PC-Compounds ::= { { id { id cid 32881 }, 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 }, element { o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9 }, aid2 { 4, 5, 6, 22, 7, 23, 7, 8, 10, 6, 11, 12, 9, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 7, bottom 8, below 10, parity any, type tetrahedral }, tetrahedral { center 6, above 2, top 5, bottom 9, below 13, parity any, 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, 21, 22, 23 }, conformers { { x { { -2792, 10, -4 }, { 3272, 10, -3 }, { -25379, 10, -4 }, { -14651, 10, -4 }, { 883, 10, -3 }, { 21136, 10, -4 }, { -26632, 10, -4 }, { -1526, 10, -3 }, { 22028, 10, -4 }, { -14379, 10, -4 }, { 9191, 10, -4 }, { 9191, 10, -4 }, { 20896, 10, -4 }, { -27081, 10, -4 }, { -36032, 10, -4 }, { -851, 10, -3 }, { -25313, 10, -4 }, { -12633, 10, -4 }, { 31177, 10, -4 }, { 13488, 10, -4 }, { 22544, 10, -4 }, { 40486, 10, -4 }, { -1693, 10, -3 } }, y { { -76, 10, -3 }, { 5905, 10, -4 }, { -16403, 10, -4 }, { 4993, 10, -4 }, { 5778, 10, -4 }, { -91, 10, -3 }, { -2724, 10, -4 }, { 19673, 10, -4 }, { -15553, 10, -4 }, { 3915, 10, -4 }, { 16296, 10, -4 }, { 5389, 10, -4 }, { -141, 10, -4 }, { -2318, 10, -4 }, { 1116, 10, -4 }, { 25814, 10, -4 }, { 23709, 10, -4 }, { 21149, 10, -4 }, { -20059, 10, -4 }, { -21316, 10, -4 }, { -16603, 10, -4 }, { 1672, 10, -4 }, { -19637, 10, -4 } }, z { { 2353, 10, -4 }, { -1307, 10, -4 }, { -1471, 10, -4 }, { -3111, 10, -4 }, { -2506, 10, -4 }, { 3484, 10, -4 }, { 227, 10, -3 }, { 83, 10, -3 }, { -542, 10, -4 }, { -14027, 10, -4 }, { 501, 10, -4 }, { -13466, 10, -4 }, { 14413, 10, -4 }, { 13205, 10, -4 }, { -1803, 10, -4 }, { -5219, 10, -4 }, { -81, 10, -3 }, { 11362, 10, -4 }, { 3461, 10, -4 }, { 3139, 10, -4 }, { -11436, 10, -4 }, { 2733, 10, -4 }, { 2099, 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 "0000807100000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 171543, 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 { 25377, 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 18270107023975179521", "12897270 3 18410008862060674620", "12932764 1 17489576857917095148", "14325111 11 18410011005428722832", "14390081 3 18341046341974168232", "15310529 11 18343580720370354876", "19973954 147 18339080385002856544", "20201158 50 18334573585482393379", "20871998 184 18273498987693664575", "23552423 10 18188212000677326906", "29004967 10 18201717345008897440", "3248919 1 18267854013138939604" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 16761, 10, -2 }, { 477, 10, -2 }, { 169, 10, -2 }, { 63, 10, -2 }, { 142, 10, -2 }, { 8, 10, -2 }, { 0, 10, 0 }, { 81, 10, -2 }, { -7, 10, -2 }, { -7, 10, -1 }, { 4, 10, -2 }, { 0, 10, 0 }, { -2, 10, -2 }, { -5, 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 { 302613, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 109, 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 "2012.02.08" }, value ivec { 3, 58, 20, 28, 48, 42, 17, 50, 12, 36, 10, 57, 30, 5, 47, 38, 53, 34, 55, 4, 25, 39, 37, 45, 7, 41, 22, 27, 6, 32, 56, 1, 29, 16, 8, 21, 51, 23, 54, 18, 52, 46, 44, 24, 43, 26, 13, 35, 33, 11, 9, 2, 31, 40, 19, 49, 15, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 -0.56", "2 -0.68", "22 0.4", "23 0.4", "3 -0.68", "4 0.28", "5 0.28", "6 0.28", "7 0.28" } }, { 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 { "5", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor" } } }, count { heavy-atom 9, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }