PC-Compounds ::= { { id { id cid 68416 }, 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 }, element { br, o, o, o, n, n, c, c, 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, 7, 8, 8, 8, 9, 9, 9, 12, 13, 13, 15, 15, 16, 16 }, aid2 { 12, 10, 11, 14, 10, 14, 21, 11, 14, 22, 8, 9, 10, 11, 12, 17, 18, 13, 19, 20, 15, 16, 23, 24, 25, 26, 27 }, order { single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 27 }, conformers { { x { { -25372, 10, -4 }, { 12543, 10, -4 }, { -773, 10, -3 }, { 31049, 10, -4 }, { 21234, 10, -4 }, { 11104, 10, -4 }, { -1705, 10, -4 }, { -10477, 10, -4 }, { -8946, 10, -4 }, { 11243, 10, -4 }, { 176, 10, -4 }, { -23912, 10, -4 }, { -135, 10, -4 }, { 21694, 10, -4 }, { -34459, 10, -4 }, { 3693, 10, -4 }, { -5381, 10, -4 }, { -11861, 10, -4 }, { -17912, 10, -4 }, { -12179, 10, -4 }, { 29453, 10, -4 }, { 11855, 10, -4 }, { 3177, 10, -4 }, { -4414, 10, -3 }, { -33743, 10, -4 }, { 10026, 10, -4 }, { 628, 10, -4 } }, y { { -25209, 10, -4 }, { 16819, 10, -4 }, { -6249, 10, -4 }, { -21779, 10, -4 }, { -2994, 10, -4 }, { -14521, 10, -4 }, { 3005, 10, -4 }, { -4713, 10, -4 }, { 15871, 10, -4 }, { 6581, 10, -4 }, { -6012, 10, -4 }, { -8169, 10, -4 }, { 24335, 10, -4 }, { -1376, 10, -3 }, { 65, 10, -4 }, { 36732, 10, -4 }, { -13796, 10, -4 }, { 1313, 10, -4 }, { 13889, 10, -4 }, { 21553, 10, -4 }, { -1553, 10, -4 }, { -21577, 10, -4 }, { 20295, 10, -4 }, { -273, 10, -3 }, { 9786, 10, -4 }, { 42454, 10, -4 }, { 41378, 10, -4 } }, z { { 1226, 10, -4 }, { -16013, 10, -4 }, { 1951, 10, -3 }, { 519, 10, -4 }, { -8387, 10, -4 }, { 9354, 10, -4 }, { -2079, 10, -4 }, { -12099, 10, -4 }, { 2144, 10, -4 }, { -9308, 10, -4 }, { 1008, 10, -3 }, { -6398, 10, -4 }, { 10716, 10, -4 }, { 389, 10, -4 }, { -7113, 10, -4 }, { 7459, 10, -4 }, { -15604, 10, -4 }, { -21197, 10, -4 }, { 812, 10, -3 }, { -668, 10, -3 }, { -14188, 10, -4 }, { 16629, 10, -4 }, { 20247, 10, -4 }, { -3085, 10, -4 }, { -11874, 10, -4 }, { 1415, 10, -3 }, { -1847, 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 "00010B4000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 440967, 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 { 40636, 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 { "10922049 32 17331107811749780113", "12326174 3 17699294570267319581", "12423570 1 14159062824686709035", "14617773 55 18191881023977220420", "14648413 74 18197202849460934127", "14713566 1 18048026376880452789", "14817 1 12983086541214818792", "15001771 113 18336266747421172831", "15906896 17 17833852476893890529", "16945 1 17967523541599036223", "20233049 118 18122044439417717757", "22112679 90 18129398028538602369", "22802520 49 17459198545716723915", "23419403 2 17322617198423900716", "305870 269 17764290031411802957", "7364860 26 18196922495222858799", "81228 2 17986678060562257689" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 30764, 10, -2 }, { 382, 10, -2 }, { 323, 10, -2 }, { 138, 10, -2 }, { 356, 10, -2 }, { 18, 10, -2 }, { 12, 10, -2 }, { -12, 10, -2 }, { -59, 10, -2 }, { -278, 10, -2 }, { 74, 10, -2 }, { -14, 10, -2 }, { -14, 10, -2 }, { 67, 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 { 623326, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1806, 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, 26, 21, 16, 30, 17, 7, 3, 23, 20, 11, 32, 24, 8, 31, 19, 22, 6, 15, 2, 13, 4, 18, 28, 25, 27, 5, 29, 9, 12, 14, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.11", "10 0.57", "11 0.57", "12 -0.03", "13 -0.29", "14 0.69", "15 -0.3", "16 -0.3", "2 -0.57", "21 0.37", "22 0.37", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.57", "4 -0.57", "5 -0.49", "6 -0.49", "7 0.12", "8 0.14", "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 { 46, 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 { "8", "1 1 hydrophobe", "1 16 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "6 5 6 7 10 11 14 rings" } } }, count { heavy-atom 16, 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 5 } } }