PC-Compounds ::= { { id { id cid 8404 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { c, c, c, c, c, c, c, c, c, c, 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, 6, 7, 7, 8, 8, 9, 9, 10 }, aid2 { 2, 3, 11, 12, 4, 13, 14, 5, 15, 16, 6, 17, 18, 6, 7, 8, 9, 19, 10, 20, 10, 21, 22 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { -24812, 10, -4 }, { -24812, 10, -4 }, { -12568, 10, -4 }, { -12569, 10, -4 }, { 284, 10, -4 }, { 285, 10, -4 }, { 12508, 10, -4 }, { 12508, 10, -4 }, { 24588, 10, -4 }, { 24588, 10, -4 }, { -33929, 10, -4 }, { -24812, 10, -4 }, { -3393, 10, -3 }, { -24816, 10, -4 }, { -13917, 10, -4 }, { -11834, 10, -4 }, { -13917, 10, -4 }, { -11835, 10, -4 }, { 12665, 10, -4 }, { 12663, 10, -4 }, { 3399, 10, -3 }, { 3399, 10, -3 } }, y { { -6809, 10, -4 }, { 6809, 10, -4 }, { -14903, 10, -4 }, { 14903, 10, -4 }, { -7034, 10, -4 }, { 7034, 10, -4 }, { -13913, 10, -4 }, { 13913, 10, -4 }, { -6952, 10, -4 }, { 6953, 10, -4 }, { -12323, 10, -4 }, { -5458, 10, -4 }, { 12324, 10, -4 }, { 5457, 10, -4 }, { -18368, 10, -4 }, { -23777, 10, -4 }, { 18372, 10, -4 }, { 23775, 10, -4 }, { -24775, 10, -4 }, { 24775, 10, -4 }, { -12384, 10, -4 }, { 12384, 10, -4 } }, z { { 3414, 10, -4 }, { -3412, 10, -4 }, { -824, 10, -4 }, { 821, 10, -4 }, { -185, 10, -4 }, { 185, 10, -4 }, { -551, 10, -4 }, { 553, 10, -4 }, { -288, 10, -4 }, { 288, 10, -4 }, { 86, 10, -3 }, { 14305, 10, -4 }, { -856, 10, -4 }, { -14303, 10, -4 }, { -11147, 10, -4 }, { 5577, 10, -4 }, { 11143, 10, -4 }, { -5584, 10, -4 }, { -1043, 10, -4 }, { 1044, 10, -4 }, { -534, 10, -4 }, { 534, 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 "000020D400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 178874, 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 { 1017, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10857977 72 18337383941429027257", "12524768 44 18341054025364523847", "12897270 3 18410293613986694885", "14325111 11 18410292510185562837", "16945 1 18411981360071927686", "17844478 74 18114194059369993417", "19973954 147 18410295800140911661", "20201158 50 18411133610879488575", "21040471 1 18410855430248130476", "23402655 69 18268977723203604397", "23552423 10 18260831531040511622", "241688 4 16395497590544670251", "2748010 2 18410574010931811084", "29004967 10 18408889554891695242", "369184 2 18410572885792836691", "5084963 1 18272653454192276770", "528886 8 18411695495607011643", "66348 1 18266459797834636737" } }, { 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 }, { 369, 10, -2 }, { 174, 10, -2 }, { 64, 10, -2 }, { 9, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 6, 10, -2 }, { 0, 10, 0 }, { 6, 10, -2 }, { 0, 10, 0 }, { 11, 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 { 435072, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1099, 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 "2010.05.05" }, value ivec { 1 } } } } }, 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", "10 -0.15", "19 0.15", "20 0.15", "21 0.15", "22 0.15", "3 0.14", "4 0.14", "5 -0.14", "6 -0.14", "7 -0.15", "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 { 8, 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", "6 1 2 3 4 5 6 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 10, 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 } } }