PC-Compounds ::= { { id { id cid 5328833 }, 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 }, element { cl, o, o, n, n, n, n, 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, 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, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 32, 33, 33, 33, 34 }, aid2 { 30, 25, 32, 26, 33, 9, 10, 13, 11, 12, 14, 14, 17, 14, 19, 19, 27, 50, 11, 35, 36, 12, 37, 38, 39, 40, 41, 42, 15, 16, 20, 43, 21, 44, 18, 22, 19, 23, 24, 45, 24, 46, 25, 47, 26, 48, 49, 26, 28, 29, 30, 51, 31, 52, 34, 34, 53, 54, 55, 56, 57, 58, 59, 60 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, single, single, single, double, double, single, single, single, double, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 538, 10, -4 }, { 48054, 10, -4 }, { 61689, 10, -4 }, { -43043, 10, -4 }, { -14279, 10, -4 }, { 6408, 10, -4 }, { 5646, 10, -4 }, { 25487, 10, -4 }, { -35297, 10, -4 }, { -35725, 10, -4 }, { -21418, 10, -4 }, { -22201, 10, -4 }, { -56959, 10, -4 }, { -364, 10, -4 }, { -64324, 10, -4 }, { -64317, 10, -4 }, { 19848, 10, -4 }, { 26866, 10, -4 }, { 19107, 10, -4 }, { -78264, 10, -4 }, { -78257, 10, -4 }, { 2727, 10, -3 }, { 40919, 10, -4 }, { -85231, 10, -4 }, { 41247, 10, -4 }, { 48082, 10, -4 }, { 21829, 10, -4 }, { 13911, 10, -4 }, { 26074, 10, -4 }, { 10269, 10, -4 }, { 22436, 10, -4 }, { 51057, 10, -4 }, { 68409, 10, -4 }, { 14532, 10, -4 }, { -40344, 10, -4 }, { -34331, 10, -4 }, { -41389, 10, -4 }, { -34223, 10, -4 }, { -16014, 10, -4 }, { -22293, 10, -4 }, { -1708, 10, -3 }, { -23668, 10, -4 }, { -59229, 10, -4 }, { -59206, 10, -4 }, { -83699, 10, -4 }, { -83683, 10, -4 }, { 22085, 10, -4 }, { 46497, 10, -4 }, { -96085, 10, -4 }, { 33029, 10, -4 }, { 10638, 10, -4 }, { 32227, 10, -4 }, { 25753, 10, -4 }, { 41843, 10, -4 }, { 57333, 10, -4 }, { 56542, 10, -4 }, { 66003, 10, -4 }, { 79181, 10, -4 }, { 65693, 10, -4 }, { 11776, 10, -4 } }, y { { 51771, 10, -4 }, { -40734, 10, -4 }, { -17238, 10, -4 }, { -7645, 10, -4 }, { -6893, 10, -4 }, { -18101, 10, -4 }, { 5333, 10, -4 }, { 17549, 10, -4 }, { -19355, 10, -4 }, { 4454, 10, -4 }, { -19282, 10, -4 }, { 5108, 10, -4 }, { -8005, 10, -4 }, { -6524, 10, -4 }, { -16243, 10, -4 }, { -15, 10, -3 }, { -1782, 10, -3 }, { -6015, 10, -4 }, { 5264, 10, -4 }, { -16607, 10, -4 }, { -512, 10, -4 }, { -29317, 10, -4 }, { -584, 10, -3 }, { -874, 10, -3 }, { -29225, 10, -4 }, { -17474, 10, -4 }, { 3092, 10, -3 }, { 34339, 10, -4 }, { 40918, 10, -4 }, { 47627, 10, -4 }, { 54206, 10, -4 }, { -49147, 10, -4 }, { -14184, 10, -4 }, { 57561, 10, -4 }, { -28627, 10, -4 }, { -19405, 10, -4 }, { 13451, 10, -4 }, { 4548, 10, -4 }, { -28064, 10, -4 }, { -20289, 10, -4 }, { 14159, 10, -4 }, { 6076, 10, -4 }, { -2241, 10, -3 }, { 628, 10, -3 }, { -22992, 10, -4 }, { 559, 10, -3 }, { -3861, 10, -3 }, { 3229, 10, -4 }, { -9023, 10, -4 }, { 16515, 10, -4 }, { 26695, 10, -4 }, { 38454, 10, -4 }, { 61941, 10, -4 }, { -52585, 10, -4 }, { -43866, 10, -4 }, { -5786, 10, -3 }, { -21601, 10, -4 }, { -14444, 10, -4 }, { -4162, 10, -4 }, { 67958, 10, -4 } }, z { { -21375, 10, -4 }, { -5838, 10, -4 }, { 5, 10, -4 }, { 323, 10, -4 }, { 1039, 10, -4 }, { -1244, 10, -4 }, { 4316, 10, -4 }, { 7594, 10, -4 }, { 4423, 10, -4 }, { -3429, 10, -4 }, { -2043, 10, -4 }, { 372, 10, -3 }, { -6, 10, -4 }, { 1387, 10, -4 }, { 8829, 10, -4 }, { -919, 10, -3 }, { -921, 10, -4 }, { 2019, 10, -4 }, { 4554, 10, -4 }, { 8498, 10, -4 }, { -9519, 10, -4 }, { -3517, 10, -4 }, { 2326, 10, -4 }, { -675, 10, -4 }, { -323, 10, -3 }, { -307, 10, -4 }, { 5385, 10, -4 }, { -562, 10, -3 }, { 14191, 10, -4 }, { -7798, 10, -4 }, { 12011, 10, -4 }, { 528, 10, -3 }, { -12204, 10, -4 }, { 1017, 10, -4 }, { 1439, 10, -4 }, { 15351, 10, -4 }, { -726, 10, -4 }, { -14295, 10, -4 }, { 1685, 10, -4 }, { -12931, 10, -4 }, { 239, 10, -4 }, { 14547, 10, -4 }, { 162, 10, -2 }, { -16321, 10, -4 }, { 15401, 10, -4 }, { -1668, 10, -3 }, { -5835, 10, -4 }, { 4515, 10, -4 }, { -932, 10, -4 }, { 14329, 10, -4 }, { -12633, 10, -4 }, { 22809, 10, -4 }, { 18876, 10, -4 }, { 10086, 10, -4 }, { 12526, 10, -4 }, { 1599, 10, -4 }, { -19885, 10, -4 }, { -10343, 10, -4 }, { -15669, 10, -4 }, { -556, 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 "00514FC100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1529628, 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 { 50783, 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 { "10411042 1 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"20238998 120 18411699851057738740", "21049683 271 18409174320430987980", "21133410 127 17898278657605028325", "21133410 230 18339909464985895328", "23559900 14 18409725175767033739", "23576562 1 18269559510087124726", "24771293 8 17986654061213266882", "24771750 20 18117852220360362428", "249057 3 18342458166227906775", "3103668 31 17974286521874115317", "397830 11 17970634219894378515", "4066623 53 18334861593521463684", "4144715 1 18115310102986320425", "4408954 87 16906959704035480817", "4409770 3 17616533956662416928", "6609424 69 18263343880729961549", "6697151 62 18193531438481477863", "9962374 69 18341885342740796735", "9981440 41 17617936276173972840" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66493, 10, -2 }, { 1866, 10, -2 }, { 796, 10, -2 }, { 111, 10, -2 }, { 4031, 10, -2 }, { 1268, 10, -2 }, { 22, 10, -2 }, { -1956, 10, -2 }, { 129, 10, -2 }, { -1531, 10, -2 }, { 36, 10, -2 }, { -12, 10, -2 }, { 12, 10, -1 }, { 218, 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 { 1441135, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 364, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 64, 44, 88, 42, 89, 66, 18, 81, 74, 57, 49, 32, 59, 4, 35, 45, 61, 70, 77, 23, 7, 62, 53, 15, 75, 58, 73, 8, 33, 76, 83, 68, 71, 50, 87, 27, 52, 80, 28, 39, 46, 72, 25, 90, 47, 9, 51, 56, 78, 10, 36, 55, 63, 16, 24, 6, 82, 5, 84, 86, 14, 65, 54, 41, 37, 19, 17, 48, 12, 26, 40, 30, 13, 29, 38, 21, 11, 67, 91, 3, 22, 43, 60, 31, 85, 20, 69, 2, 34, 93, 79, 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 { "45", "1 -0.18", "10 0.37", "11 0.37", "12 0.37", "13 0.1", "14 0.72", "15 -0.15", "16 -0.15", "17 0.31", "19 0.41", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "26 0.08", "27 0.1", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.18", "31 -0.15", "32 0.28", "33 0.28", "34 -0.15", "4 -0.84", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.84", "50 0.4", "51 0.15", "52 0.15", "53 0.15", "6 -0.62", "60 0.15", "7 -0.62", "8 -0.6", "9 0.37" } }, { 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 { 72, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 8 donor", "4 5 6 7 14 cation", "6 13 15 16 20 21 24 rings", "6 17 18 22 23 25 26 rings", "6 27 28 29 30 31 34 rings", "6 4 5 9 10 11 12 rings", "6 6 7 14 17 18 19 rings" } } }, count { heavy-atom 34, 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 3 } } }