PC-Compounds ::= { { id { id cid 12221 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7 }, element { cl, c, c, c, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 4 }, aid2 { 2, 3, 5, 6, 4, 7 }, order { single, single, single, single, triple, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7 }, conformers { { x { { 18538, 10, -4 }, { 6334, 10, -4 }, { -696, 10, -3 }, { -17912, 10, -4 }, { 7917, 10, -4 }, { 7918, 10, -4 }, { -27626, 10, -4 } }, y { { 54, 10, -2 }, { -7476, 10, -4 }, { -1422, 10, -4 }, { 3498, 10, -4 }, { -13646, 10, -4 }, { -13646, 10, -4 }, { 7864, 10, -4 } }, z { { 0, 10, 0 }, { 0, 10, 0 }, { 1, 10, -4 }, { 0, 10, 0 }, { -8887, 10, -4 }, { 8885, 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 "00002FBD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 235, 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 9222070764896303778", "20096714 4 18411982476895416888", "21015797 1 8501780689002922731", "5460574 1 9295292737400110817", "5943 1 17402831978854929838" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 8419, 10, -2 }, { 254, 10, -2 }, { 88, 10, -2 }, { 63, 10, -2 }, { 12, 10, -2 }, { 5, 10, -2 }, { 0, 10, 0 }, { -66, 10, -2 }, { 0, 10, 0 }, { 16, 10, -2 }, { 0, 10, 0 }, { 2, 10, -2 }, { 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 { 135747, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 591, 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 { "5", "1 -0.29", "2 0.49", "3 -0.2", "4 -0.18", "7 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 { "1", "1 4 hydrophobe" } } }, 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 } } }