PC-Compounds ::= { { id { id cid 65624 }, 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, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, element { o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 11, 3, 5, 11, 6, 8, 17, 18, 8, 24, 25, 7, 10, 9, 13, 26, 27, 11, 14, 12, 28, 29, 19, 20, 15, 30, 16, 31, 16, 32, 33, 34, 35, 36, 37, 38, 39, 21, 40, 22, 41, 23, 42, 23, 43, 44 }, order { double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, 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, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { -24191, 10, -4 }, { -152, 10, -2 }, { -5098, 10, -4 }, { -47768, 10, -4 }, { -26351, 10, -4 }, { 5321, 10, -4 }, { 6983, 10, -4 }, { -36633, 10, -4 }, { -331, 10, -3 }, { 16214, 10, -4 }, { -15138, 10, -4 }, { 26207, 10, -4 }, { 18271, 10, -4 }, { -2406, 10, -4 }, { 19171, 10, -4 }, { 8855, 10, -4 }, { -575, 10, -2 }, { -54235, 10, -4 }, { 21851, 10, -4 }, { 39824, 10, -4 }, { 3117, 10, -3 }, { 49144, 10, -4 }, { 44817, 10, -4 }, { -22553, 10, -4 }, { -30453, 10, -4 }, { -40092, 10, -4 }, { -318, 10, -2 }, { 20803, 10, -4 }, { 11638, 10, -4 }, { 26593, 10, -4 }, { -10327, 10, -4 }, { 27945, 10, -4 }, { 9588, 10, -4 }, { -65564, 10, -4 }, { -52773, 10, -4 }, { -6195, 10, -3 }, { -56806, 10, -4 }, { -48086, 10, -4 }, { -63511, 10, -4 }, { 11343, 10, -4 }, { 4333, 10, -3 }, { 27806, 10, -4 }, { 5977, 10, -3 }, { 52073, 10, -4 } }, y { { 17829, 10, -4 }, { -979, 10, -4 }, { -6935, 10, -4 }, { -18157, 10, -4 }, { -9753, 10, -4 }, { -3, 10, -4 }, { 14245, 10, -4 }, { -9199, 10, -4 }, { 20314, 10, -4 }, { -7088, 10, -4 }, { 12371, 10, -4 }, { -13088, 10, -4 }, { 21635, 10, -4 }, { 33831, 10, -4 }, { 35117, 10, -4 }, { 41205, 10, -4 }, { -17959, 10, -4 }, { -14477, 10, -4 }, { -20101, 10, -4 }, { -11633, 10, -4 }, { -25693, 10, -4 }, { -17226, 10, -4 }, { -24256, 10, -4 }, { -1994, 10, -3 }, { -6299, 10, -4 }, { 1126, 10, -4 }, { -1224, 10, -3 }, { -499, 10, -4 }, { -15215, 10, -4 }, { 17324, 10, -4 }, { 3878, 10, -3 }, { 40872, 10, -4 }, { 51696, 10, -4 }, { -25134, 10, -4 }, { -20978, 10, -4 }, { -8039, 10, -4 }, { -383, 10, -3 }, { -17096, 10, -4 }, { -2018, 10, -3 }, { -21681, 10, -4 }, { -6188, 10, -4 }, { -31221, 10, -4 }, { -16111, 10, -4 }, { -28625, 10, -4 } }, z { { 12808, 10, -4 }, { 2621, 10, -4 }, { -4339, 10, -4 }, { -2578, 10, -4 }, { 5776, 10, -4 }, { -767, 10, -3 }, { -4338, 10, -4 }, { -5449, 10, -4 }, { 2766, 10, -4 }, { -15373, 10, -4 }, { 6533, 10, -4 }, { -5998, 10, -4 }, { -8, 10, -1 }, { 6276, 10, -4 }, { -4499, 10, -4 }, { 2623, 10, -4 }, { -13516, 10, -4 }, { 10031, 10, -4 }, { 5217, 10, -4 }, { -8527, 10, -4 }, { 1396, 10, -3 }, { 216, 10, -4 }, { 11459, 10, -4 }, { 7246, 10, -4 }, { 15312, 10, -4 }, { -6905, 10, -4 }, { -14825, 10, -4 }, { -22794, 10, -4 }, { -21177, 10, -4 }, { -13447, 10, -4 }, { 11826, 10, -4 }, { -7312, 10, -4 }, { 5338, 10, -4 }, { -11635, 10, -4 }, { -2293, 10, -3 }, { -14912, 10, -4 }, { 10479, 10, -4 }, { 18696, 10, -4 }, { 11359, 10, -4 }, { 7382, 10, -4 }, { -17251, 10, -4 }, { 22683, 10, -4 }, { -1733, 10, -4 }, { 18257, 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 "0001005800000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 68139, 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 { 3047, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10411042 1 18411985741033866126", "1100329 8 18338242535989655337", "11265709 11 18411421683005152123", "11552529 35 17832700180719647650", "11578080 2 17821720607717769948", "12160290 23 17613745633617897869", "12553582 1 18265916686330296706", "12730499 353 17977390761416815647", "12788726 201 18047769108503017808", "13004483 165 18265880381072106898", "13083527 12 18343016717986532740", "13140716 1 18269841929961966496", "13540713 5 18199488665400429217", "13955234 65 18122908887221230393", "14081887 123 18123182403866011202", "14178342 30 17986122803006260463", "14787075 74 18261689129405363604", "15042514 8 18123194497929498381", "15927050 60 17763749089324246966", "16992727 255 17683225990118655325", "1813 80 18272651238089762159", "18222031 100 18343581836993819526", "18393751 57 18126819786448362218", "18681886 176 16413528937211763485", "19026451 147 18410008870819888514", "20369508 70 18335419110061478663", "20567600 70 18335700602123236530", "20600515 1 18056769719072711448", "20832881 197 18260829281015972339", "21304303 282 17327146885456274733", "2132832 1 18202285810217486745", "21421861 104 18269853032926732257", "21452121 199 18413387643997241480", "23366157 5 18191034588934283301", "23419403 2 17913737653166346369", "23559900 14 17750233767683499103", "25147074 1 18270420346519843105", "392239 28 18334859369202384832", "4058900 60 17831315151987082533", "5104073 3 18200329835225120011", "56616090 89 18201148888981431259", "59554788 191 18342455911817839445", "7471813 234 18342734139498574271", "8863177 126 17970644098003265315", "90316 7 18122069697872257552", "9841814 1 18339932600892828895" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 45252, 10, -2 }, { 975, 10, -2 }, { 462, 10, -2 }, { 126, 10, -2 }, { 1007, 10, -2 }, { 523, 10, -2 }, { 3, 10, -2 }, { -1257, 10, -2 }, { 8, 10, -2 }, { -257, 10, -2 }, { -92, 10, -2 }, { 5, 10, -2 }, { -45, 10, -2 }, { -166, 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 { 971714, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2509, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 30, 24, 31, 16, 26, 6, 39, 36, 34, 19, 9, 32, 3, 14, 18, 29, 8, 37, 40, 20, 23, 2, 17, 22, 27, 10, 13, 33, 1, 28, 12, 38, 11, 4, 25, 35, 21, 7, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.57", "10 0.2", "11 0.54", "12 -0.14", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.27", "18 0.27", "19 -0.15", "2 -0.3", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "3 -0.51", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.81", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 0.3", "6 0.3", "7 0.09", "8 0.27", "9 0.09" } }, { 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 { 5, 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 { "6", "1 1 acceptor", "1 3 acceptor", "1 4 cation", "6 12 19 20 21 22 23 rings", "6 2 3 6 7 9 11 rings", "6 7 9 13 14 15 16 rings" } } }, count { heavy-atom 23, 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 } } }