PC-Compounds ::= { { id { id cid 3085372 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { o, o, o, n, n, n, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8 }, aid2 { 4, 10, 9, 10, 7, 9, 9, 10, 15, 8, 16, 17, 8, 11, 12, 13, 14 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, 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 { { 6461, 10, -4 }, { 1732, 10, -4 }, { 28729, 10, -4 }, { -1857, 10, -4 }, { 18407, 10, -4 }, { -38164, 10, -4 }, { -15711, 10, -4 }, { -24177, 10, -4 }, { 5612, 10, -4 }, { 18966, 10, -4 }, { -19179, 10, -4 }, { -16345, 10, -4 }, { -2066, 10, -3 }, { -23263, 10, -4 }, { 2623, 10, -3 }, { -41603, 10, -4 }, { -43765, 10, -4 } }, y { { 1093, 10, -3 }, { -23212, 10, -4 }, { 13626, 10, -4 }, { -482, 10, -4 }, { -7149, 10, -4 }, { 5854, 10, -4 }, { 1546, 10, -4 }, { 4118, 10, -4 }, { -11625, 10, -4 }, { 6395, 10, -4 }, { -7606, 10, -4 }, { 9833, 10, -4 }, { 13115, 10, -4 }, { -4227, 10, -4 }, { -13043, 10, -4 }, { -2611, 10, -4 }, { 7072, 10, -4 } }, z { { 2829, 10, -4 }, { -487, 10, -4 }, { -2032, 10, -4 }, { 3299, 10, -4 }, { -2301, 10, -4 }, { -1905, 10, -4 }, { 6775, 10, -4 }, { -5605, 10, -4 }, { 109, 10, -4 }, { -683, 10, -4 }, { 11714, 10, -4 }, { 13911, 10, -4 }, { -10775, 10, -4 }, { -12653, 10, -4 }, { -4894, 10, -4 }, { 2611, 10, -4 }, { -10331, 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 "002F143C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 81335, 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 { 30446, 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 { "1 1 18408884005783652670", "12897270 3 18411136914041603141", "14325111 11 18409729590481334033", "14390081 3 18333449824769892485", "20645477 70 18268986493605801007", "21040471 1 18339644559127062602", "23235685 24 18409444816896107897", "23402655 69 18341322311256408437", "23552423 10 18125725586892809507" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 17324, 10, -2 }, { 436, 10, -2 }, { 158, 10, -2 }, { 68, 10, -2 }, { 316, 10, -2 }, { 86, 10, -2 }, { 2, 10, -2 }, { -203, 10, -2 }, { -66, 10, -2 }, { -81, 10, -2 }, { -6, 10, -2 }, { 18, 10, -2 }, { -3, 10, -2 }, { 5, 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 { 346668, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1036, 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 "2012.02.08" }, value ivec { 1, 11, 10, 3, 4, 12, 5, 7, 8, 6, 9, 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 { "13", "1 -0.19", "10 0.78", "15 0.37", "16 0.36", "17 0.36", "2 -0.57", "3 -0.57", "4 -0.32", "5 -0.49", "6 -0.99", "7 0.3", "8 0.27", "9 0.69" } }, { 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 { 2, 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 cation", "1 6 donor", "5 1 4 5 9 10 rings" } } }, count { heavy-atom 10, 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 3 } } }