PC-Compounds ::= { { id { id cid 82755 }, 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, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10 }, aid2 { 8, 19, 9, 20, 11, 21, 5, 6, 7, 8, 12, 13, 9, 14, 10, 15, 16, 17, 11, 11, 18 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, 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 { { 29152, 10, -4 }, { -19346, 10, -4 }, { -32137, 10, -4 }, { 8192, 10, -4 }, { 2268, 10, -3 }, { 1061, 10, -4 }, { 1773, 10, -4 }, { 31803, 10, -4 }, { -1249, 10, -3 }, { -11778, 10, -4 }, { -18909, 10, -4 }, { 2461, 10, -3 }, { 25266, 10, -4 }, { 5992, 10, -4 }, { 7223, 10, -4 }, { 42333, 10, -4 }, { 30101, 10, -4 }, { -16654, 10, -4 }, { 30991, 10, -4 }, { -28565, 10, -4 }, { -34857, 10, -4 } }, y { { 11206, 10, -4 }, { 20058, 10, -4 }, { -3461, 10, -4 }, { -3864, 10, -4 }, { -405, 10, -3 }, { 8116, 10, -4 }, { -15665, 10, -4 }, { -1643, 10, -4 }, { 8294, 10, -4 }, { -15486, 10, -4 }, { -3506, 10, -4 }, { 3605, 10, -4 }, { -13648, 10, -4 }, { 17355, 10, -4 }, { -25059, 10, -4 }, { -2073, 10, -4 }, { -9103, 10, -4 }, { -2475, 10, -3 }, { 1778, 10, -3 }, { 18328, 10, -4 }, { -12502, 10, -4 } }, z { { 9377, 10, -4 }, { -2254, 10, -4 }, { 5207, 10, -4 }, { -4645, 10, -4 }, { -8173, 10, -4 }, { -5096, 10, -4 }, { -891, 10, -4 }, { 3894, 10, -4 }, { -1794, 10, -4 }, { 2412, 10, -4 }, { 1961, 10, -4 }, { -15803, 10, -4 }, { -12813, 10, -4 }, { -802, 10, -3 }, { -483, 10, -4 }, { 942, 10, -4 }, { 11722, 10, -4 }, { 5324, 10, -4 }, { 2453, 10, -4 }, { 337, 10, -4 }, { 7543, 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 "0001434300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 225727, 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 { 25376, 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 { "10857977 72 18334860540731540803", "12932764 1 18202285788368149166", "14325111 11 18337111164014285438", "15310529 11 15123519068559459991", "16945 1 18335428984053849759", "20645464 45 18273495667562495254", "20871998 184 18270969071204048015", "21028194 46 18342741784540302422", "21040471 1 18190751838056412582", "23211744 41 18273216365543967422", "23552423 10 17536045697982395302", "2748010 2 18118695309513356423", "369184 2 18342734130776822550", "5084963 1 18340222803242870646", "53812653 166 18268149764365519593", "6333449 129 18410853218371680165" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 20877, 10, -2 }, { 439, 10, -2 }, { 162, 10, -2 }, { 81, 10, -2 }, { 156, 10, -2 }, { 17, 10, -2 }, { 0, 10, 0 }, { 59, 10, -2 }, { 104, 10, -2 }, { -66, 10, -2 }, { 2, 10, -2 }, { 36, 10, -2 }, { 5, 10, -2 }, { 45, 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 { 430959, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1201, 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 "2012.02.08" }, value ivec { 2, 7, 10, 11, 5, 8, 4, 1, 9, 6, 12, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.68", "10 -0.15", "11 0.08", "14 0.15", "15 0.15", "18 0.15", "19 0.4", "2 -0.53", "20 0.45", "21 0.45", "3 -0.53", "4 -0.14", "5 0.14", "6 -0.15", "7 -0.15", "8 0.28", "9 0.08" } }, { 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 { 2, 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 1 acceptor", "1 1 donor", "1 2 donor", "1 3 donor", "6 4 6 7 9 10 11 rings" } } }, count { heavy-atom 11, 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 18 } } }