PC-Compounds ::= { { id { id cid 60190951 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 22, 22, 23, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 29, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 13, 45, 14, 18, 24, 33, 8, 10, 14, 11, 15, 18, 18, 22, 48, 9, 11, 34, 10, 12, 35, 13, 36, 37, 38, 16, 17, 39, 40, 15, 41, 42, 19, 43, 20, 44, 21, 46, 21, 47, 23, 24, 25, 26, 27, 28, 49, 29, 30, 50, 30, 51, 31, 32, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, order { single, single, double, double, single, single, 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, double, single, double, single, single, single, single, single, double, triple, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 11, bottom 9, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 10, bottom 12, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 9, bottom 13, below 36, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { 24468, 10, -4 }, { -18433, 10, -4 }, { -26616, 10, -4 }, { -7024, 10, -3 }, { -3639, 10, -4 }, { -22567, 10, -4 }, { -43762, 10, -4 }, { 351, 10, -4 }, { 13798, 10, -4 }, { 9777, 10, -4 }, { -9101, 10, -4 }, { 27062, 10, -4 }, { 10905, 10, -4 }, { -16014, 10, -4 }, { -27057, 10, -4 }, { 36351, 10, -4 }, { 29757, 10, -4 }, { -30769, 10, -4 }, { 48336, 10, -4 }, { 41742, 10, -4 }, { 51031, 10, -4 }, { -52274, 10, -4 }, { 6331, 10, -3 }, { -65345, 10, -4 }, { -47463, 10, -4 }, { 73634, 10, -4 }, { -73605, 10, -4 }, { -55724, 10, -4 }, { 86293, 10, -4 }, { -68794, 10, -4 }, { 97855, 10, -4 }, { 85249, 10, -4 }, { -68517, 10, -4 }, { 788, 10, -4 }, { 13471, 10, -4 }, { 1361, 10, -3 }, { -8995, 10, -4 }, { -6599, 10, -4 }, { 7807, 10, -4 }, { 4911, 10, -4 }, { -33005, 10, -4 }, { -33401, 10, -4 }, { 34379, 10, -4 }, { 22643, 10, -4 }, { 24895, 10, -4 }, { 55479, 10, -4 }, { 437, 10, -2 }, { -47657, 10, -4 }, { -37322, 10, -4 }, { -838, 10, -2 }, { -51964, 10, -4 }, { 8826, 10, -3 }, { -7522, 10, -3 }, { 107343, 10, -4 }, { 98783, 10, -4 }, { 96408, 10, -4 }, { 94535, 10, -4 }, { 77103, 10, -4 }, { 83267, 10, -4 }, { -72225, 10, -4 }, { -57949, 10, -4 }, { -74293, 10, -4 } }, y { { 44313, 10, -4 }, { 37865, 10, -4 }, { -14015, 10, -4 }, { 1387, 10, -4 }, { 21484, 10, -4 }, { 6762, 10, -4 }, { -3406, 10, -4 }, { 9478, 10, -4 }, { 16709, 10, -4 }, { 26485, 10, -4 }, { 7375, 10, -4 }, { 8883, 10, -4 }, { 41233, 10, -4 }, { 27096, 10, -4 }, { 18476, 10, -4 }, { 9327, 10, -4 }, { 1382, 10, -4 }, { -4434, 10, -4 }, { 2269, 10, -4 }, { -5675, 10, -4 }, { -5234, 10, -4 }, { -13948, 10, -4 }, { -1246, 10, -3 }, { -11334, 10, -4 }, { -2704, 10, -3 }, { -18534, 10, -4 }, { -21815, 10, -4 }, { -3752, 10, -3 }, { -25996, 10, -4 }, { -34908, 10, -4 }, { -16445, 10, -4 }, { -36624, 10, -4 }, { 8862, 10, -4 }, { 862, 10, -4 }, { 2193, 10, -3 }, { 23943, 10, -4 }, { 15698, 10, -4 }, { -1775, 10, -4 }, { 47243, 10, -4 }, { 44178, 10, -4 }, { 24722, 10, -4 }, { 15106, 10, -4 }, { 15136, 10, -4 }, { 917, 10, -4 }, { 53859, 10, -4 }, { 2716, 10, -4 }, { -11478, 10, -4 }, { 5912, 10, -4 }, { -29638, 10, -4 }, { -19858, 10, -4 }, { -4771, 10, -3 }, { -31032, 10, -4 }, { -43066, 10, -4 }, { -21884, 10, -4 }, { -8932, 10, -4 }, { -11106, 10, -4 }, { -42386, 