PC-Compounds ::= { { id { id cid 6465 }, 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, 24, 25, 26, 27 }, element { o, o, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12 }, aid2 { 7, 8, 8, 10, 21, 5, 6, 7, 8, 11, 13, 14, 12, 15, 16, 9, 10, 17, 18, 19, 20, 22, 23, 24, 25, 26, 27 }, order { double, double, single, single, single, single, single, 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, 23, 24, 25, 26, 27 }, conformers { { x { { 13527, 10, -4 }, { -14757, 10, -4 }, { 634, 10, -3 }, { -3269, 10, -4 }, { -11334, 10, -4 }, { -9194, 10, -4 }, { 11096, 10, -4 }, { -4508, 10, -4 }, { 22366, 10, -4 }, { 18455, 10, -4 }, { -5187, 10, -4 }, { -23536, 10, -4 }, { -21675, 10, -4 }, { -11811, 10, -4 }, { -3332, 10, -4 }, { -8799, 10, -4 }, { 31371, 10, -4 }, { 24283, 10, -4 }, { 16637, 10, -4 }, { 26294, 10, -4 }, { 5702, 10, -4 }, { -4511, 10, -4 }, { 4798, 10, -4 }, { -11404, 10, -4 }, { -2456, 10, -3 }, { -30208, 10, -4 }, { -27446, 10, -4 } }, y { { 19726, 10, -4 }, { -13775, 10, -4 }, { -18838, 10, -4 }, { 3135, 10, -4 }, { 13616, 10, -4 }, { 1531, 10, -4 }, { 8301, 10, -4 }, { -10403, 10, -4 }, { -997, 10, -4 }, { -15234, 10, -4 }, { 16182, 10, -4 }, { -3244, 10, -4 }, { 10466, 10, -4 }, { 23092, 10, -4 }, { -5617, 10, -4 }, { 11048, 10, -4 }, { 1809, 10, -4 }, { 223, 10, -4 }, { -16536, 10, -4 }, { -22229, 10, -4 }, { -28092, 10, -4 }, { 7111, 10, -4 }, { 20598, 10, -4 }, { 23304, 10, -4 }, { -13299, 10, -4 }, { 3584, 10, -4 }, { -3875, 10, -4 } }, z { { -731, 10, -3 }, { 11246, 10, -4 }, { 4137, 10, -4 }, { -1862, 10, -4 }, { 5966, 10, -4 }, { -15937, 10, -4 }, { -3377, 10, -4 }, { 5298, 10, -4 }, { 429, 10, -4 }, { -2863, 10, -4 }, { 19556, 10, -4 }, { -15282, 10, -4 }, { 7714, 10, -4 }, { 452, 10, -4 }, { -21841, 10, -4 }, { -21389, 10, -4 }, { -5122, 10, -4 }, { 11144, 10, -4 }, { -13582, 10, -4 }, { 192, 10, -4 }, { 8266, 10, -4 }, { 25636, 10, -4 }, { 18866, 10, -4 }, { 25096, 10, -4 }, { -11131, 10, -4 }, { -998, 10, -3 }, { -25513, 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 "0000194100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 258842, 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 { 30446, 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 { "10702982 57 17624130499504101325", "12423570 1 16590878891197565638", "13024252 1 12613913465032634190", "137420 1 15254438265971001941", "14817 1 9093456921314038009", "16945 1 18334847320906768823", "21922407 69 17560789997039293386", "241688 4 17905309746288960098", "2748010 2 18116154565706066054", "5084963 1 17406273231158732816", "528886 8 17825926162088773229", "68250623 7 17192134773221269380" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 23023, 10, -2 }, { 25, 10, -1 }, { 2, 10, 0 }, { 155, 10, -2 }, { 46, 10, -2 }, { 53, 10, -2 }, { 9, 10, -2 }, { -68, 10, -2 }, { -59, 10, -2 }, { -3, 10, -2 }, { 47, 10, -2 }, { -68, 10, -2 }, { 15, 10, -2 }, { -66, 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 { 465233, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1335, 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 "2010.05.05" }, value ivec { 1, 6, 5, 3, 2, 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 { "9", "1 -0.57", "10 0.3", "2 -0.57", "21 0.37", "3 -0.73", "4 0.12", "7 0.45", "8 0.57", "9 0.06" } }, { 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 { 28, 10, -1 } }, { 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 { "6", "1 1 acceptor", "1 11 hydrophobe", "1 12 hydrophobe", "1 2 acceptor", "1 3 donor", "6 3 4 7 8 9 10 rings" } } }, count { heavy-atom 12, 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 4 } } }