 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.849 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10119406 146 16757488739208153326 104564 63 18410865360370819978 10688039 33 18260552250702665350 11244481 83 14252554006380866107 11578080 2 17703210850682123026 12156800 1 17902473096378221019 12788726 201 18040988561885843698 13402501 40 18337099164055203543 13947920 24 17896043316110178268 14022347 108 17606380289028774033 14363568 33 17467373526132491085 150020 26 17688040021186062563 151778 21 17036433211106557115 15210252 30 17823978050764826452 15420108 30 17121957584991085194 16728300 4 13467920596230385380 17138139 8 17837734912924313397 17357779 13 18338231669152339719 19319366 153 16547779998241763408 20905425 154 17901904726576881227 21285901 2 18263635324303763796 21641784 216 18116174279985835012 238918 7 17691644134360270593 35225 105 17909299916983474077 394222 165 16670488811737369843 469060 322 17389420071842319769 6287921 2 17186155908136508447 6443956 14 18198061584974150523 7237137 82 18266762220253392326 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 569.31 7.54 5.51 2.4 0.12 3.63 0.64 -7.92 -2.64 -1.15 -0.5 -0.77 1.72 2.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1198.9 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 329.5 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 2 23 60 33 78 27 5 65 31 3 22 46 92 39 42 86 15 21 34 85 44 17 88 13 50 83 80 53 84 64 16 35 95 82 94 9 7 81 47 8 61 91 67 26 63 19 45 29 90 70 36 30 38 25 10 1 43 87 6 51 59 24 93 74 20 48 75 4 12 57 73 32 49 68 18 71 28 72 62 76 58 11 55 14 54 40 89 66 69 41 77 52 79 56 37 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.11 10 -0.14 11 0.08 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 0.34 19 0.57 2 -0.36 20 0.36 21 0.3 22 0.57 23 0.12 24 -0.14 25 -0.15 26 -0.15 27 0.14 28 -0.15 29 0.11 3 -0.36 38 0.15 39 0.15 4 -0.57 40 0.15 48 0.37 49 0.15 5 -0.57 50 0.15 54 0.15 6 -0.66 7 -0.55 8 0.28 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 3 8 12 13 hydrophobe 5 2 8 9 10 11 rings 6 10 11 14 15 16 17 rings 6 23 24 25 26 28 29 rings 29 0 0 0 0 0 0 0 1 2