PC-Compounds ::= { { id { id cid 33645 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10 }, element { s, s, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4 }, aid2 { 3, 9, 3, 10, 4, 5, 6, 7, 8 }, order { 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 }, conformers { { x { { 14946, 10, -4 }, { -14943, 10, -4 }, { 2, 10, -4 }, { -5, 10, -4 }, { 2, 10, -4 }, { 8793, 10, -4 }, { -8807, 10, -4 }, { -7, 10, -4 }, { 12371, 10, -4 }, { -12362, 10, -4 } }, y { { -796, 10, -3 }, { -7967, 10, -4 }, { 902, 10, -4 }, { 15025, 10, -4 }, { 1314, 10, -4 }, { 20617, 10, -4 }, { 2061, 10, -3 }, { 15118, 10, -4 }, { -19369, 10, -4 }, { -19374, 10, -4 } }, z { { 126, 10, -3 }, { 1259, 10, -4 }, { -41, 10, -2 }, { 1581, 10, -4 }, { -15034, 10, -4 }, { -1815, 10, -4 }, { -1817, 10, -4 }, { 12546, 10, -4 }, { -53, 10, -2 }, { -53, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000836D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 35951, 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 { 0, 10, 0 } }, { 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 9799692597130930935", "16714656 1 18123765157370458030", "20096714 4 17479184510229315417", "21015797 1 9511463290468118092", "5943 1 15025490709035660012" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 9002, 10, -2 }, { 187, 10, -2 }, { 151, 10, -2 }, { 71, 10, -2 }, { 0, 10, 0 }, { 58, 10, -2 }, { 0, 10, 0 }, { -91, 10, -2 }, { 14, 10, -2 }, { 0, 10, 0 }, { 12, 10, -2 }, { 0, 10, 0 }, { -2, 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 { 132061, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 69, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 -0.41", "10 0.18", "2 -0.41", "3 0.46", "9 0.18" } }, { 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 { 0, 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 { "0" } } }, 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 } } }