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-0.2304 -0.9956 -2.2058 -1.7059 -2.4325 -2.5082 -3.2087 -1.3803 1.1551 0.14 0.5874 0.4193 2.9382 2.5813 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0401729D00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 62.1869 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.824 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10692045 39 16558482936600368246 11211813 15 9727631678883625611 117089 54 18335707177612795107 11756154 5 18335413595486916698 11809386 21 18191015717158876912 12166972 35 17749112205672247508 12422481 6 17847067687747798871 12655364 131 17846503595966644719 12760667 363 18334013908430981099 13008946 335 17482567295598441665 13257819 101 12247414366980498801 13673619 4 17967812790719493791 13782708 43 17821722879296207922 14123256 34 18334296482845661250 14251764 30 18408604789949105883 14420673 8 18408886244157731667 14767858 380 11530754934021248195 14955137 171 18339924917428399277 15021287 119 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18188771789508685403 9896288 288 18197214750219446584 999808 66 18410855451881488882 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 549.3 19.58 4.19 1.55 29.08 3.19 -0.08 -23.12 7.06 -2.25 0.56 -1.15 -1.05 1.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1160.381 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 310.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 77 44 65 33 8 85 43 67 18 89 47 26 75 51 56 64 11 13 84 31 53 59 60 83 86 79 58 81 76 22 63 35 42 52 38 78 37 7 54 46 49 16 36 10 9 45 40 66 82 80 12 34 41 70 3 55 29 50 27 32 28 23 73 68 62 74 20 24 71 57 15 21 72 69 5 19 2 88 48 61 30 14 17 25 87 39 4 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 -0.08 10 0.27 11 0.28 12 0.28 13 0.37 14 -0.18 15 0.26 16 -0.14 17 0.04 18 0.18 19 0.32 2 -0.56 20 0.72 21 0.41 22 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.81 4 -0.87 41 0.4 49 0.15 5 -0.57 50 0.15 51 0.4 52 0.4 53 0.15 54 0.15 55 0.15 6 -0.62 7 -0.9 8 0.27 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 2 acceptor 1 23 hydrophobe 1 3 cation 1 4 donor 1 7 donor 4 4 5 6 20 cation 5 1 14 15 16 17 rings 6 2 3 8 9 11 12 rings 6 22 24 25 26 27 28 rings 6 5 6 15 17 20 21 rings 28 0 0 0 0 0 0 0 1 26