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Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 95.1695 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.842 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18336828577253098146 1100329 8 18336549438169014219 11578080 2 17024569115918995495 11646440 116 18411146860843041171 12107183 9 17616531758182448282 12166972 35 17967817167238518868 12236239 1 18187364324510115302 12516196 113 18342738550197936958 12553582 1 18339624699441359659 12788726 201 18336824199821834458 13402501 40 18340767134634318040 13631057 29 18411418376370957564 14068700 675 18409168818335321260 14347332 77 18267021657415686294 14394314 77 18337395946222043153 14787075 74 18335422374056924602 14790565 3 17620477900882809009 14866123 147 18199756847479732769 14931854 50 18335137566396654286 15183329 4 18335986394238437570 15419008 47 17846771906894480240 15439362 3 18048596211952098221 16087824 20 18267304236927187005 16994733 274 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Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 550.49 14.88 4.24 1.01 12.03 3.52 0.31 -7.64 -4.14 -1.84 1.51 0.06 0.21 -0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1150.498 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 313.8 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 28 17 15 27 9 13 3 29 11 12 18 22 20 23 4 26 6 10 24 21 14 16 5 25 19 8 7 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.08 10 0.18 11 -0.14 12 -0.09 13 0.28 14 0.46 15 0.28 16 0.1 17 0.81 2 -0.38 21 0.5 22 0.54 23 0.09 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.56 4 -0.43 44 0.37 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 6 -0.57 7 -0.49 8 -0.49 9 -0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 4 15 18 19 20 hydrophobe 5 1 9 11 12 16 rings 6 23 24 25 26 27 28 rings 6 3 9 10 11 13 14 rings 28 0 0 0 0 0 0 0 1 11