PC-Compounds ::= { { id { id cid 4173 }, 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, o, n, n, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 8, 9, 10, 10, 11, 12, 12, 12 }, aid2 { 10, 21, 6, 6, 7, 8, 9, 8, 11, 9, 10, 13, 14, 12, 11, 15, 16, 17, 18, 19, 20 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, 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 { { 32301, 10, -4 }, { -26598, 10, -4 }, { -6054, 10, -4 }, { 2076, 10, -4 }, { -9747, 10, -4 }, { -14573, 10, -4 }, { 13441, 10, -4 }, { 2145, 10, -4 }, { -10672, 10, -4 }, { 2107, 10, -3 }, { -17784, 10, -4 }, { 14394, 10, -4 }, { 10735, 10, -4 }, { 20249, 10, -4 }, { 24744, 10, -4 }, { 14817, 10, -4 }, { -28282, 10, -4 }, { 12427, 10, -4 }, { 22464, 10, -4 }, { 17825, 10, -4 }, { 28954, 10, -4 } }, y { { 16554, 10, -4 }, { 16655, 10, -4 }, { 2234, 10, -3 }, { -4284, 10, -4 }, { -2246, 10, -3 }, { 13468, 10, -4 }, { 3929, 10, -4 }, { -17861, 10, -4 }, { 5, 10, -3 }, { 8894, 10, -4 }, { -11345, 10, -4 }, { -25939, 10, -4 }, { 11799, 10, -4 }, { -2261, 10, -4 }, { 557, 10, -4 }, { 15152, 10, -4 }, { -1218, 10, -3 }, { -36397, 10, -4 }, { -22422, 10, -4 }, { -25712, 10, -4 }, { 24065, 10, -4 } }, z { { -2213, 10, -4 }, { -1573, 10, -4 }, { 3674, 10, -4 }, { 2301, 10, -4 }, { -2496, 10, -4 }, { 717, 10, -4 }, { 5835, 10, -4 }, { 699, 10, -4 }, { -2, 10, -3 }, { -6372, 10, -4 }, { -2962, 10, -4 }, { 2409, 10, -4 }, { 12899, 10, -4 }, { 11823, 10, -4 }, { -12437, 10, -4 }, { -12819, 10, -4 }, { -5397, 10, -4 }, { -178, 10, -4 }, { -4084, 10, -4 }, { 12798, 10, -4 }, { 2978, 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 "0000104D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 218682, 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 { 35602, 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 { "100427 49 17113547467325439316", "12423570 1 8117159255370340907", "12716758 59 18268434701623882480", "13380536 305 18051420565064735095", "14614273 12 18260818341180180173", "16945 1 18267568273059230995", "193761 8 18410573946576340987", "21040471 1 18340478993641510737", "23402539 116 18054219114473709774", "23552423 10 18336821992198133099", "23559900 14 18273498984137409092", "241688 4 16537641362851107595", "2748010 2 18410857616465663959", "5084963 1 17697865978535260089" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2144, 10, -1 }, { 324, 10, -2 }, { 295, 10, -2 }, { 68, 10, -2 }, { 142, 10, -2 }, { 82, 10, -2 }, { 1, 10, -2 }, { -19, 10, -1 }, { 47, 10, -2 }, { -4, 10, -2 }, { -1, 10, -1 }, { 13, 10, -2 }, { -1, 10, -2 }, { -33, 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 { 437876, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1251, 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, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.68", "10 0.28", "11 0.08", "12 0.18", "17 0.15", "2 -0.52", "21 0.4", "3 -0.52", "4 0.05", "5 -0.57", "6 0.96", "7 0.26", "8 0.01", "9 -0.07" } }, { 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 { 3, 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 1 donor", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "3 4 5 8 cation", "5 4 5 8 9 11 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 1 } } }