PC-Compounds ::= { { id { id cid 8114 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7 }, aid2 { 2, 3, 4, 8, 9, 5, 10, 11, 6, 12, 13, 7, 14, 15, 16, 17, 18, 19, 20, 21 }, order { single, 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, 21 }, conformers { { x { { -2, 10, -4 }, { -1175, 10, -3 }, { 11751, 10, -4 }, { -23911, 10, -4 }, { 23911, 10, -4 }, { -3689, 10, -3 }, { 36891, 10, -4 }, { -11868, 10, -4 }, { -11826, 10, -4 }, { 11867, 10, -4 }, { 11826, 10, -4 }, { -23529, 10, -4 }, { -23589, 10, -4 }, { 23529, 10, -4 }, { 23588, 10, -4 }, { -37585, 10, -4 }, { -45458, 10, -4 }, { -37646, 10, -4 }, { 37586, 10, -4 }, { 45459, 10, -4 }, { 37647, 10, -4 } }, y { { -388, 10, -3 }, { 4112, 10, -4 }, { 4114, 10, -4 }, { -5023, 10, -4 }, { -5023, 10, -4 }, { 2851, 10, -4 }, { 285, 10, -3 }, { 10489, 10, -4 }, { 10499, 10, -4 }, { 10491, 10, -4 }, { 105, 10, -2 }, { -11689, 10, -4 }, { -11546, 10, -4 }, { -11688, 10, -4 }, { -11546, 10, -4 }, { 9141, 10, -4 }, { -3959, 10, -4 }, { 9299, 10, -4 }, { 9139, 10, -4 }, { -396, 10, -3 }, { 9298, 10, -4 } }, z { { 0, 10, 0 }, { 32, 10, -4 }, { -32, 10, -4 }, { 64, 10, -4 }, { -64, 10, -4 }, { -52, 10, -4 }, { 52, 10, -4 }, { -8886, 10, -4 }, { 8942, 10, -4 }, { 8886, 10, -4 }, { -8944, 10, -4 }, { -8635, 10, -4 }, { 8873, 10, -4 }, { 8635, 10, -4 }, { -8873, 10, -4 }, { -8983, 10, -4 }, { -2, 10, -3 }, { 8762, 10, -4 }, { 8984, 10, -4 }, { 21, 10, -4 }, { -8762, 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 "00001FB200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 10318, 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 { 15223, 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 { "11062470 55 18410575088968641185", "12932764 1 18338784671950700550", "14325111 11 18410856559645194242", "20719005 15 18410575093590695083", "5460574 1 9223231845027733634" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 13819, 10, -2 }, { 677, 10, -2 }, { 77, 10, -2 }, { 6, 10, -1 }, { 0, 10, 0 }, { 1, 10, -2 }, { 0, 10, 0 }, { -37, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 235651, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 94, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 15, 8, 7, 10, 5, 3, 13, 4, 12, 2, 14, 9, 11, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "3", "1 -0.56", "2 0.28", "3 0.28" } }, { 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 { 4, 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 { "3", "1 1 acceptor", "1 6 hydrophobe", "1 7 hydrophobe" } } }, count { heavy-atom 7, 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 } } }