PC-Compounds ::= { { id { id cid 2402478 }, 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 }, element { cl, o, o, o, o, 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 }, charge { { aid 6, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 7, 8, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28 }, aid2 { 29, 17, 22, 14, 16, 22, 9, 9, 11, 16, 20, 27, 30, 18, 31, 32, 13, 14, 19, 21, 22, 15, 23, 24, 17, 33, 34, 30, 35, 36, 25, 37, 38, 39, 40, 26, 41, 27, 42, 28, 43, 26, 44, 45, 29, 29, 46 }, order { single, single, single, double, double, double, single, double, single, single, single, single, triple, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, 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 }, conformers { { x { { 28617, 10, -4 }, { -5437, 10, -4 }, { -31561, 10, -4 }, { 10725, 10, -4 }, { -12282, 10, -4 }, { 13484, 10, -4 }, { 5459, 10, -4 }, { 29892, 10, -4 }, { 7876, 10, -4 }, { 50523, 10, -4 }, { 36654, 10, -4 }, { -3305, 10, -3 }, { -27545, 10, -4 }, { -2617, 10, -3 }, { -12596, 10, -4 }, { 16128, 10, -4 }, { 7439, 10, -4 }, { 38018, 10, -4 }, { -45372, 10, -4 }, { 38673, 10, -4 }, { -34361, 10, -4 }, { -14451, 10, -4 }, { -8574, 10, -4 }, { -3921, 10, -4 }, { -52188, 10, -4 }, { -46684, 10, -4 }, { 4122, 10, -4 }, { 8775, 10, -4 }, { 12797, 10, -4 }, { 45009, 10, -4 }, { 31176, 10, -4 }, { 46527, 10, -4 }, { 11606, 10, -4 }, { 6834, 10, -4 }, { 43471, 10, -4 }, { 28123, 10, -4 }, { -4977, 10, -3 }, { 45375, 10, -4 }, { 33043, 10, -4 }, { 4455, 10, -3 }, { -30209, 10, -4 }, { -15292, 10, -4 }, { -685, 10, -3 }, { -61779, 10, -4 }, { -51995, 10, -4 }, { 15423, 10, -4 } }, y { { 30933, 10, -4 }, { -18752, 10, -4 }, { 19137, 10, -4 }, { -32859, 10, -4 }, { -11929, 10, -4 }, { 7051, 10, -4 }, { 26843, 10, -4 }, { -24951, 10, -4 }, { 17779, 10, -4 }, { 867, 10, -3 }, { -18205, 10, -4 }, { 1676, 10, -4 }, { -11139, 10, -4 }, { 12901, 10, -4 }, { 17349, 10, -4 }, { -26996, 10, -4 }, { -21738, 10, -4 }, { -3202, 10, -4 }, { 3945, 10, -4 }, { -29911, 10, -4 }, { -21686, 10, -4 }, { -13879, 10, -4 }, { 15609, 10, -4 }, { 23226, 10, -4 }, { -6603, 10, -4 }, { -19419, 10, -4 }, { 19743, 10, -4 }, { 2736, 10, -3 }, { 25619, 10, -4 }, { 3425, 10, -4 }, { -20126, 10, -4 }, { -22805, 10, -4 }, { -12596, 10, -4 }, { -295, 10, -2 }, { -1327, 10, -4 }, { 1263, 10, -4 }, { 13885, 10, -4 }, { -37438, 10, -4 }, { -34464, 10, -4 }, { -21593, 10, -4 }, { -31732, 10, -4 }, { 11142, 10, -4 }, { 24603, 10, -4 }, { -4836, 10, -4 }, { -27632, 10, -4 }, { 319, 10, -2 } }, z { { 64, 10, -2 }, { -1722, 10, -4 }, { -19747, 10, -4 }, { 13983, 10, -4 }, { -22617, 10, -4 }, { 27926, 10, -4 }, { 33001, 10, -4 }, { 3531, 10, -4 }, { 24693, 10, -4 }, { -25092, 10, -4 }, { -7521, 10, -4 }, { -4256, 10, -4 }, { -4317, 10, -4 }, { -10502, 10, -4 }, { -6173, 10, -4 }, { 4553, 10, -4 }, { -6677, 10, -4 }, { -5225, 10, -4 }, { 1877, 10, -4 }, { 14057, 10, -4 }, { 1754, 10, -4 }, { -10759, 10, -4 }, { 7068, 10, -4 }, { -15382, 10, -4 }, { 7946, 10, -4 }, { 7886, 10, -4 }, { 11102, 10, -4 }, { -11349, 10, -4 }, { 1893, 10, -4 }, { -16332, 10, -4 }, { -16816, 10, -4 }, { -8884, 10, -4 }, { -10941, 10, -4 }, { -14386, 10, -4 }, { 4098, 10, -4 }, { -3939, 10, -4 }, { 2022, 10, -4 }, { 9799, 10, -4 }, { 22244, 10, -4 }, { 18039, 10, -4 }, { 1756, 10, -4 }, { 14364, 10, -4 }, { -25756, 10, -4 }, { 12725, 10, -4 }, { 12608, 10, -4 }, { -18656, 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 "0024A8AE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 885626, 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 { 45757, 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 { "11112241 14 16771807004641107008", "11578080 2 17313375683302826831", "12156800 1 13497913933464378382", "12422481 6 18122874707992854232", "12788726 201 17773892916913598952", "133893 2 17981289525942025207", "1361 2 17896618356354671356", "13617811 41 17970348329010994189", "14114211 68 17970375739739995590", "14787075 74 18261684734989896039", "14955137 171 17846513538251334951", "17492 54 18042423455173488836", "20691752 17 18190165983079396534", "20715895 44 17250604370704032077", "23559900 14 17903913362069390879", "463206 1 18119526531940847664", "469060 322 18115043947482915956", "5265222 85 17833552671577957340", "6086070 43 17775850121427305297" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5691, 10, -1 }, { 878, 10, -2 }, { 438, 10, -2 }, { 229, 10, -2 }, { 177, 10, -2 }, { 59, 10, -2 }, { 109, 10, -2 }, { 369, 10, -2 }, { -182, 10, -2 }, { -295, 10, -2 }, { 121, 10, -2 }, { -151, 10, -2 }, { -136, 10, -2 }, { 19, 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 { 1198307, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3184, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 11, 22, 129, 32, 42, 122, 48, 73, 104, 84, 26, 110, 114, 92, 41, 50, 89, 44, 8, 49, 119, 35, 15, 24, 39, 76, 77, 31, 121, 128, 14, 115, 9, 83, 56, 107, 126, 57, 90, 29, 66, 85, 46, 38, 101, 120, 64, 70, 109, 5, 52, 10, 25, 93, 96, 45, 98, 17, 62, 65, 67, 102, 43, 69, 91, 4, 99, 82, 34, 79, 88, 18, 97, 21, 59, 117, 68, 2, 124, 80, 3, 58, 103, 28, 112, 81, 12, 36, 53, 55, 116, 78, 6, 111, 61, 71, 47, 75, 94, 86, 30, 19, 63, 74, 123, 125, 127, 72, 106, 20, 105, 118, 100, 51, 13, 23, 7, 60, 87, 95, 40, 27, 113, 33, 54, 16, 108, 37 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.18", "10 -0.56", "11 0.3", "12 0.09", "13 0.09", "14 0.4", "15 0.09", "16 0.57", "17 0.34", "18 0.2", "19 -0.15", "2 -0.43", "20 0.3", "21 -0.15", "22 0.63", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.13", "28 -0.15", "29 0.18", "3 -0.57", "30 0.36", "37 0.15", "4 -0.57", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.57", "6 -0.52", "7 -0.52", "8 -0.66", "9 0.91" } }, { 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 { 1, 10, 1 } }, { 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 { "9", "1 10 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "6 12 13 19 21 25 26 rings", "6 15 23 24 27 28 29 rings" } } }, count { heavy-atom 30, 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 } } }