PC-Compounds ::= { { id { id cid 67434241 }, 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 }, element { s, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 23, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 34 }, aid2 { 21, 26, 17, 25, 7, 9, 13, 16, 17, 55, 19, 23, 25, 8, 12, 35, 10, 36, 37, 11, 38, 39, 11, 40, 41, 42, 43, 15, 44, 45, 14, 46, 47, 16, 48, 49, 50, 51, 52, 53, 54, 18, 20, 22, 20, 21, 56, 24, 24, 57, 27, 58, 59, 60, 26, 30, 28, 29, 31, 61, 32, 62, 34, 63, 33, 64, 33, 65, 66, 67, 68, 69 }, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 12, below 35, parity any, type tetrahedral }, planar { left 26, ltop 1, lbottom 25, right 30, rtop 34, rbottom 63, 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 }, conformers { { x { { -49454, 10, -4 }, { 8587, 10, -4 }, { -40845, 10, -4 }, { 47012, 10, -4 }, { 11553, 10, -4 }, { -26273, 10, -4 }, { 44358, 10, -4 }, { 56351, 10, -4 }, { 59276, 10, -4 }, { 69346, 10, -4 }, { 71491, 10, -4 }, { 31825, 10, -4 }, { 35852, 10, -4 }, { 3595, 10, -3 }, { 33077, 10, -4 }, { 24399, 10, -4 }, { 4593, 10, -4 }, { -8679, 10, -4 }, { -23783, 10, -4 }, { -11276, 10, -4 }, { -33594, 10, -4 }, { -18504, 10, -4 }, { -14862, 10, -4 }, { -30889, 10, -4 }, { -38956, 10, -4 }, { -50786, 10, -4 }, { -11317, 10, -4 }, { 1888, 10, -4 }, { -21231, 10, -4 }, { -62508, 10, -4 }, { 518, 10, -3 }, { -17942, 10, -4 }, { -4736, 10, -4 }, { -75106, 10, -4 }, { 42869, 10, -4 }, { 57879, 10, -4 }, { 54569, 10, -4 }, { 58168, 10, -4 }, { 61378, 10, -4 }, { 77785, 10, -4 }, { 6894, 10, -3 }, { 80333, 10, -4 }, { 73481, 10, -4 }, { 22603, 10, -4 }, { 30565, 10, -4 }, { 36107, 10, -4 }, { 26174, 10, -4 }, { 35357, 10, -4 }, { 45267, 10, -4 }, { 35495, 10, -4 }, { 23474, 10, -4 }, { 40404, 10, -4 }, { 24974, 10, -4 }, { 25052, 10, -4 }, { 7381, 10, -4 }, { -3237, 10, -4 }, { -16749, 10, -4 }, { -64, 10, -2 }, { -1733, 10, -3 }, { -38425, 10, -4 }, { 9699, 10, -4 }, { -3165, 10, -3 }, { -63263, 10, -4 }, { 15464, 10, -4 }, { -25662, 10, -4 }, { -2175, 10, -4 }, { -80496, 10, -4 }, { -81565, 10, -4 }, { -73797, 10, -4 } }, y { { 14275, 10, -4 }, { 39225, 10, -4 }, { -2297, 10, -3 }, { 1215, 10, -4 }, { 17306, 10, -4 }, { -6185, 10, -4 }, { -9131, 10, -4 }, { -10326, 10, -4 }, { -1832, 10, -4 }, { -13143, 10, -4 }, { -2781, 10, -4 }, { -6118, 10, -4 }, { 2831, 10, -4 }, { 16917, 10, -4 }, { 7187, 10, -4 }, { 19193, 10, -4 }, { 2764, 10, -3 }, { 24117, 10, -4 }, { 7323, 10, -4 }, { 1103, 10, -3 }, { 1727, 10, -3 }, { 3383, 10, -3 }, { -15339, 10, -4 }, { 30433, 10, -4 }, { -11337, 10, -4 }, { -2483, 10, -4 }, { -21179, 10, -4 }, { -24693, 10, -4 }, { -23094, 10, -4 }, { -8092, 10, -4 }, { -30121, 10, -4 }, { -28521, 10, -4 }, { -32035, 10, -4 }, { -412, 10, -4 }, { -18837, 10, -4 }, { -1101, 10, -4 }, { -1834, 10, -3 }, { -11251, 10, -4 }, { 5988, 10, -4 }, { -13057, 10, -4 }, { -23164, 10, -4 }, { -5422, 10, -4 }, { 7009, 10, -4 }, { -6448, 10, -4 }, { -13979, 10, -4 }, { -4772, 