PC-Compounds ::= { { id { id cid 5917 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { n, n, n, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 3, 3, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9 }, aid2 { 2, 8, 10, 4, 4, 10, 6, 7, 11, 12, 8, 13, 14, 9, 15, 16, 17, 18, 10, 19, 20 }, order { single, single, single, double, single, double, 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 }, conformers { { x { { 567, 10, -3 }, { 17833, 10, -4 }, { 17784, 10, -4 }, { 25185, 10, -4 }, { -25301, 10, -4 }, { -17372, 10, -4 }, { -18057, 10, -4 }, { -5245, 10, -4 }, { -6164, 10, -4 }, { 5668, 10, -4 }, { -28388, 10, -4 }, { -34537, 10, -4 }, { -24122, 10, -4 }, { -14342, 10, -4 }, { -25311, 10, -4 }, { -14965, 10, -4 }, { -7795, 10, -4 }, { -1566, 10, -4 }, { -8968, 10, -4 }, { -3372, 10, -4 } }, y { { -6406, 10, -4 }, { -11053, 10, -4 }, { 1123, 10, -3 }, { -217, 10, -4 }, { -484, 10, -4 }, { -13209, 10, -4 }, { 12614, 10, -4 }, { -15321, 10, -4 }, { 15602, 10, -4 }, { 7243, 10, -4 }, { -508, 10, -4 }, { -766, 10, -4 }, { -21751, 10, -4 }, { -13209, 10, -4 }, { 20768, 10, -4 }, { 12644, 10, -4 }, { -13938, 10, -4 }, { -25577, 10, -4 }, { 1435, 10, -3 }, { 26135, 10, -4 } }, z { { 2123, 10, -4 }, { -1106, 10, -4 }, { -1339, 10, -4 }, { -3213, 10, -4 }, { -773, 10, -4 }, { -3878, 10, -4 }, { -4024, 10, -4 }, { 5145, 10, -4 }, { 5089, 10, -4 }, { 1975, 10, -4 }, { 9753, 10, -4 }, { -6693, 10, -4 }, { -2528, 10, -4 }, { -14422, 10, -4 }, { -2867, 10, -4 }, { -14551, 10, -4 }, { 1571, 10, -3 }, { 3931, 10, -4 }, { 15613, 10, -4 }, { 3826, 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 "0000171D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 4813, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15271, 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 15599481593282740913", "12897270 3 18410572920068211661", "16945 1 18411134736113278413", "17844478 74 18041574619211613051", "18185500 45 17905601108269804219", "21040471 1 18337667516607952096", "23552423 10 18334013908283307158", "241688 4 18194114342609785193", "2748010 2 16969137627450332709", "29004967 10 16271928207468292384", "5084963 1 18411136905161550657", "66348 1 17834393415255860045" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 18587, 10, -2 }, { 315, 10, -2 }, { 178, 10, -2 }, { 69, 10, -2 }, { 42, 10, -2 }, { 2, 10, -2 }, { -3, 10, -2 }, { 5, 10, -2 }, { 53, 10, -2 }, { -38, 10, -2 }, { -12, 10, -2 }, { -1, 10, -1 }, { -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 { 380594, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1043, 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, 2, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 0.31", "10 0.01", "2 -0.42", "3 -0.34", "8 0.26", "9 0.18" } }, { 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 { 1, 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", "3 1 3 10 cation", "5 1 2 3 4 10 rings", "7 1 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 } } }