46499178 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 8 8 8 8 7 7 7 6 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 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 15 16 17 17 17 18 18 18 19 19 20 20 22 23 23 24 25 25 25 26 27 27 27 28 28 29 29 30 12 15 26 30 21 8 11 12 14 15 43 16 21 44 9 31 32 10 33 34 12 35 36 13 37 38 14 39 40 41 42 16 20 21 22 23 19 22 25 24 27 26 45 46 24 47 48 49 50 51 28 52 53 54 29 55 30 56 57 2 2 1 1 2 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 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 16 7 15 20 26 45 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 -6.2342 -0.0936 4.1627 -0.5924 -4.3405 -0.7711 1.5529 -4.0772 -5.304 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1.1951 -0.2452 0.584 -1.1372 0.6221 -1.0502 -1.0062 -1.6799 0.5808 1.2931 1.0431 -0.702 -1.0255 0.0937 0.3158 -1.031 1.9855 1.7138 -1.0352 -2.3169 -2.0379 0.7156 -0.9694 0.3166 -0.5551 -1.2908 -1.0206 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.07.16 02C5856A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.6615 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.674 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 17978521836617260870 10930396 42 18195779957372920042 10940486 97 17916851504530072839 11273773 38 18193557762425887653 11720765 8 18341890809769836964 12166972 35 18131064935880475755 12293681 160 18114467760403969802 12788726 201 18049439249507177378 13590594 115 18339367336136716577 14028597 1 17679293084344678170 14068700 675 18129659690683451488 14114211 68 18047763873502633117 14294032 229 17765158263809530058 14849402 71 18410862053720586761 15198563 99 18124602976978688052 15210252 30 18334856091625729954 15297060 5 17762909062309614721 15439362 3 18337390547237363221 15775530 1 17972042706251743474 16087824 20 18195249906241081505 16988056 13 18339632421344132604 16992727 255 18044097851894061965 18681886 176 18343010069947364451 20642791 239 18334585637392864858 21285901 2 17558832780221623374 23559900 14 18342726443360310883 24771293 8 18343576327146520768 24771750 20 18120666978617020710 3298306 158 17908431603793258468 340366 18 17988636424090068823 4046055 25 18198061378605088054 6608658 132 18048617936291541046 9982175 49 18124339141164182193 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 578.97 12.48 7.44 1.21 12.86 10.35 -0.16 -7.96 6.7 -8.15 -0.36 -0.04 0.03 -0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1226.227 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 323.7 Conformer RMSD 7 2010.07.16 1.2 Diverse Conformer ID List 6 2012.02.08 1 88 107 46 86 135 29 25 23 48 24 104 103 123 62 133 37 127 57 65 124 81 18 77 99 19 122 125 68 114 54 73 74 108 102 101 96 71 94 28 132 52 66 126 64 112 111 7 72 97 93 32 116 56 85 67 75 120 131 47 55 40 79 136 38 95 33 34 76 49 82 30 70 89 134 129 31 78 45 61 115 41 98 50 106 80 21 92 36 130 84 51 27 90 117 119 128 63 118 39 105 26 42 53 83 3 60 100 87 17 113 109 2 4 5 121 110 91 35 59 43 8 58 22 9 69 12 16 44 20 10 13 15 14 6 11 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 37 1 -0.57 10 0.06 11 0.3 12 0.57 14 0.3 15 0.62 16 0.12 17 0.09 18 -0.14 19 -0.14 2 -0.57 20 -0.11 21 0.54 22 -0.15 23 -0.15 24 -0.15 25 0.14 26 0.09 27 0.14 28 -0.15 29 -0.15 3 -0.28 30 -0.01 4 -0.57 43 0.37 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.66 55 0.15 56 0.15 57 0.15 6 -0.73 7 -0.54 8 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 5 3 26 28 29 30 rings 5 5 8 9 10 12 rings 6 17 18 19 22 23 24 rings 30 0 0 0 1 1 0 0 1 20