PC-Compounds ::= { { id { id cid 4626 }, 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, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 10, 10, 10 }, aid2 { 6, 19, 9, 11, 7, 9, 10, 11, 20, 21, 7, 8, 12, 13, 14, 9, 15, 16, 11, 17, 18 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 8, below 12, parity any, 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, 20, 21 }, conformers { { x { { 29583, 10, -4 }, { 4298, 10, -4 }, { -21997, 10, -4 }, { 862, 10, -4 }, { -34407, 10, -4 }, { 216, 10, -2 }, { 7467, 10, -4 }, { 20036, 10, -4 }, { 7628, 10, -4 }, { -12076, 10, -4 }, { -22994, 10, -4 }, { 26493, 10, -4 }, { 2357, 10, -4 }, { 7046, 10, -4 }, { 18061, 10, -4 }, { 28572, 10, -4 }, { -12521, 10, -4 }, { -13406, 10, -4 }, { 25103, 10, -4 }, { -42601, 10, -4 }, { -35105, 10, -4 } }, y { { 10558, 10, -4 }, { -21536, 10, -4 }, { -571, 10, -3 }, { 1594, 10, -4 }, { 8524, 10, -4 }, { 7435, 10, -4 }, { 12588, 10, -4 }, { -7709, 10, -4 }, { -10485, 10, -4 }, { 3239, 10, -4 }, { 1501, 10, -4 }, { 11762, 10, -4 }, { 14276, 10, -4 }, { 21558, 10, -4 }, { -10891, 10, -4 }, { -13128, 10, -4 }, { 13057, 10, -4 }, { -4549, 10, -4 }, { 709, 10, -3 }, { 8165, 10, -4 }, { 14275, 10, -4 } }, z { { -5744, 10, -4 }, { -5644, 10, -4 }, { 10863, 10, -4 }, { -3062, 10, -4 }, { -2252, 10, -4 }, { 5641, 10, -4 }, { 3621, 10, -4 }, { 6563, 10, -4 }, { -1626, 10, -4 }, { -9332, 10, -4 }, { 973, 10, -4 }, { 14406, 10, -4 }, { 13153, 10, -4 }, { -2625, 10, -4 }, { 16848, 10, -4 }, { 2406, 10, -4 }, { -1414, 10, -3 }, { -16916, 10, -4 }, { -13648, 10, -4 }, { 372, 10, -3 }, { -10587, 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 "0000121200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 179426, 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 { "10219947 1 18409445877636881556", "10857977 72 17676766577852319561", "12932764 1 17489296474131219969", "14325111 11 18411416249755374164", "15775835 57 18202557406194416205", "16945 1 17060626598407129264", "20201158 50 18263639567953199603", "20653085 51 15697452150935997042", "21040471 1 18269825570794948018", "23235685 24 18411976979221311464", "29004967 10 18338515244394185115", "5084963 1 17631729503531234769" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 1988, 10, -1 }, { 424, 10, -2 }, { 149, 10, -2 }, { 9, 10, -1 }, { 204, 10, -2 }, { 56, 10, -2 }, { 4, 10, -2 }, { -132, 10, -2 }, { 25, 10, -2 }, { -59, 10, -2 }, { -14, 10, -2 }, { 8, 10, -2 }, { 4, 10, -2 }, { 8, 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 { 40075, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1176, 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, 10, 8, 4, 6, 3, 9, 7, 2, 5 } } } } }, 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 0.36", "11 0.57", "19 0.4", "2 -0.57", "20 0.37", "21 0.37", "3 -0.57", "4 -0.66", "5 -0.8", "6 0.28", "7 0.3", "8 0.06", "9 0.57" } }, { 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 1 donor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "5 4 6 7 8 9 rings" } } }, count { heavy-atom 11, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }