PC-Compounds ::= { { id { id cid 136144 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33 }, element { c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11 }, aid2 { 2, 3, 12, 13, 4, 14, 15, 5, 16, 17, 6, 18, 19, 7, 20, 21, 8, 22, 23, 9, 24, 25, 10, 26, 27, 11, 28, 29, 11, 30, 31, 32, 33 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33 }, conformers { { x { { 20363, 10, -4 }, { 23429, 10, -4 }, { 5805, 10, -4 }, { 23454, 10, -4 }, { -389, 10, -3 }, { 10095, 10, -4 }, { -18621, 10, -4 }, { -632, 10, -4 }, { -2434, 10, -3 }, { -14719, 10, -4 }, { -20945, 10, -4 }, { 23655, 10, -4 }, { 26573, 10, -4 }, { 33617, 10, -4 }, { 17105, 10, -4 }, { 5475, 10, -4 }, { 2511, 10, -4 }, { 30479, 10, -4 }, { 27601, 10, -4 }, { -1643, 10, -4 }, { -2441, 10, -4 }, { 6613, 10, -4 }, { 11934, 10, -4 }, { -24429, 10, -4 }, { -20299, 10, -4 }, { 1854, 10, -4 }, { -635, 10, -4 }, { -2157, 10, -3 }, { -35279, 10, -4 }, { -14474, 10, -4 }, { -21293, 10, -4 }, { -30339, 10, -4 }, { -14747, 10, -4 } }, y { { -14557, 10, -4 }, { -2599, 10, -4 }, { -16639, 10, -4 }, { 11296, 10, -4 }, { -19224, 10, -4 }, { 16906, 10, -4 }, { -17391, 10, -4 }, { 18057, 10, -4 }, { -3496, 10, -4 }, { 20092, 10, -4 }, { 7555, 10, -4 }, { -23656, 10, -4 }, { -13803, 10, -4 }, { -4175, 10, -4 }, { -2697, 10, -4 }, { -25357, 10, -4 }, { -8332, 10, -4 }, { 11196, 10, -4 }, { 18389, 10, -4 }, { -131, 10, -2 }, { -29625, 10, -4 }, { 11147, 10, -4 }, { 26967, 10, -4 }, { -24633, 10, -4 }, { -19933, 10, -4 }, { 26677, 10, -4 }, { 94, 10, -2 }, { -632, 10, -4 }, { -4493, 10, -4 }, { 28115, 10, -4 }, { 23579, 10, -4 }, { 10695, 10, -4 }, { 3848, 10, -4 } }, z { { 2747, 10, -4 }, { -6382, 10, -4 }, { 7019, 10, -4 }, { 161, 10, -4 }, { -4528, 10, -4 }, { 5095, 10, -4 }, { -612, 10, -4 }, { -5771, 10, -4 }, { -3871, 10, -4 }, { -94, 10, -4 }, { 6236, 10, -4 }, { -2439, 10, -4 }, { 1176, 10, -3 }, { -10195, 10, -4 }, { -15294, 10, -4 }, { 13693, 10, -4 }, { 13181, 10, -4 }, { 859, 10, -3 }, { -7123, 10, -4 }, { -13286, 10, -4 }, { -7737, 10, -4 }, { 13667, 10, -4 }, { 9099, 10, -4 }, { -6478, 10, -4 }, { 9918, 10, -4 }, { -12093, 10, -4 }, { -12399, 10, -4 }, { -14081, 10, -4 }, { -4015, 10, -4 }, { 7384, 10, -4 }, { -8158, 10, -4 }, { 10983, 10, -4 }, { 14423, 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 "000213D000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 169908, 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 { "14251711 518 18339635758386138935", "14251717 144 17690834567611968901", "14251745 187 18126287673737457816", "15775835 57 18337964393384845896", "16945 1 18411419526825827648", "18185500 45 18266456692663011031", "20201158 50 18050561043271849167", "22802520 49 18198926810468223230", "23552423 10 18263927820351393069", "241688 4 18337954605149077817", "2748010 2 18266457809349285239", "2897 32 18336829787537089852", "63268167 104 18409729581712083946", "66348 1 18410574006700192639" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22637, 10, -2 }, { 358, 10, -2 }, { 278, 10, -2 }, { 83, 10, -2 }, { 19, 10, -2 }, { 5, 10, -2 }, { 1, 10, -2 }, { -7, 10, -2 }, { -13, 10, -2 }, { -25, 10, -2 }, { 4, 10, -2 }, { 3, 10, -2 }, { -1, 10, -2 }, { -18, 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 { 416676, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1409, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "0" } }, { 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 { 22, 10, -1 } }, { 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 11, 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 } } }