PC-Compounds ::= { { id { id cid 49790060 }, 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 }, element { cl, o, o, n, n, n, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 16, 17, 18, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26 }, aid2 { 24, 9, 13, 15, 15, 18, 35, 6, 17, 21, 19, 8, 9, 12, 11, 13, 10, 14, 15, 17, 19, 16, 27, 28, 16, 29, 30, 31, 20, 32, 33, 34, 22, 23, 36, 37, 38, 24, 39, 25, 40, 26, 26, 41, 42 }, order { single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, 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, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, conformers { { x { { -43655, 10, -4 }, { 1852, 10, -4 }, { -23588, 10, -4 }, { -21043, 10, -4 }, { 58736, 10, -4 }, { 55958, 10, -4 }, { 20046, 10, -4 }, { 24167, 10, -4 }, { 6251, 10, -4 }, { -1749, 10, -4 }, { 37716, 10, -4 }, { 26439, 10, -4 }, { 12773, 10, -4 }, { 4817, 10, -4 }, { -16108, 10, -4 }, { 18656, 10, -4 }, { 48146, 10, -4 }, { -35057, 10, -4 }, { 43103, 10, -4 }, { -41891, 10, -4 }, { 71994, 10, -4 }, { -39837, 10, -4 }, { -50297, 10, -4 }, { -46187, 10, -4 }, { -5665, 10, -3 }, { -54594, 10, -4 }, { 37178, 10, -4 }, { 10798, 10, -4 }, { -805, 10, -4 }, { 23482, 10, -4 }, { 48958, 10, -4 }, { -39913, 10, -4 }, { -35741, 10, -4 }, { 38273, 10, -4 }, { -14547, 10, -4 }, { 74186, 10, -4 }, { 79085, 10, -4 }, { 72403, 10, -4 }, { -33272, 10, -4 }, { -51977, 10, -4 }, { -63192, 10, -4 }, { -59609, 10, -4 } }, y { { 40109, 10, -4 }, { 3182, 10, -4 }, { -28339, 10, -4 }, { -10585, 10, -4 }, { 12554, 10, -4 }, { 22102, 10, -4 }, { -9354, 10, -4 }, { 4089, 10, -4 }, { -9381, 10, -4 }, { -20743, 10, -4 }, { 903, 10, -3 }, { -21485, 10, -4 }, { 11263, 10, -4 }, { -32695, 10, -4 }, { -20272, 10, -4 }, { -33086, 10, -4 }, { 446, 10, -3 }, { -9012, 10, -4 }, { 199, 10, -2 }, { 552, 10, -4 }, { 11662, 10, -4 }, { 14284, 10, -4 }, { -4298, 10, -4 }, { 23166, 10, -4 }, { 4583, 10, -4 }, { 18314, 10, -4 }, { -22136, 10, -4 }, { 21661, 10, -4 }, { -41961, 10, -4 }, { -42537, 10, -4 }, { -356, 10, -3 }, { -18836, 10, -4 }, { -5324, 10, -4 }, { 26349, 10, -4 }, { -43, 10, -2 }, { 21056, 10, -4 }, { 9981, 10, -4 }, { 335, 10, -3 }, { 18039, 10, -4 }, { -14971, 10, -4 }, { 806, 10, -4 }, { 25116, 10, -4 } }, z { { -543, 10, -4 }, { 4524, 10, -4 }, { -3373, 10, -4 }, { 11325, 10, -4 }, { -3835, 10, -4 }, { 5205, 10, -4 }, { -188, 10, -4 }, { 1787, 10, -4 }, { 1603, 10, -4 }, { 523, 10, -4 }, { 948, 10, -4 }, { -3287, 10, -4 }, { 461, 10, -3 }, { -2564, 10, -4 }, { 2478, 10, -4 }, { -4438, 10, -4 }, { -6734, 10, -4 }, { 14495, 10, -4 }, { 8089, 10, -4 }, { 5155, 10, -4 }, { -9469, 10, -4 }, { 6492, 10, -4 }, { -4865, 10, -4 }, { -2188, 10, -4 }, { -13544, 10, -4 }, { -12207, 10, -4 }, { -4694, 10, -4 }, { 6801, 10, -4 }, { -3518, 10, -4 }, { -6797, 10, -4 }, { -13943, 10, -4 }, { 14287, 10, -4 }, { 24793, 10, -4 }, { 153, 10, -2 }, { 15953, 10, -4 }, { -14606, 10, -4 }, { -1325, 10, -4 }, { -16551, 10, -4 }, { 14311, 10, -4 }, { -6034, 10, -4 }, { -21347, 10, -4 }, { -19045, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7BC6C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 503934, 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 { 407, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10928967 22 11671772759345709781", "11513181 2 18200313195962236933", "11796584 16 11239733936870048258", "12166972 35 12535351216603737922", "12422481 6 17385722500100675124", "12633257 1 15791739611251444311", "12769317 202 18272084994001653736", "14211702 104 10159162527155987628", "14251764 38 18193832653037904857", "14251764 75 18055359029360869729", "14347329 18 18410288103591718640", "14466204 15 18410570725619816824", "14790565 3 18337115691216290212", "14931854 50 18201429260631919621", "14950920 106 11602834458494551485", "15961568 22 18113898243387355253", "1601671 61 18260550043564209476", "17780758 139 11025793194021312149", "17980427 26 18115854218733773175", "18608769 82 18339082709281913907", "19053607 189 18265882584464709353", "21033648 144 18341059553589132179", "21033648 29 17023467414037051333", "21279426 13 18343313569806253198", "21859007 373 18340757222499360320", "22393880 68 17988354974682259519", "23559900 14 18124312709882551835", "2838139 119 18411413999155483848", "335352 9 18341898511542445638", "3388396 114 18268975537007683221", "4015057 19 16701743877340184560", "4058900 60 18259992552525050418", "445580 182 12685359735227579879", "5104073 3 18187370874656664531", "5372103 7 17387388205105121317", "53917941 68 18129653248559717118", "5486654 36 9222961395575541663", "59755656 215 18412833469579462188", "7288768 16 18113053827336989459", "7970288 3 9439138549818372004", "9981440 41 18259987076652537187" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51026, 10, -2 }, { 1534, 10, -2 }, { 403, 10, -2 }, { 103, 10, -2 }, { 594, 10, -2 }, { 5, 10, -1 }, { 1, 10, -2 }, { -1458, 10, -2 }, { 409, 10, -2 }, { -103, 10, -2 }, { 25, 10, -2 }, { -72, 10, -2 }, { -11, 10, -2 }, { 93, 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 { 1123091, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2773, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 89, 55, 83, 14, 38, 100, 46, 90, 47, 80, 16, 92, 66, 97, 84, 76, 9, 30, 56, 87, 52, 36, 70, 67, 68, 86, 98, 24, 2, 77, 26, 32, 94, 54, 78, 61, 10, 19, 5, 105, 75, 101, 93, 99, 57, 96, 88, 37, 17, 25, 63, 103, 3, 106, 45, 60, 64, 43, 50, 29, 48, 44, 72, 102, 12, 104, 51, 20, 95, 53, 22, 7, 71, 41, 79, 69, 59, 11, 65, 42, 31, 18, 62, 82, 85, 34, 27, 73, 23, 91, 13, 49, 28, 40, 39, 6, 74, 21, 4, 33, 81, 58, 8, 35, 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 { "34", "1 -0.18", "10 0.09", "12 -0.15", "13 -0.01", "14 -0.15", "15 0.54", "16 -0.15", "17 -0.3", "18 0.44", "19 0.14", "2 -0.28", "20 -0.14", "21 0.26", "22 -0.15", "23 -0.15", "24 0.18", "25 -0.15", "26 -0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "34 0.15", "35 0.37", "39 0.15", "4 -0.73", "40 0.15", "41 0.15", "42 0.15", "5 0.31", "6 -0.71", "9 0.14" } }, { 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 { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 6 acceptor", "5 2 7 8 9 13 rings", "5 5 6 11 17 19 rings", "6 20 22 23 24 25 26 rings", "6 7 9 10 12 14 16 rings" } } }, count { heavy-atom 26, 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 2 } } }