PC-Compounds ::= { { id { id cid 11166 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9 }, element { i, c, c, c, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4 }, aid2 { 2, 3, 5, 6, 4, 7, 8, 9 }, order { single, single, single, single, double, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9 }, conformers { { x { { -21722, 10, -4 }, { -4083, 10, -4 }, { 7403, 10, -4 }, { 18402, 10, -4 }, { -5443, 10, -4 }, { -2143, 10, -4 }, { 6889, 10, -4 }, { 2647, 10, -3 }, { 19554, 10, -4 } }, y { { 4252, 10, -4 }, { -7645, 10, -4 }, { 118, 10, -4 }, { 3275, 10, -4 }, { -16791, 10, -4 }, { -10704, 10, -4 }, { 3066, 10, -4 }, { 8785, 10, -4 }, { 459, 10, -4 } }, z { { -464, 10, -4 }, { -1299, 10, -4 }, { 435, 10, -3 }, { -2586, 10, -4 }, { 4573, 10, -4 }, { -11639, 10, -4 }, { 14806, 10, -4 }, { 2122, 10, -4 }, { -12995, 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 "00002B9E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 3959, 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 { 10149, 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 18410571777775657315", "16714656 1 18341615931846503581", "20096714 4 18334856138464025853", "5460574 1 9079117760816521097" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 9425, 10, -2 }, { 314, 10, -2 }, { 9, 10, -1 }, { 75, 10, -2 }, { 6, 10, -1 }, { 4, 10, -2 }, { 1, 10, -2 }, { -74, 10, -2 }, { -19, 10, -2 }, { 15, 10, -2 }, { -3, 10, -2 }, { 7, 10, -2 }, { -2, 10, -2 }, { -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 { 140596, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 715, 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, 3, 2 } } } } }, 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 -0.19", "2 0.33", "3 -0.29", "4 -0.3", "7 0.15", "8 0.15", "9 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 { "2", "1 1 hydrophobe", "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 } } }