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2012.11.26 11578080 2 18055914291507031768 12633046 712 18059305374055633459 14068700 675 17274543097210432798 14114206 34 17242751800403088028 15021287 119 18195834910771966441 15082195 135 18125150783072745063 17980427 23 17975947055135809192 20775530 9 18129384795686295638 21987440 362 16050442383939110105 22149856 69 18271257109972326091 23419403 2 17700399301224722832 23522609 53 16844751809793424851 23559900 14 18412828005516534663 23569914 152 16836548079156670285 25222932 49 16269649035854508327 340366 18 18342457058031464351 34797466 226 18187363268681013231 376196 1 17682683179129720948 4017518 198 17913788356642698772 4066623 53 18041278773543778476 46194498 28 18335426772177276350 463206 1 17489867128839973807 5081480 168 18337409161524469029 513532 50 17603587443579007590 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 690.7 13.78 4.23 2.72 19.93 4.36 -0.54 -7.07 3.77 -6.48 3.11 -1.22 -0.03 2.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1488.977 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 382.1 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 3 6 13 15 12 14 9 10 11 16 5 4 7 8 17 2 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.68 11 0.44 13 0.36 14 0.3 15 -0.03 16 0.28 17 0.58 18 0.05 19 0.57 2 -0.57 23 -0.15 24 0.62 25 -0.01 26 -0.15 27 0.3 28 0.03 29 0.28 3 -0.57 30 0.08 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.28 36 0.28 4 -0.57 5 -0.56 52 0.15 53 0.15 54 0.37 55 0.4 6 -0.36 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.66 8 -0.47 9 -0.73 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 4 18 20 21 22 rings 5 7 10 11 12 13 rings 5 8 10 11 14 15 rings 6 28 30 31 32 33 34 rings 6 8 15 23 24 25 26 rings 36 4 4 0 0 0 0 0 1 2