PC-Compounds ::= { { id { id cid 44246403 }, 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 }, element { s, o, o, o, n, n, n, n, 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, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 25, 25, 25, 26, 26, 26 }, aid2 { 17, 16, 22, 25, 24, 26, 9, 12, 13, 11, 12, 33, 11, 14, 17, 16, 17, 38, 10, 27, 28, 11, 16, 29, 30, 15, 31, 32, 18, 34, 35, 19, 36, 37, 20, 21, 39, 40, 41, 22, 42, 23, 43, 24, 24, 44, 45, 46, 47, 48, 49, 50 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { -1139, 10, -3 }, { 31673, 10, -4 }, { -40682, 10, -4 }, { -43129, 10, -4 }, { 31891, 10, -4 }, { 13285, 10, -4 }, { 1508, 10, -4 }, { 11459, 10, -4 }, { 34447, 10, -4 }, { 22509, 10, -4 }, { 1236, 10, -3 }, { 24622, 10, -4 }, { 44191, 10, -4 }, { -9066, 10, -4 }, { 41075, 10, -4 }, { 22492, 10, -4 }, { 817, 10, -4 }, { -18113, 10, -4 }, { 53771, 10, -4 }, { -25292, 10, -4 }, { -19348, 10, -4 }, { -33706, 10, -4 }, { -2776, 10, -3 }, { -3494, 10, -3 }, { -38853, 10, -4 }, { -43823, 10, -4 }, { 42858, 10, -4 }, { 37322, 10, -4 }, { 2083, 10, -3 }, { 31497, 10, -4 }, { 49939, 10, -4 }, { 50662, 10, -4 }, { 6739, 10, -4 }, { -4468, 10, -4 }, { -1527, 10, -3 }, { 35774, 10, -4 }, { 34571, 10, -4 }, { 11114, 10, -4 }, { 59145, 10, -4 }, { 60479, 10, -4 }, { 51336, 10, -4 }, { -241, 10, -2 }, { -13924, 10, -4 }, { -28242, 10, -4 }, { -45119, 10, -4 }, { -42351, 10, -4 }, { -28517, 10, -4 }, { -50775, 10, -4 }, { -34146, 10, -4 }, { -47962, 10, -4 } }, y { { -41246, 10, -4 }, { -29422, 10, -4 }, { -1018, 10, -4 }, { 24926, 10, -4 }, { 11185, 10, -4 }, { 4344, 10, -4 }, { -16994, 10, -4 }, { -33291, 10, -4 }, { -3199, 10, -4 }, { -12146, 10, -4 }, { -8322, 10, -4 }, { 13084, 10, -4 }, { 19004, 10, -4 }, { -11952, 10, -4 }, { 33587, 10, -4 }, { -25588, 10, -4 }, { -29803, 10, -4 }, { -2178, 10, -4 }, { 41926, 10, -4 }, { -6119, 10, -4 }, { 10839, 10, -4 }, { 2958, 10, -4 }, { 19916, 10, -4 }, { 15975, 10, -4 }, { -14491, 10, -4 }, { 38026, 10, -4 }, { -6521, 10, -4 }, { -4629, 10, -4 }, { 23344, 10, -4 }, { 11894, 10, -4 }, { 18169, 10, -4 }, { 15186, 10, -4 }, { 6999, 10, -4 }, { -7766, 10, -4 }, { -20124, 10, -4 }, { 34253, 10, -4 }, { 3803, 10, -3 }, { -4254, 10, -3 }, { 41781, 10, -4 }, { 38159, 10, -4 }, { 52332, 10, -4 }, { -16288, 10, -4 }, { 14039, 10, -4 }, { 29841, 10, -4 }, { -15905, 10, -4 }, { -21652, 10, -4 }, { -16381, 10, -4 }, { 43805, 10, -4 }, { 43137, 10, -4 }, { 37867, 10, -4 } }, z { { 5703, 10, -4 }, { -14606, 10, -4 }, { -17177, 10, -4 }, { -751, 10, -3 }, { -2379, 10, -4 }, { 12789, 10, -4 }, { 9529, 10, -4 }, { -4444, 10, -4 }, { -4316, 10, -4 }, { -1131, 10, -4 }, { 7031, 10, -4 }, { 10254, 10, -4 }, { -2857, 10, -4 }, { 18486, 10, -4 }, { -6128, 10, -4 }, { -7411, 10, -4 }, { 3745, 10, -4 }, { 11555, 10, -4 }, { -6897, 10, -4 }, { 262, 10, -4 }, { 16413, 10, -4 }, { -6171, 10, -4 }, { 9976, 10, -4 }, { -1315, 10, -4 }, { -21488, 10, -4 }, { -1912, 10, -4 }, { 1921, 10, -4 }, { -14803, 10, -4 }, { 10741, 10, -4 }, { 18735, 10, -4 }, { 6454, 10, -4 }, { -10866, 10, -4 }, { 20003, 10, -4 }, { 27525, 10, -4 }, { 22295, 10, -4 }, { -15707, 10, -4 }, { 1484, 10, -4 }, { -8641, 10, -4 }, { 264, 10, -3 }, { -14685, 10, -4 }, { -9264, 10, -4 }, { -3156, 10, -4 }, { 25267, 10, -4 }, { 1432, 10, -3 }, { -30357, 10, -4 }, { -13973, 10, -4 }, { -24588, 10, -4 }, { -8091, 10, -4 }, { -2389, 10, -4 }, { 8228, 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 "02A3258300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 897841, 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 { 60941, 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 { "105312 117 18263654025235306268", "10756046 5 18129653106952150055", "11477941 20 17332252399465945388", "12363563 72 14188421769908769203", "12788726 201 17684357743865267106", "12892183 10 11098441221150094951", "13103583 49 8141819329506622060", "13134695 92 17391054959517991778", "13383661 66 15837902791516834654", "13583140 156 17903652782988646891", "13947920 24 17978507864502421538", "14251764 38 18407755945687335272", "14713325 29 18048889781682815026", "15210252 30 17610359146747742804", "16988056 13 17830733154101461284", "17492 54 18047730875010162439", "17980427 23 17973974320347512722", "22393880 68 18059852844450502060", "22907989 373 18052544558032439618", "23522609 53 17844532111874050817", "23559900 14 17630027274921950347", "238 59 18339929194941766619", "2838139 119 18335138730749879716", "312425 83 18343022151151973573", "3380486 145 17831318442317114763", "340366 18 17841705210799470575", "4280585 95 17412758207128702726", "4409770 3 17908143531673304658", "474 4 18336263431853925097", "484985 159 10446559451264166721", "5372103 7 17388226139738405741", "633830 44 18189613852602176769", "7399639 24 18117582784018941243", "9981440 41 18337668732495108778" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50139, 10, -2 }, { 959, 10, -2 }, { 553, 10, -2 }, { 155, 10, -2 }, { 51, 10, -1 }, { 14, 10, -2 }, { -12, 10, -2 }, { 1222, 10, -2 }, { -441, 10, -2 }, { 154, 10, -2 }, { -95, 10, -2 }, { -123, 10, -2 }, { -36, 10, -2 }, { -18, 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 { 1044781, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 288, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 36, 52, 58, 55, 72, 92, 57, 30, 90, 94, 64, 51, 77, 67, 46, 28, 70, 93, 50, 73, 39, 71, 56, 76, 48, 59, 33, 74, 5, 79, 20, 53, 23, 31, 82, 45, 13, 47, 17, 44, 81, 37, 66, 25, 42, 86, 29, 27, 78, 40, 88, 26, 84, 9, 61, 38, 32, 34, 12, 54, 21, 87, 80, 15, 43, 85, 3, 91, 10, 62, 89, 63, 18, 69, 83, 6, 41, 24, 2, 19, 60, 75, 65, 49, 14, 35, 22, 4, 16, 11, 68, 8, 7 } } } } }, 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 -0.38", "10 -0.12", "11 0.21", "12 0.64", "13 0.27", "14 0.44", "16 0.62", "17 0.5", "18 -0.14", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.08", "23 -0.15", "24 0.08", "25 0.28", "26 0.28", "3 -0.36", "33 0.4", "38 0.37", "4 -0.36", "42 0.15", "43 0.15", "44 0.15", "5 -0.81", "6 -0.87", "7 -0.47", "8 -0.49", "9 0.41" } }, { 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 { 68, 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 { "12", "1 1 acceptor", "1 19 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 cation", "1 6 donor", "1 8 donor", "6 18 20 21 22 23 24 rings", "6 5 6 9 10 11 12 rings", "6 7 8 10 11 16 17 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 8 } } }