PC-Compounds ::= { { id { id cid 7559 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { o, o, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 8, 8, 9, 9, 10, 11, 11, 11 }, aid2 { 7, 11, 7, 4, 5, 6, 7, 12, 13, 8, 14, 9, 15, 10, 16, 10, 17, 18, 19, 20, 21 }, order { single, single, double, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 30843, 10, -4 }, { 16003, 10, -4 }, { -6075, 10, -4 }, { 7917, 10, -4 }, { -12692, 10, -4 }, { -12545, 10, -4 }, { 18405, 10, -4 }, { -25776, 10, -4 }, { -25631, 10, -4 }, { -32245, 10, -4 }, { 41798, 10, -4 }, { 9497, 10, -4 }, { 9577, 10, -4 }, { -7755, 10, -4 }, { -7495, 10, -4 }, { -30926, 10, -4 }, { -30668, 10, -4 }, { -42432, 10, -4 }, { 4173, 10, -3 }, { 41315, 10, -4 }, { 51082, 10, -4 } }, y { { -416, 10, -4 }, { 932, 10, -4 }, { -12, 10, -3 }, { -176, 10, -4 }, { 11983, 10, -4 }, { -12168, 10, -4 }, { 193, 10, -4 }, { 12038, 10, -4 }, { -12113, 10, -4 }, { -9, 10, -4 }, { -143, 10, -4 }, { 8479, 10, -4 }, { -9172, 10, -4 }, { 21439, 10, -4 }, { -21665, 10, -4 }, { 21461, 10, -4 }, { -21492, 10, -4 }, { 33, 10, -4 }, { 9202, 10, -4 }, { -8768, 10, -4 }, { -685, 10, -4 } }, z { { 5023, 10, -4 }, { -12586, 10, -4 }, { 517, 10, -3 }, { 10334, 10, -4 }, { 3086, 10, -4 }, { 2421, 10, -4 }, { -611, 10, -4 }, { -1746, 10, -4 }, { -2412, 10, -4 }, { -4495, 10, -4 }, { -4184, 10, -4 }, { 16885, 10, -4 }, { 16386, 10, -4 }, { 5168, 10, -4 }, { 3981, 10, -4 }, { -3374, 10, -4 }, { -4559, 10, -4 }, { -826, 10, -3 }, { -9874, 10, -4 }, { -10899, 10, -4 }, { 1562, 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 "00001D8700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 219549, 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 { 10148, 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 { "11062470 55 18344145895153732696", "12716758 59 18411976975047631235", "12897270 3 18342173375430207843", "12932764 1 18410569587220997992", "13024252 1 17675927607952529811", "14325111 11 18408882906371998258", "14993402 34 17822005415156039063", "15775835 57 17895192160454518525", "16945 1 18411125940542443859", "200 152 15195280911133411685", "20201158 50 17561083600666050926", "20279233 1 17489871531143657862", "20645476 183 17894905239876235243", "20653085 51 16226047829330160223", "21061003 4 16630529565354329979", "21119208 17 18113897160685778823", "23402539 116 18342728598832649781", "23559900 14 18272082778489456386", "29004967 10 16343703244192476523", "57812782 119 18131628985118320382", "6333449 129 18272649043598493249" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 21464, 10, -2 }, { 608, 10, -2 }, { 116, 10, -2 }, { 91, 10, -2 }, { 503, 10, -2 }, { 1, 10, -2 }, { 2, 10, -2 }, { 4, 10, -2 }, { 128, 10, -2 }, { -104, 10, -2 }, { -2, 10, -2 }, { 27, 10, -2 }, { -1, 10, -2 }, { -3, 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 { 438321, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1245, 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, 6, 3, 8, 5, 7, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.43", "10 -0.15", "11 0.28", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "2 -0.57", "3 -0.14", "4 0.2", "5 -0.15", "6 -0.15", "7 0.66", "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 { 3, 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 2 acceptor", "6 3 5 6 8 9 10 rings" } } }, 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 } } }