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2.4015 1.8976 2.8234 -1.6776 1.4194 -0.3875 1.1616 1.5264 -0.6915 -0.6659 1.6586 1.7088 3.0097 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F9050400000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 253.8524 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 92.86 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11007060 377 18410290325160156007 11135926 11 18261393287779515159 11456790 92 18341056220461857064 11828532 37 18188211000140104466 12107698 1 17846776278574860170 12166972 35 18060417989765188304 12422481 6 18264498441274686681 13782708 43 18342176687019272486 13811026 1 18410569617449773335 14725015 67 18339349778679753196 14840074 17 12468360154502417890 15001296 14 17677053576557977932 15840311 113 18130236986777434217 21223535 225 18199750250415182085 21814621 53 18261958547554761234 23516275 137 13407922407346245688 23559900 14 18335140934115159910 249057 3 18410291402864910702 3383291 50 18040442065989758538 4015057 19 18130782390897407736 404807 14 17697052344279135566 4144715 1 18116438235390401322 4173938 77 16515693268541937508 4760202 170 18059563652083257393 508706 21 18408317770807770132 6523845 18 18260831484640033363 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 939.74 18.6 3.82 2.47 1.76 0.84 -1.01 -0.4 2.34 2.23 -0.95 -0.42 -0.73 1.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 2067.518 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 498.4 Conformer RMSD 7 2010.09.21 1.2 Diverse Conformer ID List 6 2012.02.08 2 12 20 19 22 11 14 7 15 1 18 3 8 10 13 9 21 17 6 5 16 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.68 10 -0.57 11 -0.81 12 -0.24 15 0.27 17 0.28 19 0.28 2 -0.68 20 0.28 22 0.28 25 0.28 27 0.27 29 0.28 3 -0.56 31 0.28 32 0.27 33 0.28 35 0.28 36 0.28 37 0.28 38 0.63 39 0.09 4 -0.56 40 0.12 41 -0.15 42 -0.15 43 -0.15 44 -0.15 45 0.57 46 0.57 47 0.06 48 0.06 5 -0.56 6 -0.56 7 -0.43 71 0.4 72 0.4 8 -0.57 9 -0.57 90 0.15 91 0.15 92 0.15 93 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 18 1 1 acceptor 1 1 donor 1 10 acceptor 1 11 cation 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 1 9 acceptor 5 12 45 46 47 48 rings 6 13 14 21 22 28 30 rings 6 39 40 41 42 43 44 rings 8 11 13 14 15 17 20 21 27 rings 8 13 14 15 16 17 18 19 20 rings 8 16 18 19 23 24 25 26 29 rings 49 14 12 2 0 0 0 0 1 4