PC-Compounds ::= { { id { id cid 10900 }, atoms { aid { 1, 2, 3, 4, 5, 6 }, element { cl, cl, c, c, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4 }, aid2 { 3, 4, 4, 5, 6 }, order { single, single, double, single, single } }, stereo { planar { left 3, ltop 1, lbottom 5, right 4, rtop 2, rbottom 6, parity any, type planar } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6 }, conformers { { x { { 21437, 10, -4 }, { -21439, 10, -4 }, { 5135, 10, -4 }, { -5132, 10, -4 }, { 4242, 10, -4 }, { -4237, 10, -4 } }, y { { 1015, 10, -4 }, { -1011, 10, -4 }, { -4232, 10, -4 }, { 4227, 10, -4 }, { -15014, 10, -4 }, { 15009, 10, -4 } }, z { { -2, 10, -4 }, { -2, 10, -4 }, { 2, 10, -4 }, { 2, 10, -4 }, { 1, 10, -4 }, { 1, 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 "00002A9400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 11508, 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 9223230745521387105", "16714656 1 18130788970755624199", "20096714 4 18341331171262080880", "21015797 1 9222071860059963418", "5460574 1 9223234048145489921" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 8606, 10, -2 }, { 316, 10, -2 }, { 73, 10, -2 }, { 64, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 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 { 13205, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 623, 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 { 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 { "6", "1 -0.14", "2 -0.14", "3 -0.01", "4 -0.01", "5 0.15", "6 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 { 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 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }