PC-Compounds ::= { { id { id cid 12101 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { 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, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9 }, aid2 { 7, 19, 3, 4, 5, 6, 10, 11, 7, 12, 8, 13, 14, 15, 16, 9, 9, 17, 18 }, order { single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -2432, 10, -3 }, { 8463, 10, -4 }, { 22633, 10, -4 }, { -1421, 10, -4 }, { 5093, 10, -4 }, { 30427, 10, -4 }, { -14675, 10, -4 }, { -8159, 10, -4 }, { -18042, 10, -4 }, { 22965, 10, -4 }, { 27673, 10, -4 }, { 1141, 10, -4 }, { 12704, 10, -4 }, { 30684, 10, -4 }, { 40744, 10, -4 }, { 25912, 10, -4 }, { -10781, 10, -4 }, { -2833, 10, -3 }, { -32882, 10, -4 } }, y { { 15277, 10, -4 }, { -517, 10, -4 }, { 3334, 10, -4 }, { 9303, 10, -4 }, { -13939, 10, -4 }, { 6108, 10, -4 }, { 5699, 10, -4 }, { -17542, 10, -4 }, { -7723, 10, -4 }, { 12211, 10, -4 }, { -4596, 10, -4 }, { 19785, 10, -4 }, { -21682, 10, -4 }, { -2727, 10, -4 }, { 8888, 10, -4 }, { 14309, 10, -4 }, { -27992, 10, -4 }, { -10662, 10, -4 }, { 11009, 10, -4 } }, z { { -896, 10, -4 }, { 2892, 10, -4 }, { 5489, 10, -4 }, { 2212, 10, -4 }, { 1135, 10, -4 }, { -7323, 10, -4 }, { -225, 10, -4 }, { -1301, 10, -4 }, { -1982, 10, -4 }, { 11931, 10, -4 }, { 11156, 10, -4 }, { 3551, 10, -4 }, { 1623, 10, -4 }, { -13791, 10, -4 }, { -4948, 10, -4 }, { -13006, 10, -4 }, { -2674, 10, -4 }, { -3889, 10, -4 }, { -2647, 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 "00002F4500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 17522, 10, -3 } }, { 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 { "11206711 2 18339631347760200709", "12716758 59 18342740732357736922", "14325111 11 18410292506243861024", "16714656 1 18339363088176449702", "16945 1 18339354296315175819", "20645464 45 17845641672853744024", "20653085 51 18261128378032339236", "21040471 1 18339916035061257546", "23235685 24 18411415085882611921", "23552423 10 18334009458945485186", "2748010 2 18339924805548240127", "29004967 10 16056606503463295226", "369184 2 18201716310043117882", "5084963 1 18058733631628313130" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 17935, 10, -2 }, { 355, 10, -2 }, { 162, 10, -2 }, { 73, 10, -2 }, { 199, 10, -2 }, { 28, 10, -2 }, { 2, 10, -2 }, { -114, 10, -2 }, { 59, 10, -2 }, { -91, 10, -2 }, { 4, 10, -2 }, { 28, 10, -2 }, { -2, 10, -2 }, { -1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 36647, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1047, 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, 3, 4 } } } } }, 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 -0.53", "12 0.15", "13 0.15", "17 0.15", "18 0.15", "19 0.45", "2 -0.14", "3 0.14", "4 -0.15", "5 -0.15", "7 0.08", "8 -0.15", "9 -0.15" } }, { 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 { 1, 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 { "3", "1 1 donor", "1 6 hydrophobe", "6 2 4 5 7 8 9 rings" } } }, count { heavy-atom 9, 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 9 } } }