52586526 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 9 8 8 8 7 7 7 7 7 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 3 -1 9 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 17 18 18 19 19 20 20 21 21 22 22 25 25 26 26 27 27 28 17 24 9 9 10 11 14 12 13 15 16 19 40 16 24 23 12 29 30 13 31 32 33 34 35 36 16 37 38 17 18 20 21 39 22 25 23 41 23 42 24 26 27 43 28 44 28 45 46 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 1 1 1 2 1 1 1 1 2 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 3.346 -5.0211 7.7645 7.8322 -0.8524 1.9127 -3.6853 -3.5669 7.2227 0.162 -0.2996 1.3969 0.919 -2.0477 3.2372 -3.1691 3.9349 3.8603 -4.7293 5.2554 5.1807 -5.2187 5.8783 -4.5968 -5.2955 -6.2624 -6.3381 -6.8199 0.457 -0.2448 -1.0346 -0.0131 2.1535 1.1348 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Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 8358258163923132367 10319926 262 10663547075369848481 105312 117 14345798249267975857 10554248 39 15574708080808335370 10693767 8 18263643958207095426 117089 54 17829332733461582891 12035758 1 14405183971816981100 12166972 35 18342458174733367185 12236239 1 18130796616720694184 12539765 74 11098153145932030130 13668630 136 18130792243990254366 13673619 4 17203327827477929737 13690498 29 18335696166228517525 13782708 43 17346601833756367710 14123256 34 16988844981835265434 14211702 104 17560531603338515150 14341114 176 11455901281897912395 14528608 73 17676483955950549000 14931854 50 17531232981849726079 15064986 266 18187090572775659249 15183329 4 18113333098335996754 15348495 7 10951760898100156471 15716309 27 15554446301272921881 16110190 28 10447927287079642059 17686467 74 17489863831312009648 17780758 139 12823294598692918155 1813 80 16128382613977361281 18643901 69 18413108382041641567 18681886 176 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18272089418234965919 44880568 143 18335137579303428172 4938544 92 14907636558153849915 50009960 94 16913421607250010638 504843 32 14418142837184111337 58083652 198 14189279448717626195 636775 8 17203620285366407246 6608658 132 17095512968933814021 8863177 126 17416957508206566863 9953998 17 12535629371301819967 999808 66 16845292748002562663 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 526.44 21.93 2.04 1.72 14.9 0.5 -0.45 12.64 11.42 -2.4 0.24 -0.62 -0.48 -0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1150.882 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 285.6 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2012.02.08 2 72 43 85 101 56 71 17 57 14 40 88 23 108 87 30 109 102 100 82 19 52 98 28 79 47 89 75 18 77 44 61 39 68 7 76 29 80 93 66 45 15 99 107 51 31 13 9 70 73 91 16 103 55 53 96 105 60 46 35 38 97 32 78 25 37 64 41 10 81 95 58 33 62 36 48 24 42 54 74 27 104 20 11 49 34 69 90 50 26 83 65 3 67 63 111 84 22 92 106 21 1 110 4 59 12 6 86 94 8 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 -0.19 10 0.27 11 0.27 12 0.37 13 0.37 14 0.33 15 0.1 16 0.44 17 0.19 18 -0.15 19 0.1 2 -0.57 20 -0.15 21 -0.15 22 0.09 23 0.13 24 0.69 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.52 39 0.15 4 -0.52 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.81 6 -0.84 7 -0.55 8 -0.66 9 0.91 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 cation 1 6 cation 1 7 donor 1 8 donor 6 15 17 18 20 21 23 rings 6 19 22 25 26 27 28 rings 6 5 6 10 11 12 13 rings 6 7 8 16 19 22 24 rings 28 0 0 0 0 0 0 0 1 10