PC-Compounds ::= { { id { id cid 23287679 }, 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, 45, 46, 47, 48, 49, 50, 51 }, element { s, o, o, n, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 22, 22, 24, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 13, 21, 20, 27, 23, 8, 10, 11, 9, 12, 13, 13, 23, 21, 26, 9, 28, 29, 30, 31, 14, 32, 33, 15, 34, 35, 16, 17, 36, 37, 38, 39, 40, 41, 18, 42, 19, 43, 20, 44, 20, 45, 22, 23, 24, 25, 46, 26, 47, 48, 49, 50, 51 }, order { single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 14777, 10, -4 }, { -36775, 10, -4 }, { 35452, 10, -4 }, { -21256, 10, -4 }, { -5479, 10, -4 }, { 15365, 10, -4 }, { 38078, 10, -4 }, { -1468, 10, -3 }, { -12309, 10, -4 }, { -34091, 10, -4 }, { -23214, 10, -4 }, { -13442, 10, -4 }, { 8213, 10, -4 }, { -40747, 10, -4 }, { -10011, 10, -4 }, { -17525, 10, -4 }, { -17157, 10, -4 }, { -25369, 10, -4 }, { -25001, 10, -4 }, { -29108, 10, -4 }, { 31216, 10, -4 }, { 36728, 10, -4 }, { 29095, 10, -4 }, { 4994, 10, -3 }, { 57137, 10, -4 }, { 50798, 10, -4 }, { -40634, 10, -4 }, { -20655, 10, -4 }, { -486, 10, -3 }, { -21631, 10, -4 }, { -6635, 10, -4 }, { -32784, 10, -4 }, { -40906, 10, -4 }, { -27227, 10, -4 }, { -30225, 10, -4 }, { -49028, 10, -4 }, { -33792, 10, -4 }, { -45067, 10, -4 }, { -6341, 10, -4 }, { -2273, 10, -4 }, { -11364, 10, -4 }, { -14571, 10, -4 }, { -14026, 10, -4 }, { -28178, 10, -4 }, { -27886, 10, -4 }, { 54748, 10, -4 }, { 67377, 10, -4 }, { 5594, 10, -3 }, { -46958, 10, -4 }, { -4669, 10, -3 }, { -31941, 10, -4 } }, y { { -14538, 10, -4 }, { -43591, 10, -4 }, { 21353, 10, -4 }, { 33932, 10, -4 }, { 1639, 10, -4 }, { 12101, 10, -4 }, { -20245, 10, -4 }, { 21048, 10, -4 }, { 14378, 10, -4 }, { 32264, 10, -4 }, { 40568, 10, -4 }, { -9864, 10, -4 }, { 144, 10, -3 }, { 45686, 10, -4 }, { 42406, 10, -4 }, { -13222, 10, -4 }, { -17787, 10, -4 }, { -2457, 10, -3 }, { -29135, 10, -4 }, { -32527, 10, -4 }, { -10468, 10, -4 }, { 192, 10, -3 }, { 12367, 10, -4 }, { 436, 10, -3 }, { -5508, 10, -4 }, { -17538, 10, -4 }, { -46469, 10, -4 }, { 14616, 10, -4 }, { 22215, 10, -4 }, { 12156, 10, -4 }, { 20984, 10, -4 }, { 28054, 10, -4 }, { 25687, 10, -4 }, { 50654, 10, -4 }, { 35081, 10, -4 }, { 44407, 10, -4 }, { 52908, 10, -4 }, { 49994, 10, -4 }, { 33102, 10, -4 }, { 46553, 10, -4 }, { 49457, 10, -4 }, { -7216, 10, -4 }, { -15227, 10, -4 }, { -26641, 10, -4 }, { -3529, 10, -3 }, { 13895, 10, -4 }, { -382, 10, -3 }, { -25596, 10, -4 }, { -38549, 10, -4 }, { -55588, 10, -4 }, { -48583, 10, -4 } }, z { { -3922, 10, -4 }, { 992, 10, -4 }, { -14363, 10, -4 }, { 25, 10, -2 }, { -7225, 10, -4 }, { -8923, 10, -4 }, { 7518, 10, -4 }, { 4297, 10, -4 }, { -9191, 10, -4 }, { -4344, 10, -4 }, { 15404, 10, -4 }, { -5131, 10, -4 }, { -698, 10, -3 }, { -6874, 10, -4 }, { 22692, 10, -4 }, { 7753, 10, -4 }, { -15969, 10, -4 }, { 9815, 10, -4 }, { -13908, 10, -4 }, { -1017, 10, -4 }, { 1103, 10, -4 }, { -1754, 10, -4 }, { -891, 10, -3 }, { 2102, 10, -4 }, { 8725, 10, -4 }, { 11187, 10, -4 }, { 14423, 10, -4 }, { 1086, 10, -3 }, { 8993, 10, -4 }, { -14473, 10, -4 }, { -15874, 10, -4 }, { -14342, 10, -4 }, { 1196, 10, -4 }, { 13975, 10, -4 }, { 21818, 10, -4 }, { -1394, 10, -3 }, { -11287, 10, -4 }, { 221, 10, -3 }, { 27135, 10, -4 }, { 16139, 10, -4 }, { 30974, 10, -4 }, { 16312, 10, -4 }, { -26058, 10, -4 }, { 20084, 10, -4 }, { -22384, 10, -4 }, { 95, 10, -4 }, { 11849, 10, -4 }, { 16318, 10, -4 }, { 18577, 10, -4 }, { 14163, 10, -4 }, { 20742, 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 "0163577F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1029815, 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 { 40616, 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 { "10074138 170 18266441157782100235", "10090160 65 17908697333378495429", "11552529 35 18410848842179924282", "11578080 2 17702367628131707097", "12107183 9 17905032661402511394", "12160290 23 18270699583813214229", "12293681 160 17109627678735643148", "12553582 1 18054512679625538550", "12788726 201 18338807804692172679", "13004483 165 18339924947498588015", "13140716 1 18340768251083137359", "13540713 5 18113344120161003980", "13583140 156 17130968946438777394", "13692114 37 18122924031840405545", "13911987 19 12100980390412253456", "13955234 65 17040082503316727851", "13968360 50 17903344915338325397", "14178342 30 18410007694404855894", "14400156 413 17755569792450355077", "15475509 84 18338524135398591553", "15842332 3 18042140850647019820", "15878777 1 12738675105518859671", "17492 89 18334852849210946618", "1813 80 17840041954375133919", "19319366 153 17324932941926883086", "20197701 30 18050561846726457437", "21033648 29 17905866112591332160", "21033650 10 17058377968765417344", "21792964 463 17387998575259895925", "23366157 5 17115226426393238799", "23558518 356 18187367649083249440", "23598288 3 18412546522128724878", "25147074 1 18114188540622082452", "283562 15 18047486791940038388", "314194 84 17830173867460062111", "352729 6 18343026545014300069", "4409770 3 18409446973665873325", "4616759 239 18197754675886831912", "474 4 17764589820092465309", "5104073 3 18263626417644256098", "59554788 281 18054230925323018116", "59755656 520 18122052114033347140", "79837 15 18125446315150016833", "9981440 41 17487604243978564022" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52783, 10, -2 }, { 986, 10, -2 }, { 696, 10, -2 }, { 154, 10, -2 }, { 133, 10, -1 }, { 55, 10, -2 }, { 35, 10, -2 }, { -108, 10, -2 }, { 214, 10, -2 }, { -1444, 10, -2 }, { 259, 10, -2 }, { -6, 10, -1 }, { 47, 10, -2 }, { -49, 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 { 1106829, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3007, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 63, 46, 20, 64, 34, 62, 60, 29, 26, 66, 54, 56, 9, 4, 65, 10, 47, 40, 32, 53, 39, 45, 22, 50, 16, 35, 2, 38, 57, 31, 61, 3, 55, 14, 42, 52, 28, 33, 36, 43, 51, 30, 37, 18, 11, 27, 49, 48, 6, 8, 58, 24, 15, 59, 13, 41, 21, 44, 17, 12, 5, 7, 25, 19, 23 } } } } }, 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 -0.24", "10 0.27", "11 0.27", "12 0.1", "13 0.64", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.08", "21 0.41", "22 0.09", "23 0.69", "24 -0.15", "25 -0.15", "26 0.16", "27 0.28", "3 -0.57", "4 -0.81", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.52", "6 -0.66", "7 -0.62", "8 0.27", "9 0.37" } }, { 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 { 8, 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 cation", "1 6 donor", "1 7 acceptor", "6 1 6 13 21 22 23 rings", "6 12 16 17 18 19 20 rings", "6 7 21 22 24 25 26 rings" } } }, count { heavy-atom 27, 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 } } }