PC-Compound ::= { id { id cid 4091 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { n, n, n, n, n, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7 }, aid2 { 6, 7, 8, 8, 9, 8, 16, 9, 17, 18, 9, 19, 20, 10, 11, 12, 13, 14, 15 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, conformers { { x { { -15155, 10, -4 }, { 717, 10, -3 }, { -6602, 10, -4 }, { 29005, 10, -4 }, { 15201, 10, -4 }, { -12978, 10, -4 }, { -278, 10, -2 }, { -526, 10, -3 }, { 16419, 10, -4 }, { -6868, 10, -4 }, { -22427, 10, -4 }, { -7919, 10, -4 }, { -34061, 10, -4 }, { -33495, 10, -4 }, { -2598, 10, -3 }, { -15953, 10, -4 }, { 36259, 10, -4 }, { 31387, 10, -4 }, { 652, 10, -3 }, { 23007, 10, -4 } }, y { { -36, 10, -2 }, { 2154, 10, -4 }, { 18744, 10, -4 }, { -4475, 10, -4 }, { -296, 10, -4 }, { -17839, 10, -4 }, { 51, 10, -4 }, { 5926, 10, -4 }, { -664, 10, -4 }, { -19541, 10, -4 }, { -23145, 10, -4 }, { -22289, 10, -4 }, { -8696, 10, -4 }, { 6744, 10, -4 }, { 5078, 10, -4 }, { 20901, 10, -4 }, { -6688, 10, -4 }, { -5194, 10, -4 }, { 2314, 10, -4 }, { -2678, 10, -4 } }, z { { -79, 10, -3 }, { -8185, 10, -4 }, { -162, 10, -3 }, { -3361, 10, -4 }, { 14348, 10, -4 }, { -3082, 10, -4 }, { 5511, 10, -4 }, { -3455, 10, -4 }, { 634, 10, -4 }, { -12008, 10, -4 }, { -4674, 10, -4 }, { 5541, 10, -4 }, { 7568, 10, -4 }, { -1018, 10, -4 }, { 15067, 10, -4 }, { 1923, 10, -4 }, { 3371, 10, -4 }, { -13192, 10, -4 }, { 18892, 10, -4 }, { 20371, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00000FFB00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 285816, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25471, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "12897270 3 12612752440751402267", "15310529 11 16009022882628712775", "16714656 1 18409735040652414463", "18185500 45 18115019822229640547", "20653091 64 17901385920091554195", "21040471 1 17905034868239883692", "23552333 60 17240477005291678128", "29004967 10 15936407861870315125", "5084963 1 17989202616447671189" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 16031, 10, -2 }, { 351, 10, -2 }, { 14, 10, -1 }, { 91, 10, -2 }, { 54, 10, -2 }, { 2, 10, -2 }, { 25, 10, -2 }, { -67, 10, -2 }, { 48, 10, -2 }, { -66, 10, -2 }, { -21, 10, -2 }, { 26, 10, -2 }, { 0, 10, 0 }, { -4, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 300756, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 974, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 2, 7, 1, 8, 5, 3, 6, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "14", "1 -0.79", "16 0.4", "17 0.4", "18 0.4", "19 0.4", "2 -0.66", "20 0.4", "3 -0.85", "4 -0.85", "5 -0.85", "6 0.37", "7 0.37", "8 0.71", "9 0.55" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 2, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "5", "1 3 donor", "1 4 donor", "1 5 donor", "4 1 2 3 8 cation", "4 2 4 5 9 cation" } } }, count { heavy-atom 9, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } }