PC-Compounds ::= { { id { id cid 441443 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { o, o, o, n, n, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8 }, aid2 { 5, 8, 9, 17, 9, 7, 15, 16, 18, 19, 7, 8, 10, 11, 9, 12, 13, 14 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 6, bottom 9, below 12, parity clockwise, 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 }, conformers { { x { { -27925, 10, -4 }, { 22392, 10, -4 }, { 2974, 10, -3 }, { 8364, 10, -4 }, { -40551, 10, -4 }, { -3805, 10, -4 }, { 8135, 10, -4 }, { -17501, 10, -4 }, { 2115, 10, -3 }, { -3602, 10, -4 }, { -2823, 10, -4 }, { 7874, 10, -4 }, { -18699, 10, -4 }, { -1824, 10, -3 }, { 8878, 10, -4 }, { 16699, 10, -4 }, { 3082, 10, -3 }, { -45306, 10, -4 }, { -44773, 10, -4 } }, y { { -5583, 10, -4 }, { -15515, 10, -4 }, { 3486, 10, -4 }, { 17808, 10, -4 }, { 455, 10, -4 }, { -3723, 10, -4 }, { 3576, 10, -4 }, { 1948, 10, -4 }, { -2451, 10, -4 }, { -14333, 10, -4 }, { -3764, 10, -4 }, { 2606, 10, -4 }, { 1727, 10, -4 }, { 12359, 10, -4 }, { 19006, 10, -4 }, { 22182, 10, -4 }, { -19386, 10, -4 }, { -763, 10, -3 }, { 2113, 10, -4 } }, z { { -385, 10, -3 }, { 3403, 10, -4 }, { -6551, 10, -4 }, { 1491, 10, -4 }, { 125, 10, -4 }, { -1487, 10, -4 }, { 4856, 10, -4 }, { 2174, 10, -4 }, { -16, 10, -3 }, { 1337, 10, -4 }, { -12434, 10, -4 }, { 15764, 10, -4 }, { 1308, 10, -3 }, { -1197, 10, -4 }, { -8617, 10, -4 }, { 5395, 10, -4 }, { 205, 10, -4 }, { 4105, 10, -4 }, { -8997, 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 "0006BC6300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 47328, 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 { 25431, 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 17561082514186875073", "12932764 1 18342730836774088559", "14325111 11 18410291428291485219", "14390081 3 13045939110057579175", "20651381 32 18261106344623166495", "21293036 1 18411707607699700988", "23552333 60 18410855426274916938", "23552423 10 18196365038453422847", "29004967 10 18335424569096274040", "5460574 1 9079117760594988011" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 15765, 10, -2 }, { 537, 10, -2 }, { 119, 10, -2 }, { 67, 10, -2 }, { 462, 10, -2 }, { 2, 10, -1 }, { 0, 10, 0 }, { -75, 10, -2 }, { 59, 10, -2 }, { -72, 10, -2 }, { -1, 10, -1 }, { -13, 10, -2 }, { 0, 10, 0 }, { -22, 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 { 289049, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1002, 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 "2012.02.08" }, value ivec { 1, 32, 30, 29, 38, 10, 5, 12, 14, 11, 33, 13, 4, 8, 28, 24, 2, 39, 31, 37, 34, 7, 3, 9, 35, 6, 40, 22, 19, 36, 20, 27, 25, 18, 21, 15, 26, 16, 23, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 -0.18", "15 0.36", "16 0.36", "17 0.5", "18 0.36", "19 0.36", "2 -0.65", "3 -0.57", "4 -0.99", "5 -0.82", "7 0.33", "8 0.28", "9 0.66" } }, { 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 "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "3 2 3 9 anion" } } }, count { heavy-atom 9, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }