PC-Compounds ::= { { id { id cid 6403 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6 }, aid2 { 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, order { single, single, single, single, single, single, 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 { { -4312, 10, -4 }, { 8952, 10, -4 }, { -4844, 10, -4 }, { -16487, 10, -4 }, { -5043, 10, -4 }, { 21733, 10, -4 }, { 9192, 10, -4 }, { 9115, 10, -4 }, { 2873, 10, -4 }, { -3603, 10, -4 }, { -145, 10, -2 }, { -16513, 10, -4 }, { -16395, 10, -4 }, { -25891, 10, -4 }, { 266, 10, -3 }, { -14729, 10, -4 }, { -384, 10, -3 }, { 22593, 10, -4 }, { 30421, 10, -4 }, { 22439, 10, -4 } }, y { { -43, 10, -4 }, { -6324, 10, -4 }, { -151, 10, -3 }, { -7253, 10, -4 }, { 14912, 10, -4 }, { 218, 10, -4 }, { -16964, 10, -4 }, { -5971, 10, -4 }, { 4425, 10, -4 }, { -11965, 10, -4 }, { 192, 10, -3 }, { -6414, 10, -4 }, { -17915, 10, -4 }, { -302, 10, -3 }, { 20743, 10, -4 }, { 19149, 10, -4 }, { 16472, 10, -4 }, { -385, 10, -4 }, { -4953, 10, -4 }, { 10701, 10, -4 } }, z { { -151, 10, -4 }, { -5157, 10, -4 }, { 15182, 10, -4 }, { -6172, 10, -4 }, { -3651, 10, -4 }, { -51, 10, -4 }, { -2467, 10, -4 }, { -16128, 10, -4 }, { 20189, 10, -4 }, { 18222, 10, -4 }, { 19086, 10, -4 }, { -17096, 10, -4 }, { -3648, 10, -4 }, { -2469, 10, -4 }, { 1497, 10, -4 }, { -751, 10, -4 }, { -14429, 10, -4 }, { 10828, 10, -4 }, { -427, 10, -3 }, { -3075, 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 "0000190300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 108061, 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 { 1015, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "137420 1 16743923505276132339", "139733 1 12180113263932609231", "20096714 4 17684931302065791716", "21040471 1 17906449926867356884", "24536 1 17459210520101090254", "29004967 10 18337113478827805443", "5943 1 17698761242850914825" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 12348, 10, -2 }, { 21, 10, -1 }, { 115, 10, -2 }, { 113, 10, -2 }, { 103, 10, -2 }, { 45, 10, -2 }, { 51, 10, -2 }, { -34, 10, -2 }, { -31, 10, -2 }, { -27, 10, -2 }, { -22, 10, -2 }, { -26, 10, -2 }, { -1, 10, -1 }, { -1, 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 { 215439, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 851, 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 { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "0" } }, { 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 { 1, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "2", "1 6 hydrophobe", "4 1 3 4 5 hydrophobe" } } }, count { heavy-atom 6, 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 1 } } }