45105434 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 58 59 9 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 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 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 16 17 17 18 18 19 19 20 21 22 22 23 24 24 24 25 26 26 27 27 28 29 29 30 30 30 31 31 31 32 32 33 14 13 23 33 21 8 9 12 10 11 13 16 21 45 10 34 35 11 36 37 38 39 40 41 14 15 16 17 18 42 19 20 43 20 44 23 46 47 22 25 27 29 25 26 30 48 28 31 28 49 50 32 51 52 53 54 55 56 57 33 58 59 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 16 7 13 19 23 46 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 58 59 5.7766 -0.494 -4.0426 -0.4113 3.222 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0.565 -0.6183 0.1645 0.4966 -0.0994 0.301 -0.0312 -1.1212 0.0971 -0.4571 -1.8494 -1.7397 1.7874 1.879 -1.9725 -0.6746 2.6733 1.2809 -0.9417 -1.1598 -1.475 -0.348 -2.1957 -0.1817 0.4607 -1.6369 0.6966 0.3754 -0.2268 -0.9852 0.3326 -0.9098 0.8193 -0.6345 0.355 -1.3749 -2.387 -2.1156 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.01.29 02B0411A00000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 103.502 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.675 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10010297 198 16315592323202415827 10258939 38 18049712225070534008 10290309 65 18267318533607264526 10940486 97 18259993681932690244 11200772 48 18261679164321854436 11285246 1 18126536090350703591 11991303 11 18260269607826828599 12202916 173 17772456903673166214 12293681 25 17985527069572763161 12788726 201 18042679696916733153 12977781 61 18129084779678783584 13540713 4 18200581631382079936 1361 87 17914923966874420726 13690498 29 18335711597133388834 14659021 117 18264489666741033690 14866123 147 18200329787585068083 15439362 3 17614279966668858933 15530120 55 17970375761436118878 15773216 30 17905041449100062989 15803439 3 18117258278191809325 16993438 75 18343297080656807535 17627616 140 18120935010552348863 19301676 85 17836937698386248182 19958102 18 18337108960464116772 21033650 10 17968372446074459242 21344244 181 18343291549461213405 22849339 104 18410292493074213485 23559900 14 17983013650152803123 23572383 38 18201722817398781934 244849 19 17844790650569541704 24771750 20 17688299098446622189 25025965 108 16555363446625624414 255183 313 18196961953519892129 3103668 31 18262226833815644159 4015057 19 17917988352619899616 4017518 198 18192154789567289374 4409770 3 18409168810013846467 44802255 64 18114756910375844884 45266715 3 18053103917266991542 5085150 59 18268980999957961850 508706 21 18411696616710014367 59755656 520 18199196105076185057 6376802 90 18339911689024716720 6669772 16 18123473778668700703 70634741 139 18411707621049170964 9961470 85 18195800766131083890 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 639.3 13.6 7.46 1.67 21.81 9.03 -0.31 -1.04 7.95 -15.57 1.43 0.01 -1.35 3.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1387.742 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 348.6 Conformer RMSD 7 2010.01.29 1 Diverse Conformer ID List 6 2012.02.08 5 95 55 117 123 2 124 122 70 115 34 51 113 83 32 62 89 31 96 77 63 80 41 72 37 71 94 68 121 84 119 9 85 111 106 29 98 118 108 57 22 54 99 14 74 114 53 86 13 64 116 56 93 87 45 35 82 92 24 104 38 78 12 73 7 19 81 30 91 97 79 27 125 66 49 50 109 52 46 48 76 20 16 120 88 58 61 40 103 90 110 36 100 15 75 65 11 23 112 21 47 105 42 101 67 44 102 60 8 25 107 10 43 18 17 69 33 59 26 39 4 28 6 3 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.19 10 0.3 11 0.3 12 0.1 13 0.62 14 0.19 15 -0.15 16 0.12 17 -0.15 18 -0.15 19 -0.11 2 -0.57 20 -0.15 21 0.54 22 0.09 23 0.09 24 -0.14 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.28 30 0.14 31 0.14 32 -0.15 33 -0.01 4 -0.57 42 0.15 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.15 58 0.15 59 0.15 6 -0.66 7 -0.54 8 0.37 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 5 3 23 29 32 33 rings 6 12 14 15 17 18 20 rings 6 22 24 25 26 27 28 rings 6 5 6 8 9 10 11 rings 33 0 0 0 1 1 0 0 1 5