PC-Compounds ::= { { id { id cid 31246 }, 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 { o, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 3, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8 }, aid2 { 4, 4, 5, 9, 10, 4, 6, 11, 12, 7, 13, 14, 8, 15, 16, 17, 18, 19, 20, 21, 22 }, order { double, 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 }, conformers { { x { { -4, 10, -4 }, { -1286, 10, -3 }, { 12863, 10, -4 }, { 0, 10, 0 }, { -25337, 10, -4 }, { 2534, 10, -3 }, { -38035, 10, -4 }, { 38032, 10, -4 }, { -12951, 10, -4 }, { -12652, 10, -4 }, { 12871, 10, -4 }, { 12737, 10, -4 }, { -25248, 10, -4 }, { -25371, 10, -4 }, { 25493, 10, -4 }, { 25139, 10, -4 }, { -38471, 10, -4 }, { -46845, 10, -4 }, { -3858, 10, -3 }, { 387, 10, -2 }, { 46843, 10, -4 }, { 3834, 10, -3 } }, y { { 14551, 10, -4 }, { -5868, 10, -4 }, { -5864, 10, -4 }, { 2252, 10, -4 }, { 2905, 10, -4 }, { 2913, 10, -4 }, { -5442, 10, -4 }, { -5447, 10, -4 }, { -12031, 10, -4 }, { -1249, 10, -3 }, { -12052, 10, -4 }, { -12461, 10, -4 }, { 9056, 10, -4 }, { 982, 10, -3 }, { 9512, 10, -4 }, { 9391, 10, -4 }, { -12231, 10, -4 }, { 1043, 10, -4 }, { -11424, 10, -4 }, { -11794, 10, -4 }, { 1043, 10, -4 }, { -11883, 10, -4 } }, z { { -102, 10, -4 }, { -128, 10, -4 }, { -271, 10, -4 }, { -165, 10, -4 }, { 33, 10, -3 }, { 46, 10, -4 }, { 26, 10, -4 }, { 263, 10, -4 }, { -9188, 10, -4 }, { 8599, 10, -4 }, { -9312, 10, -4 }, { 8477, 10, -4 }, { 9408, 10, -4 }, { -8181, 10, -4 }, { -8709, 10, -4 }, { 8892, 10, -4 }, { 8602, 10, -4 }, { 374, 10, -4 }, { -9126, 10, -4 }, { -8631, 10, -4 }, { 475, 10, -4 }, { 9113, 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 "00007A0E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -12051, 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 { 15223, 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 { "10219947 1 18202004343202800407", "11062470 55 18410575088963340451", "14325111 11 18410856555344835266", "20719005 15 18410856563966580779", "21293036 1 18186521020391912942", "29004967 10 18408890637207603555", "5460574 1 9151175350522564967" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 15877, 10, -2 }, { 645, 10, -2 }, { 99, 10, -2 }, { 61, 10, -2 }, { 0, 10, 0 }, { 21, 10, -2 }, { 0, 10, 0 }, { -151, 10, -2 }, { -8, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -2, 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 { 281921, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1042, 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, 9, 14, 6, 30, 32, 17, 24, 27, 31, 36, 29, 21, 4, 8, 23, 26, 28, 18, 34, 2, 35, 3, 25, 33, 13, 5, 19, 20, 22, 11, 12, 10, 15, 7, 16 } } } } }, 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 -0.57", "2 0.06", "3 0.06", "4 0.45" } }, { 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 { 4, 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 { "3", "1 1 acceptor", "1 7 hydrophobe", "1 8 hydrophobe" } } }, count { heavy-atom 8, 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 2 } } }