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ncbi.nlm.nih.gov 2012.11.26 036B99E90000000A Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 91.3504 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 14045737150198949136 10378564 45 16370444453612008853 10693767 8 17676199139510699827 10816530 90 11458425747790233367 11475781 23 15285644334455060637 11796584 16 18124598583163586600 12596602 18 11384116345638062959 12661589 4 18272093846045866831 13533116 47 17988922284080084747 13782708 43 18130786751027762701 14211702 104 18340490066875010195 14251740 57 17916313744744374206 14347332 77 18335139748598866277 14931854 50 15792029822545205814 15119646 104 18339932532874933099 15183329 4 17167860859932201013 15188451 53 18343016658136520011 15352257 5 18412260641122606239 15392192 104 15122947447837130373 15475509 35 18202280286251506786 15510800 12 18200872851465596102 17134984 74 18337116755819650982 19377110 9 13326847834486343793 1979834 28 14692574303573166148 20028762 73 18271244919658095463 20567600 234 13830125096849716299 20567600 247 18335424517235302867 20691028 202 12180105576959702935 20721686 146 14057865923079314870 20775438 99 17749677389009273434 21344244 78 15626221312549147331 21641784 216 15213293089661715439 21792934 111 14907908133515389771 221357 26 16587738729070218493 23569914 152 16664274505625863639 25222932 49 17917703656364234942 29717793 49 17749388174469449857 3004659 81 17894628171514449097 3178227 256 13110692601703871540 4066623 53 15140951834350733782 465052 167 17275106098650064576 5104073 3 14620248399118418027 513532 50 17458344186659131396 5951187 136 9439111079497495898 59682541 52 17022620858138787891 6898599 12 13551773858690997689 8988823 20 18060134362303065200 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 547.53 19.47 2.56 2.24 49.57 2.05 -0.66 14.28 -2.48 -2.64 0.06 -3.55 -1.03 -0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1169.068 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 304 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 10 69 56 14 54 65 52 46 39 4 32 59 12 15 44 50 27 43 16 20 70 51 11 64 3 25 55 33 66 35 5 71 23 36 8 42 26 37 62 72 9 47 18 49 19 24 7 57 1 28 30 45 29 2 21 63 41 38 31 34 68 22 17 61 13 48 40 58 6 60 67 53 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 1 0 0 0 0 0 1 2