PC-Compounds ::= { { id { id cid 5719 }, 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 }, element { o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20, 21, 22, 22, 22 }, aid2 { 17, 8, 11, 17, 4, 9, 14, 21, 14, 20, 23, 9, 10, 12, 10, 13, 16, 24, 18, 25, 26, 15, 27, 15, 28, 19, 29, 20, 30, 22, 31, 32, 33, 21, 23, 34, 35, 36, 37, 38 }, order { double, single, single, single, single, single, single, double, single, double, triple, single, double, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, 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, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38 }, conformers { { x { { -23117, 10, -4 }, { -36728, 10, -4 }, { 19691, 10, -4 }, { 18928, 10, -4 }, { 35533, 10, -4 }, { 64393, 10, -4 }, { -3753, 10, -4 }, { -26568, 10, -4 }, { 962, 10, -3 }, { -1391, 10, -3 }, { -50778, 10, -4 }, { -6264, 10, -4 }, { -29074, 10, -4 }, { 32377, 10, -4 }, { -18922, 10, -4 }, { 12315, 10, -4 }, { -34265, 10, -4 }, { -53582, 10, -4 }, { 39739, 10, -4 }, { 26068, 10, -4 }, { 30995, 10, -4 }, { -4596, 10, -3 }, { 53261, 10, -4 }, { -11776, 10, -4 }, { -57783, 10, -4 }, { -52939, 10, -4 }, { 1552, 10, -4 }, { -38537, 10, -4 }, { -20831, 10, -4 }, { 5344, 10, -4 }, { -6408, 10, -3 }, { -47428, 10, -4 }, { -51477, 10, -4 }, { 28161, 10, -4 }, { 32851, 10, -4 }, { -42242, 10, -4 }, { -51231, 10, -4 }, { -5277, 10, -3 } }, y { { 24669, 10, -4 }, { 5603, 10, -4 }, { -1876, 10, -4 }, { 4912, 10, -4 }, { -6351, 10, -4 }, { 14665, 10, -4 }, { -10991, 10, -4 }, { -3471, 10, -4 }, { -9358, 10, -4 }, { -1914, 10, -4 }, { 539, 10, -4 }, { -21626, 10, -4 }, { -14106, 10, -4 }, { -517, 10, -4 }, { -23183, 10, -4 }, { -15281, 10, -4 }, { 19399, 10, -4 }, { -478, 10, -3 }, { 7305, 10, -4 }, { -13189, 10, -4 }, { 10311, 10, -4 }, { 27897, 10, -4 }, { 11342, 10, -4 }, { 5913, 10, -4 }, { 8614, 10, -4 }, { -7128, 10, -4 }, { -28767, 10, -4 }, { -15563, 10, -4 }, { -31401, 10, -4 }, { -21284, 10, -4 }, { -7755, 10, -4 }, { -13595, 10, -4 }, { 2569, 10, -4 }, { -18092, 10, -4 }, { 16256, 10, -4 }, { 37678, 10, -4 }, { 23466, 10, -4 }, { 29562, 10, -4 } }, z { { -1697, 10, -4 }, { 117, 10, -3 }, { 1911, 10, -4 }, { 13705, 10, -4 }, { -15712, 10, -4 }, { 1742, 10, -4 }, { 1551, 10, -4 }, { 4187, 10, -4 }, { -4427, 10, -4 }, { -1464, 10, -4 }, { 323, 10, -4 }, { 10225, 10, -4 }, { 12859, 10, -4 }, { -3812, 10, -4 }, { 15878, 10, -4 }, { -16183, 10, -4 }, { -2044, 10, -4 }, { -13601, 10, -4 }, { 4789, 10, -4 }, { -21353, 10, -4 }, { 15296, 10, -4 }, { -6461, 10, -4 }, { 3117, 10, -4 }, { -8685, 10, -4 }, { 2593, 10, -4 }, { 7768, 10, -4 }, { 12703, 10, -4 }, { 17938, 10, -4 }, { 22719, 10, -4 }, { -21877, 10, -4 }, { -14469, 10, -4 }, { -15701, 10, -4 }, { -21415, 10, -4 }, { -31002, 10, -4 }, { 24132, 10, -4 }, { -9695, 10, -4 }, { -14908, 10, -4 }, { 1924, 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 "0000165700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 738373, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35651, 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 { "10366900 7 18272367606970630969", "10498660 4 18263643961974145573", "11640471 11 16805617970357366835", "11725454 13 18271232872268801707", "12107183 9 17825090538042341202", "12236239 1 16515683385690059866", "12403259 415 18339654342962407503", "12596602 18 16805605927311462096", "12670546 177 17703785925401995279", "13257819 101 18272930553299244836", "13402501 40 18342171180729040616", "13583140 156 18341333396166378130", "13911987 19 17345202284330056512", "13965767 371 17096925759206618301", "14178342 30 17894920662745346258", "14251764 38 18408887373128170853", "15537594 2 12391516386438828749", "15961568 22 18410011061200871652", "17349148 13 17894629266852766799", "19930381 70 17202466974662114953", "200 152 15913332394263968611", "20600515 1 18040445385935804829", "20645477 70 17417821599802373846", "21033648 29 18189349999897523529", "23402539 116 18335131051015791815", "235170 7 17632010858665619157", "23557571 272 18338804545165780323", "23559900 14 18188791465234254230", "26918003 58 12252179666958952301", "2838139 119 18341885325254654092", "341906 21 18113340807933973477", "3633792 109 17169244010942203123", "4325135 7 17346596417813254815", "495365 180 18130219355235057618", "5104073 3 18042974173123348689", "7808743 9 18260548935077765584", "7970288 3 11455589016243687181", "9849439 229 17825103702175989037", "9981440 41 18041000614081282067" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44255, 10, -2 }, { 1189, 10, -2 }, { 244, 10, -2 }, { 158, 10, -2 }, { 387, 10, -2 }, { 77, 10, -2 }, { -37, 10, -2 }, { 721, 10, -2 }, { -123, 10, -2 }, { -22, 10, -1 }, { 22, 10, -2 }, { 66, 10, -2 }, { -8, 10, -1 }, { 201, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 958688, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2392, 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, 47, 22, 16, 80, 48, 21, 13, 49, 41, 62, 3, 38, 20, 55, 71, 6, 85, 39, 73, 36, 64, 83, 9, 50, 33, 69, 11, 7, 52, 60, 23, 18, 58, 42, 17, 25, 81, 68, 51, 46, 8, 82, 5, 24, 26, 29, 34, 37, 59, 76, 72, 56, 14, 40, 10, 54, 44, 27, 2, 84, 19, 86, 15, 57, 75, 70, 4, 45, 12, 74, 28, 53, 63, 61, 43, 32, 79, 67, 65, 78, 87, 77, 66, 35, 30, 88, 31 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.57", "10 -0.15", "11 0.3", "12 -0.15", "13 -0.15", "14 -0.03", "15 -0.15", "16 -0.14", "17 0.57", "19 0.02", "2 -0.48", "20 0.38", "21 0.14", "22 0.06", "23 0.54", "24 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.6", "30 0.15", "34 0.06", "35 0.15", "4 -0.71", "5 -0.58", "6 -0.56", "7 0.03", "8 0.12", "9 -0.06" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 4, 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 { "7", "1 1 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "5 3 4 14 19 21 rings", "6 3 5 9 14 16 20 rings", "6 7 8 10 12 13 15 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 } } }