PC-Compounds ::= { { id { id cid 8033 }, 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, 28 }, element { o, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10 }, aid2 { 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, 28 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 22, 23, 24, 25, 26, 27, 28 }, conformers { { x { { -4589, 10, -4 }, { 4631, 10, -4 }, { -17611, 10, -4 }, { 17597, 10, -4 }, { -19071, 10, -4 }, { -27785, 10, -4 }, { -1913, 10, -3 }, { 19079, 10, -4 }, { 2774, 10, -3 }, { 19137, 10, -4 }, { -1659, 10, -3 }, { -29309, 10, -4 }, { -12405, 10, -4 }, { -2645, 10, -3 }, { -26413, 10, -4 }, { -38072, 10, -4 }, { -12429, 10, -4 }, { -29363, 10, -4 }, { -16726, 10, -4 }, { 16577, 10, -4 }, { 29331, 10, -4 }, { 12447, 10, -4 }, { 26391, 10, -4 }, { 26354, 10, -4 }, { 38036, 10, -4 }, { 1247, 10, -3 }, { 29383, 10, -4 }, { 16711, 10, -4 } }, y { { 4, 10, -4 }, { -4, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { -12552, 10, -4 }, { -7, 10, -3 }, { 12617, 10, -4 }, { -12538, 10, -4 }, { -87, 10, -4 }, { 1263, 10, -3 }, { -21529, 10, -4 }, { -13597, 10, -4 }, { -12483, 10, -4 }, { 868, 10, -3 }, { -887, 10, -3 }, { -76, 10, -4 }, { 12667, 10, -4 }, { 13627, 10, -4 }, { 21558, 10, -4 }, { -21525, 10, -4 }, { -13579, 10, -4 }, { -12455, 10, -4 }, { 8653, 10, -4 }, { -8897, 10, -4 }, { -88, 10, -4 }, { 12693, 10, -4 }, { 13649, 10, -4 }, { 21563, 10, -4 } }, z { { 5664, 10, -4 }, { -5603, 10, -4 }, { -199, 10, -4 }, { 193, 10, -4 }, { -879, 10, -3 }, { 11189, 10, -4 }, { -8684, 10, -4 }, { 8799, 10, -4 }, { -11222, 10, -4 }, { 8654, 10, -4 }, { -301, 10, -3 }, { -12545, 10, -4 }, { -17484, 10, -4 }, { 17654, 10, -4 }, { 17578, 10, -4 }, { 7441, 10, -4 }, { -17351, 10, -4 }, { -12462, 10, -4 }, { -2817, 10, -4 }, { 3043, 10, -4 }, { 12519, 10, -4 }, { 17518, 10, -4 }, { -17697, 10, -4 }, { -17595, 10, -4 }, { -7501, 10, -4 }, { 17346, 10, -4 }, { 12396, 10, -4 }, { 2783, 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 "00001F6100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 235429, 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 { 10149, 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 { "10857977 72 17676775369871940201", "12897270 3 18262511606198206943", "12932741 1 18131625703409982468", "12932764 1 18410572885639823367", "14390081 3 18333725827583747692", "15310529 11 18041005011600057215", "15775835 57 18410857663446501575", "20082192 1 17988914591614114158", "207724 885 17488201330142123818", "23235687 12 18131346435988355057", "23552423 10 18271240637585165847", "24536 1 17203601601319672177", "29004967 10 17676488354076077280", "369184 2 18411408519125308873", "5084963 1 18341894142473911532", "8030462 33 18113328704600127767" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 19406, 10, -2 }, { 447, 10, -2 }, { 127, 10, -2 }, { 124, 10, -2 }, { 1, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 357731, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 127, 10, 0 } } } } }, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "4", "1 -0.28", "2 -0.28", "3 0.28", "4 0.28" } }, { 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", "4 3 5 6 7 hydrophobe", "4 4 8 9 10 hydrophobe" } } }, 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 } } }