PC-Compounds ::= { { id { id cid 51120147 }, 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 }, element { s, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 15, 15, 16, 16, 18, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 25, 25, 26 }, aid2 { 17, 20, 8, 10, 11, 12, 24, 43, 24, 17, 21, 10, 11, 27, 28, 9, 12, 14, 15, 29, 30, 31, 32, 16, 14, 17, 18, 33, 19, 34, 19, 35, 24, 36, 37, 38, 21, 22, 23, 25, 39, 26, 40, 26, 41, 42 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { planar { left 13, ltop 17, lbottom 18, right 14, rtop 9, rbottom 33, parity same, type planar } }, 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 }, conformers { { x { { -22714, 10, -4 }, { 21204, 10, -4 }, { 37241, 10, -4 }, { -1618, 10, -3 }, { -3968, 10, -4 }, { -15441, 10, -4 }, { 34991, 10, -4 }, { 22204, 10, -4 }, { 15275, 10, -4 }, { 20918, 10, -4 }, { 43964, 10, -4 }, { 2952, 10, -3 }, { -5186, 10, -4 }, { 7799, 10, -4 }, { 15151, 10, -4 }, { 29133, 10, -4 }, { -13877, 10, -4 }, { -11459, 10, -4 }, { 2199, 10, -3 }, { -29399, 10, -4 }, { -24316, 10, -4 }, { -38485, 10, -4 }, { -28493, 10, -4 }, { -9879, 10, -4 }, { -42455, 10, -4 }, { -37537, 10, -4 }, { 39569, 10, -4 }, { 34328, 10, -4 }, { 14824, 10, -4 }, { 15848, 10, -4 }, { 47782, 10, -4 }, { 52772, 10, -4 }, { 13702, 10, -4 }, { 9728, 10, -4 }, { 34579, 10, -4 }, { -6683, 10, -4 }, { -22133, 10, -4 }, { 21844, 10, -4 }, { -42367, 10, -4 }, { -24709, 10, -4 }, { -49481, 10, -4 }, { -40737, 10, -4 }, { -15305, 10, -4 } }, y { { -1865, 10, -4 }, { 6779, 10, -4 }, { -18429, 10, -4 }, { 49966, 10, -4 }, { 33225, 10, -4 }, { 2037, 10, -4 }, { -3431, 10, -4 }, { -1254, 10, -4 }, { 3323, 10, -4 }, { -377, 10, -4 }, { -8603, 10, -4 }, { -13187, 10, -4 }, { 17572, 10, -4 }, { 15854, 10, -4 }, { -419, 10, -3 }, { -20801, 10, -4 }, { 6336, 10, -4 }, { 31321, 10, -4 }, { -16304, 10, -4 }, { -12252, 10, -4 }, { -8624, 10, -4 }, { -22849, 10, -4 }, { -15874, 10, -4 }, { 3792, 10, -3 }, { -29859, 10, -4 }, { -26434, 10, -4 }, { 5582, 10, -4 }, { -10815, 10, -4 }, { -9479, 10, -4 }, { 5976, 10, -4 }, { -438, 10, -4 }, { -134, 10, -2 }, { 24555, 10, -4 }, { -777, 10, -4 }, { -3019, 10, -3 }, { 37778, 10, -4 }, { 30715, 10, -4 }, { -22204, 10, -4 }, { -25579, 10, -4 }, { -13284, 10, -4 }, { -38096, 10, -4 }, { -32001, 10, -4 }, { 54275, 10, -4 } }, z { { -1776, 10, -3 }, { 8931, 10, -4 }, { 7159, 10, -4 }, { 4345, 10, -4 }, { 13602, 10, -4 }, { 6675, 10, -4 }, { 26172, 10, -4 }, { -2148, 10, -4 }, { -13415, 10, -4 }, { 21281, 10, -4 }, { 15035, 10, -4 }, { -29, 10, -2 }, { -977, 10, -3 }, { -13242, 10, -4 }, { -25164, 10, -4 }, { -14638, 10, -4 }, { -5628, 10, -4 }, { -9585, 10, -4 }, { -2574, 10, -3 }, { -5731, 10, -4 }, { 6779, 10, -4 }, { -7254, 10, -4 }, { 1815, 10, -3 }, { 3977, 10, -4 }, { 416, 10, -3 }, { 16707, 10, -4 }, { 30409, 10, -4 }, { 34245, 10, -4 }, { 20431, 10, -4 }, { 28631, 10, -4 }, { 8756, 10, -4 }, { 