PC-Compound ::= { id { id cid 11594 }, 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 }, element { c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8 }, aid2 { 2, 3, 9, 10, 6, 7, 11, 4, 12, 13, 5, 14, 15, 8, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26 }, order { 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 }, conformers { { x { { -9128, 10, -4 }, { -2342, 10, -3 }, { 1749, 10, -4 }, { 15728, 10, -4 }, { 26601, 10, -4 }, { -25646, 10, -4 }, { -26389, 10, -4 }, { 40506, 10, -4 }, { -807, 10, -3 }, { -7636, 10, -4 }, { -30386, 10, -4 }, { 804, 10, -4 }, { 789, 10, -4 }, { 16779, 10, -4 }, { 17014, 10, -4 }, { 25505, 10, -4 }, { 25507, 10, -4 }, { -20115, 10, -4 }, { -22665, 10, -4 }, { -36263, 10, -4 }, { -24341, 10, -4 }, { -2055, 10, -3 }, { -36971, 10, -4 }, { 4205, 10, -3 }, { 42039, 10, -4 }, { 48124, 10, -4 } }, y { { -1586, 10, -4 }, { -162, 10, -4 }, { -46, 10, -4 }, { -834, 10, -4 }, { 1076, 10, -4 }, { 1323, 10, -3 }, { -11639, 10, -4 }, { -39, 10, -4 }, { -1132, 10, -3 }, { 603, 10, -3 }, { -86, 10, -3 }, { -788, 10, -3 }, { 9602, 10, -4 }, { 6856, 10, -4 }, { -10561, 10, -4 }, { -6468, 10, -4 }, { 109, 10, -2 }, { 13975, 10, -4 }, { 21566, 10, -4 }, { 14513, 10, -4 }, { -2134, 10, -3 }, { -10933, 10, -4 }, { -11521, 10, -4 }, { 7572, 10, -4 }, { -9887, 10, -4 }, { 1368, 10, -4 } }, z { { 9078, 10, -4 }, { 3526, 10, -4 }, { -1595, 10, -4 }, { 4588, 10, -4 }, { -5984, 10, -4 }, { -3516, 10, -4 }, { -616, 10, -3 }, { 62, 10, -4 }, { 14032, 10, -4 }, { 1684, 10, -3 }, { 11972, 10, -4 }, { -9189, 10, -4 }, { -6682, 10, -4 }, { 12339, 10, -4 }, { 9491, 10, -4 }, { -13863, 10, -4 }, { -10723, 10, -4 }, { -12931, 10, -4 }, { 2925, 10, -4 }, { -5903, 10, -4 }, { -1513, 10, -4 }, { -15389, 10, -4 }, { -9006, 10, -4 }, { 7778, 10, -4 }, { 459, 10, -3 }, { -7669, 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 "00002D4A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 9258, 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 { 15227, 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 { "11062470 55 18411421700369488232", "12932741 1 17489011730251640321", "12932764 1 18413386535932290730", "14325111 11 18410576180275456242", "14390081 3 18040155123508610408", "20645464 45 13840265866537833305", "3248919 1 17458348550208403082" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 16464, 10, -2 }, { 635, 10, -2 }, { 101, 10, -2 }, { 87, 10, -2 }, { 504, 10, -2 }, { 9, 10, -2 }, { 5, 10, -2 }, { 11, 10, -2 }, { -86, 10, -2 }, { -101, 10, -2 }, { -18, 10, -2 }, { -13, 10, -2 }, { -5, 10, -2 }, { -1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 286123, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 111, 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 "2010.05.05" }, value ivec { 1, 6, 7, 4, 5, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "0" } }, { 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 { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "3", "1 8 hydrophobe", "3 2 6 7 hydrophobe", "5 1 2 3 4 5 hydrophobe" } } }, count { heavy-atom 8, 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 } }