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2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16702297962966331520 10165383 225 18340771447895008145 10299344 5 17967254191293630254 10319926 262 18270956951412461057 10670039 82 13840254871479779694 10674148 151 18040433295613422353 11135926 11 18334285449001331607 11297750 10 14330920697467624484 11456790 92 17703524285307100691 11524674 6 17918273177486290167 117089 54 17244999477396803755 11719270 70 18202004322203185838 11796584 16 18342180002849907031 11991303 11 13045954520295204384 12166972 35 18260551156024341644 13540713 4 15983439343475031916 13540713 5 14997940486908395324 13668630 136 18334575716682860598 13782708 43 18269832185034404687 13885169 127 18335983086348481868 13911987 19 13840257105142243841 14251752 14 18335137583507879693 14420673 8 18335984255070242139 14767858 380 15502370127989048192 14856354 85 18114181956468989063 15021287 119 17603592932732101197 15119646 104 17894910690247665714 15183329 4 15574709197283242400 15198563 99 15068609457805596182 15230672 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59755656 520 16515686654534634529 6009941 240 18342738464631270573 6371380 46 18201996647259768163 999808 66 17530974613623345731 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 557.87 23.73 2.19 1.57 27.77 1.11 -0.47 9.79 -1.71 -2.57 -0.36 0.82 -0.69 0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1127.948 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 330.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 26 56 34 62 60 29 18 37 23 50 3 41 19 54 52 10 32 61 30 40 25 28 15 47 31 59 53 20 49 11 17 45 55 51 14 33 35 2 43 38 16 21 4 27 7 48 58 22 57 13 42 36 39 6 8 44 9 24 5 46 12 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.18 10 -0.42 11 -0.42 12 0.27 13 0.27 14 0.27 15 0.27 16 0.27 17 0.57 18 0.36 19 0.62 2 -0.18 20 0.58 21 0.12 22 -0.18 23 0.03 24 0.18 25 0.18 26 0.18 27 -0.15 28 -0.15 3 -0.18 4 -0.24 40 0.37 43 0.15 44 0.15 45 0.15 5 -0.38 6 -0.57 7 -0.57 8 -0.81 9 -0.55 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 10 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 5 4 11 19 20 21 rings 6 23 24 25 26 27 28 rings 6 8 9 12 13 14 15 rings 28 0 0 0 1 1 0 0 1 2