PC-Compounds ::= { { id { id cid 66541 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { o, o, n, n, n, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 9, 12, 12, 12, 13, 13, 13, 14 }, aid2 { 10, 11, 10, 11, 12, 7, 8, 13, 8, 11, 9, 14, 14, 9, 10, 15, 16, 17, 18, 19, 20, 21 }, order { double, double, single, single, single, single, single, single, double, single, double, single, double, 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 }, conformers { { x { { -14789, 10, -4 }, { -23665, 10, -4 }, { -20137, 10, -4 }, { 20681, 10, -4 }, { -2058, 10, -4 }, { 1139, 10, -3 }, { 29674, 10, -4 }, { 7008, 10, -4 }, { 26, 10, -2 }, { -11796, 10, -4 }, { -15603, 10, -4 }, { -34531, 10, -4 }, { 26553, 10, -4 }, { 24673, 10, -4 }, { -37005, 10, -4 }, { -38846, 10, -4 }, { -38857, 10, -4 }, { 24027, 10, -4 }, { 37475, 10, -4 }, { 228, 10, -2 }, { 31733, 10, -4 } }, y { { -23998, 10, -4 }, { 21732, 10, -4 }, { -1046, 10, -4 }, { 7724, 10, -4 }, { 15065, 10, -4 }, { -17866, 10, -4 }, { -2485, 10, -4 }, { 5819, 10, -4 }, { -8387, 10, -4 }, { -12161, 10, -4 }, { 12386, 10, -4 }, { -3356, 10, -4 }, { 21024, 10, -4 }, { -1445, 10, -3 }, { -14, 10, -1 }, { 1442, 10, -4 }, { 1319, 10, -4 }, { 26228, 10, -4 }, { 20651, 10, -4 }, { 269, 10, -2 }, { -22914, 10, -4 } }, z { { 144, 10, -4 }, { -91, 10, -4 }, { -7, 10, -4 }, { 13, 10, -3 }, { 17, 10, -4 }, { -8, 10, -3 }, { -62, 10, -4 }, { 5, 10, -3 }, { 8, 10, -4 }, { 51, 10, -4 }, { -36, 10, -4 }, { -42, 10, -4 }, { 6, 10, -3 }, { -141, 10, -4 }, { -118, 10, -4 }, { -8884, 10, -4 }, { 886, 10, -3 }, { -9236, 10, -4 }, { 858, 10, -4 }, { 8504, 10, -4 }, { -285, 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 "000103ED00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 315739, 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 { 35564, 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 { "10608611 8 18410290298277522325", "10967382 1 18338516464133287461", "12423570 1 16885283957099501397", "13380535 21 18339374078987132762", "13380535 76 18410851105179276594", "13897977 150 18267581497342806017", "14325111 11 18410855417215736901", "16945 1 18410856555429380706", "17844478 74 18187378631298840267", "17990270 104 18340487742727503302", "193761 8 18410575097590178818", "19973954 147 18410576192975657350", "21501502 16 18411419492455695624", "2334 1 17906453581831550698", "23463225 33 18408321073141702824", "23552423 10 18334013934232394038", "23559900 14 18270971125353333110", "2748010 2 18265615390263852109", "5084963 1 18130221554131316499", "528886 8 18267580393472784186", "7364860 26 18343022203303211380" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25147, 10, -2 }, { 458, 10, -2 }, { 243, 10, -2 }, { 57, 10, -2 }, { 31, 10, -2 }, { 14, 10, -2 }, { 0, 10, 0 }, { 61, 10, -2 }, { 1, 10, -2 }, { -13, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 2, 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 { 5392, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 136, 10, 0 } } } } }, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.57", "10 0.63", "11 0.84", "12 0.3", "13 0.37", "14 0.6", "2 -0.57", "21 0.06", "3 -0.42", "4 -0.38", "5 -0.66", "6 -0.66", "7 -0.49", "8 0.5", "9 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 { 0, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 5 donor", "1 6 acceptor", "3 6 7 14 cation", "6 3 5 8 9 10 11 rings", "6 4 6 7 8 9 14 rings" } } }, count { heavy-atom 14, 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 } } }