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0.6233 0.5316 -1.0202 -2.114 -0.7011 0.4636 -0.3998 -0.6119 -1.9431 -0.9827 -1.3103 1.7369 1.38 1.9074 -3.1213 -2.7252 -2.7023 1.0294 -1.7325 -1.2992 3.0495 3.0293 3.2918 2.0381 3.1972 0.733 2.6674 -0.6514 0.3862 -1.3954 -1.1178 -2.4781 3.0092 3.9771 1.996 -2.8468 -3.5198 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396779300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 105.8347 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.837 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17603588552060651222 10675989 125 18337672013729497888 12166972 35 17203331156631315747 12788726 201 18269275656041052665 1361 2 17676496080944160060 14114211 68 17822022994916864774 15183329 4 18411979140634242845 15439362 3 17899989527366570660 19319366 153 18187917391928768690 21792965 302 18412828010402696468 23559900 14 17417245567594820255 2818148 4 17771357378728283018 404807 78 17242185754210815475 513532 50 17917417778640091554 57527306 92 17917703643453024496 6086070 43 18202277035852261493 70251023 43 18202006486702853786 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 770.05 15.09 4.2 2.85 31.3 0.53 -1.11 -0.42 11.91 -2.46 -3.59 -3.28 0.33 -1.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1641.426 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 427.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 25 28 37 11 33 32 36 24 27 38 26 22 17 6 31 3 39 16 12 30 40 23 34 13 41 15 18 8 4 29 7 5 2 19 9 35 20 21 10 14 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.56 10 0.27 14 0.28 15 0.27 17 0.3 18 0.27 2 -0.57 20 0.3 21 0.71 22 0.42 23 -0.24 24 -0.05 25 -0.14 26 0.05 27 0.28 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 0.26 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.81 5 -0.66 6 0.05 73 0.15 74 0.15 78 0.15 79 0.15 80 0.15 81 0.15 82 0.4 83 0.15 84 0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 cation 1 6 cation 5 6 23 24 28 30 rings 6 25 26 31 32 36 37 rings 6 28 30 34 35 38 39 rings 6 7 8 9 11 12 13 rings 39 3 3 0 0 0 0 0 1 1