PC-Compounds ::= { { id { id cid 10436 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { o, o, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 7, 8, 9, 9, 9 }, aid2 { 6, 16, 7, 17, 4, 5, 9, 7, 10, 6, 11, 8, 8, 12, 13, 14, 15 }, order { single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, conformers { { x { { 13946, 10, -4 }, { 13904, 10, -4 }, { -13805, 10, -4 }, { -684, 10, -3 }, { -682, 10, -3 }, { 713, 10, -3 }, { 7109, 10, -4 }, { 14095, 10, -4 }, { -28718, 10, -4 }, { -12225, 10, -4 }, { -12256, 10, -4 }, { 24967, 10, -4 }, { -32475, 10, -4 }, { -32655, 10, -4 }, { -32687, 10, -4 }, { 7562, 10, -4 }, { 23451, 10, -4 } }, y { { 23856, 10, -4 }, { -23879, 10, -4 }, { 11, 10, -4 }, { -12074, 10, -4 }, { 12085, 10, -4 }, { 12074, 10, -4 }, { -12086, 10, -4 }, { -12, 10, -4 }, { 24, 10, -4 }, { -2152, 10, -3 }, { 21503, 10, -4 }, { 51, 10, -4 }, { 263, 10, -4 }, { 8713, 10, -4 }, { -889, 10, -3 }, { 31194, 10, -4 }, { -22017, 10, -4 } }, z { { -3, 10, -4 }, { -5, 10, -4 }, { 1, 10, -4 }, { 2, 10, -4 }, { 0, 10, 0 }, { 2, 10, -4 }, { 3, 10, -4 }, { 3, 10, -4 }, { -2, 10, -4 }, { 18, 10, -4 }, { 16, 10, -4 }, { 2, 10, -4 }, { 10276, 10, -4 }, { -5388, 10, -4 }, { -4978, 10, -4 }, { -5, 10, -4 }, { -6, 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 "000028C400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 199154, 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 { 15223, 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 { "12423570 1 13721188314715171144", "16945 1 18410575084837145733", "18185500 45 18195247715443386863", "21040471 1 17906452477956617700", "23552423 10 18411419527147665559", "23552449 1 17690276010808282262", "241688 4 17906171754619990937", "2748010 2 18121504823361686686", "29004967 10 18336267838511528203" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 17348, 10, -2 }, { 259, 10, -2 }, { 225, 10, -2 }, { 6, 10, -1 }, { 185, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -148, 10, -2 }, { 0, 10, 0 }, { 3, 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 { 361093, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 999, 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 { "14", "1 -0.53", "10 0.15", "11 0.15", "12 0.15", "16 0.45", "17 0.45", "2 -0.53", "3 -0.14", "4 -0.15", "5 -0.15", "6 0.08", "7 0.08", "8 -0.15", "9 0.14" } }, { 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 { "3", "1 1 donor", "1 2 donor", "6 3 4 5 6 7 8 rings" } } }, count { heavy-atom 9, 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 10 } } }