PC-Compounds ::= { { id { id cid 520384 }, 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 { 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10 }, aid2 { 2, 3, 5, 6, 3, 4, 11, 12, 13, 7, 8, 14, 9, 10, 15, 7, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 2, top 3, bottom 5, below 6, parity any, type tetrahedral }, tetrahedral { center 2, above 1, top 3, bottom 4, below 11, parity any, type tetrahedral }, tetrahedral { center 4, above 2, top 7, bottom 8, below 14, parity any, type tetrahedral } }, 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 { { 4919, 10, -4 }, { -7204, 10, -4 }, { 725, 10, -4 }, { -19347, 10, -4 }, { 17243, 10, -4 }, { -449, 10, -4 }, { -1373, 10, -3 }, { -26392, 10, -4 }, { 29124, 10, -4 }, { 15112, 10, -4 }, { -6861, 10, -4 }, { -3739, 10, -4 }, { 6699, 10, -4 }, { -26357, 10, -4 }, { 19994, 10, -4 }, { 5689, 10, -4 }, { -19588, 10, -4 }, { -19621, 10, -4 }, { -34898, 10, -4 }, { -30152, 10, -4 }, { 27741, 10, -4 }, { 38347, 10, -4 }, { 30566, 10, -4 }, { 12745, 10, -4 }, { 24152, 10, -4 }, { 6927, 10, -4 } }, y { { 4831, 10, -4 }, { 4078, 10, -4 }, { 16836, 10, -4 }, { 1424, 10, -4 }, { -2479, 10, -4 }, { 2614, 10, -4 }, { 638, 10, -4 }, { -11524, 10, -4 }, { 1259, 10, -4 }, { -17678, 10, -4 }, { -1364, 10, -4 }, { 25265, 10, -4 }, { 19761, 10, -4 }, { 9819, 10, -4 }, { 195, 10, -4 }, { 2731, 10, -4 }, { -1027, 10, -4 }, { -20126, 10, -4 }, { -13487, 10, -4 }, { -10945, 10, -4 }, { -2147, 10, -4 }, { -3291, 10, -4 }, { 12115, 10, -4 }, { -21284, 10, -4 }, { -22878, 10, -4 }, { -20674, 10, -4 } }, z { { -328, 10, -4 }, { -9427, 10, -4 }, { -8329, 10, -4 }, { -576, 10, -4 }, { -4277, 10, -4 }, { 13177, 10, -4 }, { 13482, 10, -4 }, { -443, 10, -3 }, { 4694, 10, -4 }, { -3986, 10, -4 }, { -1875, 10, -3 }, { -3171, 10, -4 }, { -16892, 10, -4 }, { -1307, 10, -4 }, { -14568, 10, -4 }, { 22081, 10, -4 }, { 22397, 10, -4 }, { -3895, 10, -4 }, { 2186, 10, -4 }, { -14702, 10, -4 }, { 15008, 10, -4 }, { 923, 10, -4 }, { 4899, 10, -4 }, { 6082, 10, -4 }, { -7341, 10, -4 }, { -10612, 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 "0007F0C000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 263776, 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 { "12423570 1 14189020054114944825", "13024252 1 16444495376242071404", "137420 1 7920340441742453340", "14128692 85 18199750421765058863", "15076042 46 16342307843672690382", "16945 1 18272373091670130877", "20711978 78 17610104317536756609", "21040471 1 16446441426055985316", "21922407 69 17988103147859265192", "29004967 10 18334866012577950160", "369184 2 18130785595027393504", "5084963 1 18272368655454184846" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2058, 10, -1 }, { 333, 10, -2 }, { 14, 10, -1 }, { 121, 10, -2 }, { 48, 10, -2 }, { 21, 10, -2 }, { -32, 10, -2 }, { 107, 10, -2 }, { -5, 10, -2 }, { 15, 10, -2 }, { 43, 10, -2 }, { -25, 10, -2 }, { -16, 10, -2 }, { 1, 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 { 423858, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1224, 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, 8, 11, 10, 5, 4, 7, 9, 3, 12, 2, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 -0.05", "11 0.1", "12 0.1", "13 0.1", "16 0.15", "17 0.15", "2 -0.19", "3 -0.2", "4 0.23", "5 0.09", "6 -0.19", "7 -0.29" } }, { 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 { 14, 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 { "2", "3 5 9 10 hydrophobe", "6 1 2 3 4 6 7 rings" } } }, count { heavy-atom 10, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }