PC-Compounds ::= { { id { id cid 3301 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 }, element { n, n, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4 }, aid2 { 3, 9, 10, 4, 11, 12, 4, 5, 6, 7, 8 }, order { 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 }, conformers { { x { { 18583, 10, -4 }, { -18583, 10, -4 }, { 5629, 10, -4 }, { -5629, 10, -4 }, { 4896, 10, -4 }, { 4971, 10, -4 }, { -4971, 10, -4 }, { -4897, 10, -4 }, { 19442, 10, -4 }, { 25995, 10, -4 }, { -19441, 10, -4 }, { -25996, 10, -4 } }, y { { 1559, 10, -4 }, { -156, 10, -3 }, { -5149, 10, -4 }, { 515, 10, -3 }, { -11646, 10, -4 }, { -11509, 10, -4 }, { 11509, 10, -4 }, { 11646, 10, -4 }, { 7259, 10, -4 }, { -5417, 10, -4 }, { -7259, 10, -4 }, { 5415, 10, -4 } }, z { { -45, 10, -4 }, { -45, 10, -4 }, { 45, 10, -4 }, { 45, 10, -4 }, { -8753, 10, -4 }, { 8943, 10, -4 }, { 8944, 10, -4 }, { -8754, 10, -4 }, { -8452, 10, -4 }, { -555, 10, -4 }, { -8451, 10, -4 }, { -555, 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 "00000CE500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -7494, 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 { 20297, 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 { "139733 1 9223231845001366369", "20096714 4 18413107285949209576", "21015797 1 9294413132392824864", "5460574 1 9223234043850522626" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 7236, 10, -2 }, { 224, 10, -2 }, { 73, 10, -2 }, { 57, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 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 { 115675, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 502, 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 "2012.02.08" }, value ivec { 1, 2, 3 } } } } }, 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 -0.99", "10 0.36", "11 0.36", "12 0.36", "2 -0.99", "3 0.27", "4 0.27", "9 0.36" } }, { 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 { "4", "1 1 cation", "1 1 donor", "1 2 cation", "1 2 donor" } } }, count { heavy-atom 4, 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 } } }