PC-Compounds ::= { { id { id cid 7972 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { o, n, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7 }, aid2 { 5, 6, 3, 4, 7, 5, 8, 9, 6, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, order { 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 }, conformers { { x { { 17787, 10, -4 }, { -10047, 10, -4 }, { -3252, 10, -4 }, { -3254, 10, -4 }, { 1145, 10, -3 }, { 11446, 10, -4 }, { -2413, 10, -3 }, { -7924, 10, -4 }, { -399, 10, -3 }, { -3986, 10, -4 }, { -7929, 10, -4 }, { 16656, 10, -4 }, { 12636, 10, -4 }, { 12625, 10, -4 }, { 16652, 10, -4 }, { -25431, 10, -4 }, { -29243, 10, -4 }, { -29243, 10, -4 } }, y { { 3, 10, -4 }, { 0, 10, 0 }, { -12041, 10, -4 }, { 12039, 10, -4 }, { -11756, 10, -4 }, { 11757, 10, -4 }, { -1, 10, -4 }, { -2104, 10, -3 }, { -12573, 10, -4 }, { 12564, 10, -4 }, { 21039, 10, -4 }, { -20414, 10, -4 }, { -1216, 10, -3 }, { 12154, 10, -4 }, { 20418, 10, -4 }, { -3, 10, -4 }, { -879, 10, -3 }, { 8788, 10, -4 } }, z { { 2866, 10, -4 }, { -3088, 10, -4 }, { 1893, 10, -4 }, { 1898, 10, -4 }, { -2186, 10, -4 }, { -2192, 10, -4 }, { 81, 10, -3 }, { -2268, 10, -4 }, { 12834, 10, -4 }, { 1284, 10, -3 }, { -2256, 10, -4 }, { 2033, 10, -4 }, { -13083, 10, -4 }, { -1309, 10, -3 }, { 2019, 10, -4 }, { 11693, 10, -4 }, { -3273, 10, -4 }, { -327, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00001F2400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 94645, 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 { 15223, 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 { "16714656 1 18410862061841029524", "18185500 45 18341889684313721439", "20096714 4 18338797934814998358", "21040471 1 18194682789715306124", "23552423 10 17757284686386100750", "29004967 10 18335424547405153185" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 13321, 10, -2 }, { 239, 10, -2 }, { 147, 10, -2 }, { 64, 10, -2 }, { 104, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 3, 10, -2 }, { -37, 10, -2 }, { 0, 10, 0 }, { -1, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 251863, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 834, 10, -1 } } } } }, 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, 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 { "7", "1 -0.56", "2 -0.81", "3 0.27", "4 0.27", "5 0.28", "6 0.28", "7 0.27" } }, { 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 { 12, 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 { "3", "1 1 acceptor", "1 2 cation", "6 1 2 3 4 5 6 rings" } } }, count { heavy-atom 7, 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 } } }