PC-Compounds ::= { { id { id cid 14942 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9 }, element { si, o, o, o, o, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 5 }, aid2 { 2, 3, 4, 5, 6, 7, 8, 9 }, order { single, single, single, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9 }, conformers { { x { { 1, 10, -4 }, { -1394, 10, -4 }, { -6476, 10, -4 }, { -822, 10, -3 }, { 1609, 10, -3 }, { -10314, 10, -4 }, { -2598, 10, -4 }, { -17755, 10, -4 }, { 21099, 10, -4 } }, y { { -1, 10, -4 }, { 9794, 10, -4 }, { -1498, 10, -3 }, { 6862, 10, -4 }, { -1675, 10, -4 }, { 11612, 10, -4 }, { -20086, 10, -4 }, { 844, 10, -3 }, { 6358, 10, -4 } }, z { { 1, 10, -4 }, { -13408, 10, -4 }, { -3366, 10, -4 }, { 12768, 10, -4 }, { 4006, 10, -4 }, { -16815, 10, -4 }, { -10672, 10, -4 }, { 11728, 10, -4 }, { 6208, 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 "00003A5E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 2882, 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 { "21015797 1 9651968678748487683", "5943 1 10300198922978590722" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 9763, 10, -2 }, { 123, 10, -2 }, { 123, 10, -2 }, { 123, 10, -2 }, { 46, 10, -2 }, { 38, 10, -2 }, { 32, 10, -2 }, { 2, 10, -2 }, { -31, 10, -2 }, { -34, 10, -2 }, { -1, 10, -2 }, { -12, 10, -2 }, { -4, 10, -1 }, { -14, 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 { 161293, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 661, 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 { "9", "1 1.19", "2 -0.7", "3 -0.7", "4 -0.7", "5 -0.7", "6 0.4", "7 0.4", "8 0.4", "9 0.4" } }, { 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 5, 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 } } }