PC-Compounds ::= { { id { id cid 6194 }, 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 }, element { cl, cl, o, o, n, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 14 }, aid2 { 11, 12, 13, 15, 8, 9, 10, 13, 15, 25, 14, 15, 26, 11, 16, 17, 12, 18, 19, 13, 14, 20, 21, 22, 23, 24 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 37185, 10, -4 }, { 14704, 10, -4 }, { -244, 10, -3 }, { -42109, 10, -4 }, { 11586, 10, -4 }, { -22319, 10, -4 }, { -22802, 10, -4 }, { 20889, 10, -4 }, { 17574, 10, -4 }, { -1827, 10, -4 }, { 2573, 10, -3 }, { 11817, 10, -4 }, { -8655, 10, -4 }, { -9343, 10, -4 }, { -29989, 10, -4 }, { 29419, 10, -4 }, { 16314, 10, -4 }, { 28464, 10, -4 }, { 15924, 10, -4 }, { 1738, 10, -3 }, { 30851, 10, -4 }, { 16585, 10, -4 }, { 1032, 10, -4 }, { -5171, 10, -4 }, { -27209, 10, -4 }, { -27685, 10, -4 } }, y { { -2846, 10, -3 }, { 30964, 10, -4 }, { 65, 10, -3 }, { -7007, 10, -4 }, { 2514, 10, -4 }, { -3187, 10, -4 }, { -3889, 10, -4 }, { -6601, 10, -4 }, { 12805, 10, -4 }, { 125, 10, -4 }, { -17325, 10, -4 }, { 2651, 10, -3 }, { -737, 10, -4 }, { -1503, 10, -4 }, { -486, 10, -3 }, { -957, 10, -4 }, { -11507, 10, -4 }, { 13137, 10, -4 }, { 10467, 10, -4 }, { -23323, 10, -4 }, { -12929, 10, -4 }, { 34143, 10, -4 }, { 27018, 10, -4 }, { -1081, 10, -4 }, { -3822, 10, -4 }, { -5003, 10, -4 } }, z { { 2369, 10, -4 }, { 9348, 10, -4 }, { 21235, 10, -4 }, { -1012, 10, -4 }, { -2441, 10, -4 }, { 10218, 10, -4 }, { -13122, 10, -4 }, { 4121, 10, -4 }, { -10863, 10, -4 }, { -256, 10, -3 }, { -5512, 10, -4 }, { -7656, 10, -4 }, { 10724, 10, -4 }, { -13527, 10, -4 }, { -1322, 10, -4 }, { 8104, 10, -4 }, { 12783, 10, -4 }, { -9522, 10, -4 }, { -2145, 10, -3 }, { -9268, 10, -4 }, { -14127, 10, -4 }, { -1388, 10, -3 }, { -9417, 10, -4 }, { -23523, 10, -4 }, { 19103, 10, -4 }, { -21959, 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 "0000183200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 356142, 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 { 30489, 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 { "11578080 2 17844223178253006080", "12423570 1 15756342870009247188", "14817 1 8030476039380270224", "16945 1 18339368581376324301", "1813 80 18129672889524238086", "18186145 218 17603578639154312111", "18410436 195 18411418367511893764", "19765921 60 17340687796280134528", "20361792 2 18339361847200186718", "20645476 183 17845378915323527463", "20671657 53 18337956692556223414", "20711985 344 17758947135192704714", "21296965 67 18336542695075595374", "21947302 44 17895754144008805553", "22112679 90 17843713013447301080", "23419403 2 17755257350443376388", "23526113 38 17748831812789905072", "2748010 2 16661505063093846251", "305870 269 18053094305304385316", "3286 77 18260269642171119335", "7364860 26 18340768251368084516", "81228 2 17758684347766378908" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 28575, 10, -2 }, { 525, 10, -2 }, { 291, 10, -2 }, { 143, 10, -2 }, { 195, 10, -2 }, { 217, 10, -2 }, { -31, 10, -2 }, { -486, 10, -2 }, { 19, 10, -2 }, { -372, 10, -2 }, { -23, 10, -2 }, { 3, 10, -1 }, { 28, 10, -2 }, { -19, 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 { 557058, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1745, 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 "2012.02.08" }, value ivec { 1, 10, 52, 39, 58, 72, 29, 65, 44, 75, 50, 37, 41, 35, 28, 66, 36, 64, 40, 7, 3, 34, 48, 4, 12, 59, 80, 47, 61, 78, 70, 54, 19, 77, 60, 18, 69, 30, 46, 79, 63, 13, 31, 38, 71, 32, 22, 14, 82, 73, 20, 6, 67, 16, 11, 25, 21, 45, 83, 33, 43, 74, 49, 15, 8, 56, 51, 81, 62, 68, 26, 42, 24, 53, 57, 76, 27, 55, 17, 5, 23, 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 { "18", "1 -0.29", "10 0.11", "11 0.29", "12 0.29", "13 0.62", "14 -0.04", "15 0.69", "2 -0.29", "24 0.15", "25 0.37", "26 0.37", "3 -0.57", "4 -0.57", "5 -0.84", "6 -0.49", "7 -0.54", "8 0.37", "9 0.37" } }, { 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 { 5, 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 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "1 7 donor", "6 6 7 10 13 14 15 rings" } } }, count { heavy-atom 15, 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 6 } } }