10, -4 }, { -43638, 10, -4 }, { -32137, 10, -4 }, { 19004, 10, -4 }, { 9432, 10, -4 }, { 4353, 10, -4 } }, z { { 51, 10, -3 }, { 10967, 10, -4 }, { -1766, 10, -3 }, { 2326, 10, -4 }, { 459, 10, -3 }, { -821, 10, -3 }, { -6069, 10, -4 }, { -2478, 10, -4 }, { -4752, 10, -4 }, { 6475, 10, -4 }, { -14083, 10, -4 }, { -3585, 10, -4 }, { 3508, 10, -4 }, { 5564, 10, -4 }, { -405, 10, -4 }, { -13982, 10, -4 }, { 7862, 10, -4 }, { -11101, 10, -4 }, { -12931, 10, -4 }, { 8912, 10, -4 }, { -1485, 10, -4 }, { -1911, 10, -4 }, { -405, 10, -4 }, { 2198, 10, -4 }, { -1958, 10, -4 }, { 517, 10, -4 }, { 626, 10, -3 }, { 2105, 10, -4 }, { 1629, 10, -4 }, { 6215, 10, -4 }, { 4492, 10, -4 }, { 12541, 10, -4 }, { 14347, 10, -4 }, { 4308, 10, -4 }, { -14489, 10, -4 }, { 16433, 10, -4 }, { -2122, 10, -3 }, { -19523, 10, -4 }, { 12117, 10, -4 }, { -5179, 10, -4 }, { -7158, 10, -4 }, { 7853, 10, -4 }, { -22951, 10, -4 }, { 16058, 10, -4 }, { -1292, 10, -4 }, { -21118, 10, -4 }, { 17898, 10, -4 }, { -498, 10, -3 }, { -4748, 10, -4 }, { 9473, 10, -4 }, { 2139, 10, -4 }, { -7914, 10, -4 }, { 9394, 10, -4 }, { 5086, 10, -4 }, { -3432, 10, -4 }, { 13955, 10, -4 }, { 13267, 10, -4 }, { 10411, 10, -4 }, { 22344, 10, -4 }, { 12633, 10, -4 }, { 17139, 10, -4 }, { 22478, 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 "039670E700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1007042, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 56127, 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 { "10100884 174 18334011684387989354", "10190206 1 12468636101629826870", "10411042 1 18411418418962298200", "10429389 143 12607409850208640683", "11456790 92 17916043412020371987", "11672396 167 18341045333237752271", "117089 54 18340778044005270398", "12013929 27 18113056022213380510", "12107183 9 18341903983267685313", "12166972 35 18040155132520382940", "12422481 6 17131841992809476485", "12895837 130 9943513129244612978", "13248334 5 18049160265828451436", "13673619 4 18113333124190177485", "13690498 29 18040428859133771149", 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datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3546, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 14, 42, 44, 27, 37, 30, 50, 22, 56, 11, 48, 7, 31, 34, 9, 33, 21, 38, 39, 40, 8, 46, 15, 5, 17, 24, 16, 12, 43, 29, 53, 55, 36, 45, 49, 52, 4, 23, 10, 20, 26, 47, 19, 51, 6, 28, 54, 3, 41, 13, 18, 25, 35, 32, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "41", "1 -0.68", "10 0.22", "11 0.3", "12 -0.11", "13 0.28", "14 0.57", "15 0.36", "16 -0.15", "17 -0.15", "18 0.69", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.07", "22 0.12", "23 -0.07", "24 0.08", "25 -0.15", "26 -0.2", "27 -0.15", "28 -0.15", "29 0.2", "3 -0.57", "30 -0.15", "33 0.28", "4 -0.36", "43 0.15", "44 0.15", "45 0.4", "46 0.15", "47 0.15", "48 0.37", "49 0.15", "5 -0.51", "50 0.15", "51 0.15", "53 0.15", "6 -0.66", "7 -0.55", "8 0.22", "9 0.11" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "3 29 31 32 hydrophobe", "4 5 8 9 10 rings", "6 12 16 17 19 20 21 rings", "6 22 24 25 27 28 30 rings", "6 5 6 8 11 14 15 rings" } } }, count { heavy-atom 33, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }