PC-Compounds ::= { { id { id cid 52085428 }, 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, s, o, o, o, n, n, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 11, 12, 12, 15, 22, 19, 20, 18, 8, 10, 12, 9, 18, 34, 9, 11, 29, 30, 13, 14, 31, 16, 32, 17, 33, 16, 17, 35, 36, 19, 37, 38, 23, 24, 25, 26, 27, 28, 39, 40, 25, 41, 26, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, 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 { { 58418, 10, -4 }, { 49115, 10, -4 }, { -8091, 10, -4 }, { -20589, 10, -4 }, { 2028, 10, -4 }, { 3613, 10, -3 }, { 15442, 10, -4 }, { 38184, 10, -4 }, { 28222, 10, -4 }, { 24798, 10, -4 }, { 49394, 10, -4 }, { 46528, 10, -4 }, { 22262, 10, -4 }, { 16281, 10, -4 }, { 2695, 10, -4 }, { 11211, 10, -4 }, { 5229, 10, -4 }, { 3357, 10, -4 }, { -8411, 10, -4 }, { -31489, 10, -4 }, { -53611, 10, -4 }, { -195, 10, -2 }, { -3254, 10, -3 }, { -41498, 10, -4 }, { -43601, 10, -4 }, { -52559, 10, -4 }, { -65438, 10, -4 }, { -31968, 10, -4 }, { 2725, 10, -3 }, { 31165, 10, -4 }, { 52539, 10, -4 }, { 28891, 10, -4 }, { 18006, 10, -4 }, { 15361, 10, -4 }, { 9304, 10, -4 }, { -1018, 10, -4 }, { -7655, 10, -4 }, { -7481, 10, -4 }, { -1862, 10, -3 }, { -20546, 10, -4 }, { -25093, 10, -4 }, { -40721, 10, -4 }, { -44328, 10, -4 }, { -60279, 10, -4 }, { -67667, 10, -4 }, { -74391, 10, -4 }, { -63545, 10, -4 }, { -40925, 10, -4 }, { -32908, 10, -4 }, { -31479, 10, -4 } }, y { { 8149, 10, -4 }, { -20087, 10, -4 }, { -31397, 10, -4 }, { 21147, 10, -4 }, { 20654, 10, -4 }, { -205, 10, -4 }, { 20516, 10, -4 }, { 12911, 10, -4 }, { 20325, 10, -4 }, { -8199, 10, -4 }, { 1861, 10, -3 }, { -4935, 10, -4 }, { -11231, 10, -4 }, { -12961, 10, -4 }, { -23792, 10, -4 }, { -19027, 10, -4 }, { -20759, 10, -4 }, { 20666, 10, -4 }, { 20862, 10, -4 }, { 15245, 10, -4 }, { 329, 10, -3 }, { -30566, 10, -4 }, { 14969, 10, -4 }, { 9546, 10, -4 }, { 8992, 10, -4 }, { 3569, 10, -4 }, { -3099, 10, -4 }, { -33195, 10, -4 }, { 15963, 10, -4 }, { 30793, 10, -4 }, { 28746, 10, -4 }, { -7772, 10, -4 }, { -10567, 10, -4 }, { 21205, 10, -4 }, { -21385, 10, -4 }, { -24449, 10, -4 }, { 29803, 10, -4 }, { 11835, 10, -4 }, { -38063, 10, -4 }, { -20591, 10, -4 }, { 1952, 10, -3 }, { 9722, 10, -4 }, { 887, 10, -3 }, { -863, 10, -4 }, { 1539, 10, -4 }, { -2004, 10, -4 }, { -13762, 10, -4 }, { -32716, 10, -4 }, { -25849, 10, -4 }, { -43063, 10, -4 } }, z { { -1371, 10, -3 }, { -18263, 10, -4 }, { 10356, 10, -4 }, { 722, 10, -3 }, { 21812, 10, -4 }, { -3285, 10, -4 }, { 2816, 10, -4 }, { 1226, 10, -4 }, { 9546, 10, -4 }, { 206, 10, -4 }, { -3401, 10, -4 }, { -11634, 10, -4 }, { 13584, 10, -4 }, { -976, 10, -3 }, { 7026, 10, -4 }, { 16993, 10, -4 }, { -6351, 10, -4 }, { 9604, 10, -4 }, { 85, 10, -4 }, { 1267, 10, -4 }, { -10812, 10, -4 }, { 1827, 10, -4 }, { -12639, 10, -4 }, { 9134, 10, -4 }, { -18678, 10, -4 }, { 3094, 10, -4 }, { -17263, 10, -4 }, { 10001, 10, -4 }, { 19532, 10, -4 }, { 10924, 10, -4 }, { -1326, 10, -4 }, { 2147, 10, -3 }, { -20222, 10, -4 }, { -7327, 10, -4 }, { 27427, 10, -4 }, { -1443, 10, -3 }, { -6209, 10, -4 }, { -6101, 10, -4 }, { -6112, 10, -4 }, { -263, 10, -3 }, { -19102, 10, -4 }, { 1997, 10, -3 }, { -29521, 10, -4 }, { 933, 10, -3 }, { -26932, 10, -4 }, { -11048, 10, -4 }, { -18848, 10, -4 }, { 3742, 10, -4 }, { 18069, 10, -4 }, { 14721, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "031AC2B400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 94321, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 40605, 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 { "108634 29 18341338850779702870", "11285246 1 16979304296082435038", "11961588 58 18113902684578373092", "12597179 24 17770760610387275992", "13402501 40 18338801225398439107", "14251757 17 18341620342835893522", "14787075 74 18343301448754305517", "14931854 50 18411974746407803021", "16067689 68 15552490128797060150", "173720 79 18113890568707649192", "17492 54 18335136479822467665", "17909252 39 17346033351785121974", "20028762 73 17988079972638255814", "20775438 99 17843936338487498870", "21360443 126 18115018727577177479", "22393880 68 18266737970140402340", "24941158 1 16269661160504993579", "3052486 1 18042122227119879322", "404807 78 17604437426635099555", "437795 51 18411423912931630587", "463206 1 18268981142071210253", "469060 322 16805881913499557047", "484989 97 18337399338892577642", "508706 21 18190173675919958187", "6669772 16 18410565211382643864" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55636, 10, -2 }, { 1315, 10, -2 }, { 373, 10, -2 }, { 179, 10, -2 }, { 556, 10, -2 }, { 221, 10, -2 }, { -16, 10, -2 }, { -284, 10, -2 }, { -823, 10, -2 }, { 4, 10, -1 }, { 131, 10, -2 }, { 23, 10, -2 }, { 13, 10, -2 }, { 126, 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 { 11553, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3178, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 15, 136, 45, 51, 63, 33, 121, 18, 56, 29, 25, 113, 24, 40, 74, 31, 62, 94, 108, 66, 99, 91, 27, 17, 89, 4, 95, 86, 124, 50, 11, 32, 115, 83, 71, 132, 82, 102, 35, 46, 20, 22, 5, 44, 52, 75, 19, 16, 127, 139, 65, 64, 118, 47, 88, 58, 90, 41, 28, 114, 109, 26, 122, 21, 123, 133, 7, 130, 104, 10, 117, 97, 137, 81, 134, 105, 55, 96, 68, 57, 30, 42, 101, 70, 36, 84, 93, 49, 14, 106, 69, 76, 110, 61, 9, 98, 60, 80, 39, 73, 8, 120, 3, 116, 128, 138, 59, 54, 78, 37, 100, 119, 77, 107, 67, 43, 103, 2, 125, 85, 87, 112, 131, 79, 111, 126, 34, 13, 72, 129, 48, 12, 23, 135, 53, 38, 92 } } } } }, 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 -0.24", "10 0.12", "11 -0.05", "12 0.58", "13 -0.15", "14 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "18 0.57", "19 0.34", "2 -0.38", "20 0.08", "21 -0.14", "22 0.28", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.14", "3 -0.36", "31 0.15", "32 0.15", "33 0.15", "34 0.37", "35 0.15", "36 0.15", "4 -0.36", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.57", "6 -0.29", "7 -0.73", "8 -0.03", "9 0.44" } }, { 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 { 9, 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 acceptor", "1 5 acceptor", "1 7 donor", "5 1 6 8 11 12 rings", "6 10 13 14 15 16 17 rings", "6 20 21 23 24 25 26 rings" } } }, count { heavy-atom 28, 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 } } }