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ncbi.nlm.nih.gov 2012.11.26 036B99F400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 91.3825 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.692 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17846212285883409018 10299344 5 8358260354562175193 10554248 39 18334292102226822847 11719270 70 18342458144990362583 11796584 16 16226057703602769346 12236239 1 17704075075817534167 12516196 113 17132114633148760977 13533116 47 17917718963337748406 13782708 43 17168720746818868171 13914758 101 18040431062958382953 14170010 4 18412545396947532583 14347424 109 18113612413435021408 15183329 4 18410863157464073309 15352257 5 13551192178338056993 15419008 145 17968930886724325497 15475509 35 16081633527353630168 15537594 2 9007056842600708337 1577012 14 18335140955431604357 17349148 13 18341048614122475350 20105231 36 8358253787510311281 20157964 124 18413393137381569991 20511986 3 17847053377265129471 20715895 44 18411703209616493827 21150785 3 9799689320361028299 21223535 225 18042113277490054445 21344244 181 11242245208928765296 21781051 124 15213314014763655729 21859007 373 17895743011944042549 22149856 69 17702407176850627059 23522609 53 9078284430035783175 23559900 14 18270699635595668206 29717793 49 17774451499180419839 3411729 13 18042691783588161580 34797466 226 14333411163843161921 4072396 5 18410853274248439886 4073 2 17532099478031502843 4325135 7 15770053938694492155 4340502 62 17989201538637947830 437795 51 10159693620866774357 5104073 3 18042133209868363259 54039377 194 9078576797292221048 57527293 21 18194938921329862634 6371009 1 18413674612933787553 8509985 295 18113336436058134196 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 547.53 21.78 2.24 1.58 52.28 0.67 -0.3 2.69 -5.94 -3.39 0.96 -2.16 0.03 -0.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1169.093 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 303.9 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 12 30 57 52 70 59 79 45 71 61 54 40 90 72 7 36 21 28 38 58 63 80 6 48 16 27 51 56 85 11 24 66 31 75 91 50 43 47 88 74 55 82 44 62 92 87 32 76 17 41 86 39 68 23 83 2 26 67 20 37 3 69 22 25 81 42 29 34 10 46 65 14 13 77 19 89 73 78 84 4 60 15 33 18 64 49 8 53 35 5 9 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 0.37 12 0.27 13 0.3 14 0.54 15 0.12 16 0.09 17 0.06 18 -0.15 19 0.06 2 -0.57 20 0.09 21 -0.15 22 -0.15 23 0.54 24 0.3 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.5 4 -0.57 41 0.37 42 0.15 43 0.15 44 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 6 -0.73 7 -0.48 8 0.27 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 5 5 8 9 10 11 rings 6 15 16 17 18 21 22 rings 6 19 20 25 26 27 28 rings 7 1 7 15 17 19 20 23 rings 28 1 0 1 0 0 0 0 1 2