1945, 10, -3 }, { -16061, 10, -4 }, { -33951, 10, -4 }, { -15272, 10, -4 }, { -1705, 10, -3 }, { -11999, 10, -4 }, { -34856, 10, -4 }, { -17018, 10, -4 }, { 27998, 10, -4 }, { 3202, 10, -4 }, { 25472, 10, -4 }, { 13114, 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 "030C081300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 830814, 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 { 50892, 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 { "11578080 2 17774176590961051112", "12156800 1 13855282910271603083", "12160290 23 18117847599091628565", "12363563 72 18261387896914998467", "12549972 3 17628068997758430154", "12553582 1 18267605648181574615", "12633257 1 17203606003989068934", "12788726 201 18262814981619666509", "13583140 156 16630533907909514691", "13681431 1 18192440881543983541", "13692114 37 17906743497411567801", "14468879 13 17269995503916246248", "14848160 33 18117000094580573135", "151778 21 10231219051303401351", "16752209 62 17971196928649259261", "1813 80 18340780346217899995", "20600515 1 18189036668869096157", "21033648 29 17417270761841304779", "21452121 199 18115024224639651924", "2255824 54 17550409752775270765", "23419403 2 17104474125521950005", "23557571 272 18339071601541255871", "23559900 14 16735496741330220991", "3380486 145 18057860602411214653", "35225 105 18051431573150532241", "394222 165 17264410328602380511", "463206 1 17896032307798528995", "59554788 281 17902778679286321733", "81228 2 18267585706643222413", "9841814 1 18192723469106867803", "9981440 41 16982886621235157768" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51046, 10, -2 }, { 727, 10, -2 }, { 44, 10, -1 }, { 256, 10, -2 }, { 118, 10, -2 }, { 66, 10, -1 }, { 3, 10, -2 }, { -843, 10, -2 }, { -28, 10, -1 }, { 328, 10, -2 }, { -93, 10, -2 }, { -188, 10, -2 }, { -91, 10, -2 }, { 8, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1108431, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2788, 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, 64, 37, 51, 38, 39, 55, 14, 50, 49, 25, 15, 31, 29, 16, 11, 27, 30, 36, 19, 66, 54, 41, 52, 46, 61, 57, 59, 56, 60, 26, 34, 45, 53, 35, 40, 18, 32, 68, 24, 42, 13, 44, 3, 21, 67, 20, 12, 23, 33, 10, 9, 62, 63, 43, 65, 28, 7, 47, 8, 48, 58, 22, 17, 2, 4, 5, 6 } } } } }, 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 -0.08", "10 0.28", "11 0.28", "12 0.08", "13 -0.09", "14 -0.18", "15 -0.15", "16 -0.15", "17 0.33", "18 0.2", "19 -0.15", "2 -0.36", "20 0.04", "21 0.23", "22 -0.15", "23 -0.15", "24 0.66", "25 -0.15", "26 -0.15", "3 -0.36", "33 0.15", "34 0.15", "35 0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.5", "5 -0.57", "6 -0.57", "8 0.08", "9 0.03" } }, { 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 4 5 24 anion", "5 1 6 17 20 21 rings", "6 20 21 22 23 25 26 rings", "6 8 9 12 15 16 19 rings", "7 2 3 7 8 10 11 12 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }