PC-Compounds ::= { { id { id cid 637923 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 }, element { cl, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5 }, aid2 { 4, 3, 4, 6, 5, 7, 8, 9, 10, 11, 12 }, order { single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 2, ltop 4, lbottom 6, right 3, rtop 7, rbottom 5, parity opposite, type planar } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 }, conformers { { x { { 24624, 10, -4 }, { -634, 10, -4 }, { -11681, 10, -4 }, { 12594, 10, -4 }, { -24903, 10, -4 }, { -1166, 10, -4 }, { -11222, 10, -4 }, { 12215, 10, -4 }, { 1608, 10, -3 }, { -32403, 10, -4 }, { -28142, 10, -4 }, { -24561, 10, -4 } }, y { { 6278, 10, -4 }, { -1329, 10, -4 }, { -1845, 10, -4 }, { -6781, 10, -4 }, { 3677, 10, -4 }, { 3197, 10, -4 }, { -6413, 10, -4 }, { -11412, 10, -4 }, { -14264, 10, -4 }, { -429, 10, -3 }, { 1136, 10, -3 }, { 8168, 10, -4 } }, z { { -83, 10, -3 }, { 4021, 10, -4 }, { -3562, 10, -4 }, { -25, 10, -3 }, { 621, 10, -4 }, { 13897, 10, -4 }, { -13413, 10, -4 }, { -10156, 10, -4 }, { 6928, 10, -4 }, { 723, 10, -4 }, { -6467, 10, -4 }, { 10597, 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 "0009BBE300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -11387, 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 { 5074, 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 18260546744744235986", "14390081 3 18341891909001539104", "16714656 1 16774080674048103757", "20096714 4 18408603690616669940", "29004967 10 17748832890594613705", "5460574 1 9295289443318430851" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 10477, 10, -2 }, { 372, 10, -2 }, { 84, 10, -2 }, { 68, 10, -2 }, { 8, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 98, 10, -2 }, { 13, 10, -2 }, { -24, 10, -2 }, { 1, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { -4, 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 { 171497, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 724, 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 { 2, 3, 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 { "7", "1 -0.29", "2 -0.29", "3 -0.29", "4 0.43", "5 0.14", "6 0.15", "7 0.15" } }, { 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 { "1", "1 5 hydrophobe" } } }, count { heavy-atom 5, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }