PC-Compounds ::= { { id { id cid 68297351 }, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, element { s, o, o, o, 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, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22, 23, 24, 24, 24, 25, 26, 26, 27, 27, 28, 29, 30, 30, 31, 31, 32, 33, 35, 35, 36, 36, 37, 37, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43 }, aid2 { 12, 20, 11, 15, 16, 17, 13, 39, 25, 40, 32, 41, 33, 42, 34, 43, 12, 21, 12, 14, 18, 13, 22, 14, 44, 16, 45, 46, 47, 48, 23, 25, 22, 49, 23, 26, 27, 21, 35, 36, 50, 51, 28, 30, 31, 29, 28, 52, 29, 53, 54, 55, 33, 56, 32, 57, 34, 34, 37, 58, 38, 59, 38, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, double, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 26, ltop 19, lbottom 52, right 28, rtop 24, rbottom 54, parity any, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, conformers { { x { { 73194, 10, -4 }, { 14198, 10, -4 }, { -4675, 10, -4 }, { 10274, 10, -4 }, { -21436, 10, -4 }, { -75383, 10, -4 }, { -31269, 10, -4 }, { -58726, 10, -4 }, { 56331, 10, -4 }, { 46194, 10, -4 }, { 24641, 10, -4 }, { 57353, 10, -4 }, { 22674, 10, -4 }, { 33451, 10, -4 }, { 15127, 10, -4 }, { 1189, 10, -4 }, { -1829, 10, -3 }, { 48162, 10, -4 }, { -37614, 10, -4 }, { 79567, 10, -4 }, { 68991, 10, -4 }, { 37385, 10, -4 }, { -23768, 10, -4 }, { -4261, 10, -3 }, { -2666, 10, -3 }, { -43319, 10, -4 }, { -45983, 10, -4 }, { -36889, 10, -4 }, { -40506, 10, -4 }, { -34189, 10, -4 }, { -56444, 10, -4 }, { -61856, 10, -4 }, { -39601, 10, -4 }, { -53435, 10, -4 }, { 92962, 10, -4 }, { 71953, 10, -4 }, { 95616, 10, -4 }, { 85264, 10, -4 }, { 9119, 10, -4 }, { -30685, 10, -4 }, { -81429, 10, -4 }, { -1726, 10, -3 }, { -61621, 10, -4 }, { 32418, 10, -4 }, { 19862, 10, -4 }, { 21169, 10, -4 }, { 1872, 10, -4 }, { -484, 10, -3 }, { 57746, 10, -4 }, { 39033, 10, -4 }, { -16901, 10, -4 }, { -53485, 10, -4 }, { -56799, 10, -4 }, { -26727, 10, -4 }, { -4761, 10, -3 }, { -2351, 10, -3 }, { -63332, 10, -4 }, { 101096, 10, -4 }, { 63942, 10, -4 }, { 105915, 10, -4 }, { 87521, 10, -4 }, { 1489, 10, -3 }, { 11603, 10, -4 }, { -1402, 10, -4 }, { -24806, 10, -4 }, { -36609, 10, -4 }, { -36942, 10, -4 }, { -92201, 10, -4 }, { -79695, 10, -4 }, { -77529, 10, -4 }, { -12157, 10, -4 }, { -13857, 10, -4 }, { -14414, 10, -4 }, { -69032, 10, -4 }, { -52501, 10, -4 }, { -65754, 10, -4 } }, y { { -2147, 10, -4 }, { -29719, 10, -4 }, { -39933, 10, -4 }, { -6384, 10, -4 }, { -62039, 10, -4 }, { 30158, 10, -4 }, { 48776, 10, -4 }, { 5217, 10, -3 }, { 16872, 10, -4 }, { -4515, 10, -4 }, { -21395, 10, -4 }, { 4216, 10, -4 }, { -9683, 10, -4 }, { -1244, 10, -4 }, { -43076, 10, -4 }, { -48191, 10, -4 }, { -3846, 10, -3 }, { -16227, 10, -4 }, { -24104, 10, -4 }, { 13268, 10, -4 }, { 22203, 10, -4 }, { -24666, 10, -4 }, { -25734, 10, -4 }, { 14259, 10, -4 }, { -49558, 10, -4 }, { -10832, 10, -4 }, { -35202, 10, -4 }, { 809, 10, -4 }, { -47929, 10, -4 }, { 25321, 10, -4 }, { 1593, 10, -3 }, { 28662, 10, -4 }, { 38053, 10, -4 }, { 39724, 10, -4 }, { 17174, 10, -4 }, { 35511, 10, -4 }, { 30401, 10, -4 }, { 39468, 10, -4 }, { 5757, 10, -4 }, { -7284, 10, -3 }, { 29282, 10, -4 }, { 46197, 10, -4 }, { 59667, 10, -4 }, { 7939, 10, -4 }, { -49378, 10, -4 }, { -43334, 10, -4 }, { -5848, 10, -3 }, { -47995, 10, -4 }, { -19212, 10, -4 }, { -33688, 10, -4 }, { -17391, 10, -4 }, { -10788, 10, -4 }, { -34117, 10, -4 }, { 823, 10, -4 }, { -5608, 10, -3 }, { 23457, 10, -4 }, { 7596, 10, -4 }, { 10149, 10, -4 }, { 42677, 10, -4 }, { 3363, 10, -3 }, { 49716, 10, -4 }, { 539, 10, -3 }, { 14483, 10, -4 }, { 6794, 10, -4 }, { -82001, 10, -4 }, { -7404, 10, -3 }, { -7189, 10, -3 }, { 30751, 10, -4 }, { 19402, 10, -4 }, { 37072, 10, -4 }, { 55829, 10, -4 }, { 3989, 10, -3 }, { 42157, 10, -4 }, { 54467, 10, -4 }, { 61423, 10, -4 }, { 69329, 10, -4 } }, z { { -309, 10, -3 }, { -12881, 10, -4 }, { 5118, 10, -4 }, { 1704, 10, -4 }, { 7439, 10, -4 }, { -1412, 10, -4 }, { -2406, 10, -4 }, { -368, 10, -3 }, { 1282, 10, -4 }, { -4823, 10, -4 }, { -10192, 10, -4 }, { -2046, 10, -4 }, { -2876, 10, -4 }, { -189, 10, -4 }, { -7963, 10, -4 }, { -487, 10, -3 }, { 4691, 10, -4 }, { -1214, 10, -3 }, { 2626, 10, -4 }, { 1273, 10, -4 }, { 3219, 10, -4 }, { -14823, 10, -4 }, { 3074, 10, -4 }, { 1604, 10, -4 }, { 5857, 10, -4 }, { 937, 10, -4 }, { 3794, 10, -4 }, { 3481, 10, -4 }, { 5408, 10, -4 }, { 466, 10, -4 }, { 966, 10, -4 }, { -807, 10, -4 }, { -1307, 10, -4 }, { -1944, 10, -4 }, { 2859, 10, -4 }, { 6883, 10, -4 }, { 6488, 10, -4 }, { 8479, 10, -4 }, { 9101, 10, -4 }, { 8554, 10, -4 }, { -14301, 10, -4 }, { -165, 10, -3 }, { 8097, 10, -4 }, { 5496, 10, -4 }, { -15567, 10, -4 }, { 1198, 10, -4 }, { -1197, 10, -4 }, { -1404, 10, -3 }, { -16276, 10, -4 }, { -20654, 10, -4 }, { 1975, 10, -4 }, { -2899, 10, -4 }, { 3481, 10, -4 }, { 7322, 10, -4 }, { 625, 10, -3 }, { 1007, 10, -4 }, { 203, 10, -3 }, { 1321, 10, -4 }, { 8464, 10, -4 }, { 7767, 10, -4 }, { 11299, 10, -4 }, { 18403, 10, -4 }, { 2965, 10, -4 }, { 11952, 10, -4 }, { 9751, 10, -4 }, { -58, 10, -3 }, { 17494, 10, -4 }, { -13138, 10, -4 }, { -18684, 10, -4 }, { -20928, 10, -4 }, { -2702, 10, -4 }, { -9934, 10, -4 }, { 8126, 10, -4 }, { 1425, 10, -3 }, { 13889, 10, -4 }, { 5076, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041222870000001A" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1892848, 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 { 66074, 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 { "10050765 1 18410575085750464018", "100830 39 18267304421019514946", "10675989 125 17907021673093193939", "11331860 1 18338797943785325816", "11411753 3 18199207190803715614", "11434127 23 18341044202827462447", "11621639 148 18265348364655099371", "12559415 180 18196655090728763568", "14415360 78 18336533946396103557", "15320295 198 18271528684801811000", "15400415 2 18264494979483820301", "16664035 7 17977947118021120143", "16758388 162 18118397355348992090", "19053607 189 18270386201191756026", "19304144 158 18272091664724355998", "19304152 47 18199187467833954822", "21136928 126 17401206672888962025", "21772524 286 18265616657997194332", "23569914 2 16591942003901149605", "3418910 222 17832720341079818054", "3525247 154 17988923392503972832", "3918712 181 18264765472493035461", "4403749 210 18270397312773537454", "5265222 85 18411418376460986073", "5776283 40 17977403637006687302", "6376802 90 18411426115643880426" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 8427, 10, -1 }, { 264, 10, -1 }, { 116, 10, -1 }, { 98, 10, -2 }, { 4782, 10, -2 }, { 673, 10, -2 }, { 17, 10, -2 }, { -4102, 10, -2 }, { -178, 10, -2 }, { -2289, 10, -2 }, { -195, 10, -2 }, { 19, 10, -2 }, { 34, 10, -2 }, { 5, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1819463, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4665, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 26, 65, 5, 48, 34, 92, 97, 50, 64, 37, 70, 81, 79, 104, 38, 29, 18, 84, 94, 30, 76, 32, 99, 78, 59, 27, 74, 98, 19, 101, 28, 107, 25, 66, 40, 71, 57, 35, 39, 108, 91, 103, 56, 42, 95, 62, 55, 86, 45, 72, 102, 51, 73, 23, 105, 82, 52, 54, 58, 93, 100, 22, 1, 63, 80, 41, 20, 67, 69, 85, 9, 46, 68, 60, 2, 10, 83, 36, 47, 96, 12, 44, 16, 17, 4, 61, 31, 77, 49, 24, 87, 89, 3, 53, 13, 75, 106, 15, 33, 88, 8, 11, 7, 90, 6, 14, 43, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "57", "1 -0.08", "10 0.05", "11 0.08", "12 0.33", "13 0.08", "14 -0.15", "15 0.28", "16 0.28", "17 0.08", "18 -0.15", "19 0.03", "2 -0.36", "20 0.04", "21 0.23", "22 -0.15", "23 -0.15", "24 0.03", "25 0.08", "26 -0.18", "27 -0.15", "28 -0.18", "29 -0.15", "3 -0.36", "30 -0.15", "31 -0.15", "32 0.08", "33 0.08", "34 0.08", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 0.28", "4 -0.36", "40 0.28", "41 0.28", "42 0.28", "43 0.28", "44 0.15", "49 0.15", "5 -0.36", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.36", "60 0.15", "61 0.15", "7 -0.36", "8 -0.36", "9 -0.57" } }, { 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 { 13, 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 { "13", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "5 1 9 12 20 21 rings", "6 10 11 13 14 18 22 rings", "6 17 19 23 25 27 29 rings", "6 20 21 35 36 37 38 rings", "6 24 30 31 32 33 34 rings" } } }, count { heavy-atom 43, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }