PC-Compounds ::= { { id { id cid 69362 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { o, o, o, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7 }, aid2 { 4, 17, 8, 18, 8, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 }, order { single, single, single, single, double, 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 }, conformers { { x { { -1154, 10, -3 }, { 2252, 10, -3 }, { 17725, 10, -4 }, { -10868, 10, -4 }, { 1517, 10, -4 }, { -23489, 10, -4 }, { -10447, 10, -4 }, { 14582, 10, -4 }, { 122, 10, -3 }, { 1787, 10, -4 }, { -32502, 10, -4 }, { -23721, 10, -4 }, { -24138, 10, -4 }, { -2056, 10, -4 }, { -19502, 10, -4 }, { -9602, 10, -4 }, { -11911, 10, -4 }, { 30959, 10, -4 } }, y { { 13791, 10, -4 }, { -10412, 10, -4 }, { 1179, 10, -3 }, { -322, 10, -4 }, { -3379, 10, -4 }, { -4453, 10, -4 }, { -7351, 10, -4 }, { 334, 10, -4 }, { 2134, 10, -4 }, { -14042, 10, -4 }, { -1709, 10, -4 }, { -15237, 10, -4 }, { 755, 10, -4 }, { -3781, 10, -4 }, { -515, 10, -3 }, { -18209, 10, -4 }, { 18151, 10, -4 }, { -7867, 10, -4 } }, z { { -2256, 10, -4 }, { -529, 10, -4 }, { -1164, 10, -4 }, { -114, 10, -4 }, { 8438, 10, -4 }, { 753, 10, -3 }, { -13703, 10, -4 }, { 1797, 10, -4 }, { 17922, 10, -4 }, { 11012, 10, -4 }, { 1928, 10, -4 }, { 941, 10, -3 }, { 17154, 10, -4 }, { -19773, 10, -4 }, { -19475, 10, -4 }, { -12596, 10, -4 }, { 6429, 10, -4 }, { -4834, 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 "00010EF200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 12496, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30505, 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 { "15310529 11 18410863152688954086", "16714656 1 17988928898408659501", "18185500 45 17914601993801359406", "20096714 4 18188767249691122032", "21040471 1 16200165269698727251", "24536 1 18115009870864119360", "29004967 10 18261678193659076569", "5084963 1 18201999893727542571" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 14703, 10, -2 }, { 291, 10, -2 }, { 113, 10, -2 }, { 103, 10, -2 }, { 48, 10, -2 }, { 17, 10, -2 }, { -11, 10, -2 }, { -24, 10, -2 }, { 34, 10, -2 }, { 17, 10, -2 }, { -24, 10, -2 }, { -41, 10, -2 }, { -2, 10, -1 }, { -13, 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 { 274338, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 93, 10, 0 } } } } }, 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, 7, 5, 9, 6, 4, 8, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 -0.68", "17 0.4", "18 0.5", "2 -0.65", "3 -0.57", "4 0.28", "5 0.06", "8 0.66" } }, { 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 "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "3 2 3 8 anion", "3 4 6 7 hydrophobe" } } }, count { heavy-atom 8, 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 } } }