PC-Compounds ::= { { id { id cid 2230 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 }, element { o, o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 11, 11, 11 }, aid2 { 10, 11, 10, 4, 5, 9, 6, 12, 13, 7, 14, 15, 8, 16, 17, 8, 10, 18, 19, 20, 21, 22, 23, 24 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 19, 20, 21, 22, 23, 24 }, conformers { { x { { 21139, 10, -4 }, { 23883, 10, -4 }, { -19925, 10, -4 }, { -25257, 10, -4 }, { -5636, 10, -4 }, { -18084, 10, -4 }, { 2413, 10, -4 }, { -3205, 10, -4 }, { -27584, 10, -4 }, { 16988, 10, -4 }, { 35271, 10, -4 }, { -24165, 10, -4 }, { -35968, 10, -4 }, { -1643, 10, -4 }, { -4455, 10, -4 }, { -20323, 10, -4 }, { -21915, 10, -4 }, { 2743, 10, -4 }, { -2375, 10, -3 }, { -3807, 10, -3 }, { -27255, 10, -4 }, { 38837, 10, -4 }, { 37271, 10, -4 }, { 40468, 10, -4 } }, y { { -896, 10, -3 }, { 11647, 10, -4 }, { -6669, 10, -4 }, { 3879, 10, -4 }, { -9044, 10, -4 }, { 17206, 10, -4 }, { 3621, 10, -4 }, { 15713, 10, -4 }, { -19034, 10, -4 }, { 2848, 10, -4 }, { -11207, 10, -4 }, { 1091, 10, -4 }, { 5339, 10, -4 }, { -15449, 10, -4 }, { -14401, 10, -4 }, { 24138, 10, -4 }, { 21728, 10, -4 }, { 24794, 10, -4 }, { -26745, 10, -4 }, { -17394, 10, -4 }, { -22947, 10, -4 }, { -11306, 10, -4 }, { -20967, 10, -4 }, { -3526, 10, -4 } }, z { { 3784, 10, -4 }, { -6403, 10, -4 }, { -3798, 10, -4 }, { 4924, 10, -4 }, { -991, 10, -4 }, { 2279, 10, -4 }, { -371, 10, -4 }, { 965, 10, -4 }, { -2355, 10, -4 }, { -1476, 10, -4 }, { 3441, 10, -4 }, { 15495, 10, -4 }, { 3064, 10, -4 }, { -8955, 10, -4 }, { 8525, 10, -4 }, { 10467, 10, -4 }, { -6951, 10, -4 }, { 1196, 10, -4 }, { -9128, 10, -4 }, { -5075, 10, -4 }, { 7877, 10, -4 }, { -6903, 10, -4 }, { 794, 10, -3 }, { 925, 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 "000008B600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 18295, 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 { "11769659 78 18335414673312483634", "12932764 1 18410023138590294060", "13380535 76 18127408956496110207", "14128692 85 18408323280892036492", "14325111 11 18410295791783183088", "16945 1 18268718211950841877", "20871998 184 18131630080034560703", "21040471 1 18126572219294012089", "21501502 16 18411422829745615360", "22445834 79 18189053097034295562", "23402539 116 18129367216939184245", "23463225 33 18410013208520274294", "23552423 10 18260831513881682950", "2748010 2 18341045315297448061", "3248919 1 17560806498029461420", "369184 2 18412262822237790937", "75552 356 18341609261646215850", "8030462 33 18261683665521303636" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 20966, 10, -2 }, { 484, 10, -2 }, { 19, 10, -1 }, { 69, 10, -2 }, { 261, 10, -2 }, { 3, 10, -2 }, { -1, 10, -2 }, { 189, 10, -2 }, { -33, 10, -2 }, { -95, 10, -2 }, { 4, 10, -2 }, { 3, 10, -2 }, { -2, 10, -2 }, { -57, 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 { 41651, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1257, 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 "2010.05.05" }, value ivec { 1, 4, 6, 2, 3, 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 { "12", "1 -0.43", "10 0.71", "11 0.28", "18 0.15", "2 -0.57", "3 -0.81", "4 0.27", "5 0.41", "6 0.14", "7 -0.12", "8 -0.29", "9 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 { 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 { "3", "1 2 acceptor", "1 3 cation", "6 3 4 5 6 7 8 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 1 } } }