PC-Compounds ::= { { id { id cid 22253 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { o, o, o, o, o, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10 }, aid2 { 6, 17, 7, 18, 8, 19, 9, 10, 20, 7, 8, 11, 9, 12, 13, 14, 10, 15, 16 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 8, bottom 7, below 11, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 2, top 9, bottom 6, below 12, parity counterclockwise, 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 }, conformers { { x { { 10861, 10, -4 }, { 3965, 10, -4 }, { 34214, 10, -4 }, { -19866, 10, -4 }, { -32522, 10, -4 }, { 10908, 10, -4 }, { 489, 10, -4 }, { 25033, 10, -4 }, { -13618, 10, -4 }, { -19465, 10, -4 }, { 8637, 10, -4 }, { 359, 10, -4 }, { 28005, 10, -4 }, { 25847, 10, -4 }, { -13358, 10, -4 }, { -19824, 10, -4 }, { 12518, 10, -4 }, { -2091, 10, -4 }, { 43078, 10, -4 }, { -38148, 10, -4 } }, y { { 3878, 10, -4 }, { -19323, 10, -4 }, { 9527, 10, -4 }, { -10791, 10, -4 }, { 11861, 10, -4 }, { 3763, 10, -4 }, { -6223, 10, -4 }, { 42, 10, -4 }, { -3032, 10, -4 }, { 10299, 10, -4 }, { 13974, 10, -4 }, { -6206, 10, -4 }, { -979, 10, -3 }, { 122, 10, -4 }, { 18443, 10, -4 }, { 10864, 10, -4 }, { -5211, 10, -4 }, { -25528, 10, -4 }, { 6943, 10, -4 }, { 5121, 10, -4 } }, z { { 13555, 10, -4 }, { -1662, 10, -4 }, { 137, 10, -4 }, { 6228, 10, -4 }, { -106, 10, -4 }, { -745, 10, -4 }, { -5906, 10, -4 }, { -5214, 10, -4 }, { -1012, 10, -4 }, { -5276, 10, -4 }, { -3964, 10, -4 }, { -16865, 10, -4 }, { -1426, 10, -4 }, { -16127, 10, -4 }, { -1335, 10, -4 }, { -16188, 10, -4 }, { 16596, 10, -4 }, { -6067, 10, -4 }, { -2915, 10, -4 }, { -4289, 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 "000056ED00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 75035, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45706, 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 { "12932764 1 17917148411487138518", "14325111 11 18410857672300070014", "14390081 3 18413107238636030165", "20653085 51 18188226384881646956", "21040471 1 18412536622007716878", "21293036 1 17346876762554293749", "23235685 24 18409162182431253741", "29004967 10 16415212199361298910", "5084963 1 17988080131103190911" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 17645, 10, -2 }, { 439, 10, -2 }, { 137, 10, -2 }, { 86, 10, -2 }, { 56, 10, -2 }, { 42, 10, -2 }, { -16, 10, -2 }, { -204, 10, -2 }, { 8, 10, -2 }, { -36, 10, -2 }, { 4, 10, -2 }, { 12, 10, -2 }, { -3, 10, -2 }, { 29, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 332081, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1089, 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, 55, 21, 33, 67, 23, 63, 64, 47, 16, 58, 53, 25, 51, 26, 61, 34, 14, 13, 43, 66, 11, 6, 7, 56, 17, 38, 8, 65, 32, 59, 49, 54, 18, 9, 27, 36, 41, 20, 40, 5, 42, 52, 45, 3, 46, 44, 37, 22, 35, 4, 57, 12, 39, 31, 19, 2, 60, 30, 50, 29, 62, 48, 15, 28, 24, 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 { "14", "1 -0.68", "10 0.34", "17 0.4", "18 0.4", "19 0.4", "2 -0.68", "20 0.4", "3 -0.68", "4 -0.57", "5 -0.68", "6 0.28", "7 0.34", "8 0.28", "9 0.45" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, 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 { "9", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 5 donor" } } }, count { heavy-atom 10, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }