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MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 72.9983 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.69 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18123751117972278039 10595046 47 18407759235980644962 10670039 82 18410571777807533192 10730089 173 18411982476763697591 10871710 139 18335702702905303125 11101153 10 18336269058377939404 11315181 36 18260834843061599062 11524674 6 15410615912557982295 12107183 9 17758388583312422162 12166972 35 17968376861232371772 12236239 1 18260261945494850674 12788726 201 18409439281147624059 12954195 1 18201722834098447129 13533116 47 18408879621424221762 13540713 5 18117263762532905459 14294032 229 18268996393474354313 14508225 48 18269825562638030597 15064981 194 17824565151371834086 15183329 4 18408888421838344358 15289351 153 18263088881366753300 15537594 2 12463576158062144324 1577012 14 18334297535708500784 16087824 20 18339640046325054317 16126227 98 18127135178360374537 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18259989240656950476 7237137 82 18412260619078024989 7808743 9 18266739086884607729 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 501.63 16.08 3.47 1.03 25.9 4.06 0.04 0.2 -5.59 -6.95 -0.21 0.32 -0.04 -1.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1069.097 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 277.4 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2011.09.13 1 2 11 9 7 4 8 6 10 12 5 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 28 1 -0.53 10 -0.14 12 0.14 13 0.08 14 0.3 15 0.62 16 0.03 18 0.62 2 -0.57 20 0.12 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 0.28 3 -0.57 4 -0.36 42 0.45 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.47 6 -0.55 7 -0.03 8 0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 donor 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 6 20 21 22 23 24 25 rings 6 5 7 10 13 15 16 rings 6 7 8 9 10 11 12 rings 26 0 0 0 0 0 0 0 1 19