10, -4 }, { 1655, 10, -4 }, { 24298, 10, -4 }, { 18867, 10, -4 }, { 15435, 10, -4 }, { 965, 10, -3 }, { 6985, 10, -4 }, { 29338, 10, -4 }, { 1217, 10, -3 }, { 8113, 10, -4 }, { 3814, 10, -4 }, { 44074, 10, -4 }, { -10242, 10, -4 }, { -23688, 10, -4 }, { 38229, 10, -4 }, { -2327, 10, -3 }, { -20641, 10, -4 }, { -18832, 10, -4 }, { -32851, 10, -4 }, { -30037, 10, -4 }, { -36263, 10, -4 }, { -4745, 10, -4 }, { -1318, 10, -4 }, { 10176, 10, -4 } }, z { { -1298, 10, -3 }, { 9853, 10, -4 }, { -15368, 10, -4 }, { -2026, 10, -4 }, { 16848, 10, -4 }, { -8722, 10, -4 }, { -12289, 10, -4 }, { -2191, 10, -3 }, { 5555, 10, -4 }, { -14478, 10, -4 }, { -3558, 10, -4 }, { -20629, 10, -4 }, { 7339, 10, -4 }, { 13301, 10, -4 }, { -27732, 10, -4 }, { 23011, 10, -4 }, { 10679, 10, -4 }, { 5014, 10, -4 }, { -448, 10, -3 }, { 865, 10, -4 }, { -5664, 10, -4 }, { 384, 10, -3 }, { -9589, 10, -4 }, { -1517, 10, -4 }, { -11678, 10, -4 }, { -9855, 10, -4 }, { 378, 10, -3 }, { 658, 10, -3 }, { 13402, 10, -4 }, { -658, 10, -3 }, { 19001, 10, -4 }, { 25824, 10, -4 }, { 28623, 10, -4 }, { -446, 10, -3 }, { -7351, 10, -4 }, { -27616, 10, -4 }, { -29182, 10, -4 }, { 11096, 10, -4 }, { 12926, 10, -4 }, { -21465, 10, -4 }, { -10036, 10, -4 }, { 2354, 10, -4 }, { -8098, 10, -4 }, { -14778, 10, -4 }, { -28192, 10, -4 }, { 15257, 10, -4 }, { 2479, 10, -4 }, { 5196, 10, -4 }, { 18712, 10, -4 }, { -20969, 10, -4 }, { -32413, 10, -4 }, { -35842, 10, -4 }, { 27107, 10, -4 }, { 31391, 10, -4 }, { 1782, 10, -3 }, { 1487, 10, -4 }, { 7004, 10, -4 }, { -14358, 10, -4 }, { -16264, 10, -4 }, { -2463, 10, -4 }, { -837, 10, -4 }, { 11678, 10, -4 }, { -5057, 10, -4 }, { 21178, 10, -4 }, { 33311, 10, -4 }, { 38293, 10, -4 }, { 4043, 10, -4 }, { -1325, 10, -3 }, { -2118, 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 "0404F70100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 826731, 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 { 50763, 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 { "10190108 129 18334586716220973025", "11828532 37 18266459987030203415", "12107698 1 18273491273858288222", "12788726 201 18337952294736189154", "13008946 113 17467914069938894357", "13402501 40 18060696187318024212", "13617811 41 17968088729805646533", "13947947 73 16200154253492865005", "14114211 68 17894632509120870627", "14202776 33 14660491228548677059", "14251757 17 17845930740989859116", "14725015 67 18272923908778739074", "14931854 50 18336539422115304814", "15160629 131 18059565859136889191", "15351339 4 18262508183156907715", "15361156 5 18268148828221171092", "15790856 291 18410003373388701367", "17627616 140 18045776793301651658", "19319366 153 17972881350408589315", "20642791 35 18341881988444398995", "21133410 32 17680182778603798410", "21781051 124 17895482535400123315", "21792965 78 18193850241357061686", "23559900 14 18201428207700507940", "3383291 50 18343016705212855247", "354706 132 18116164276843472148", "404807 14 16626899918858348151", "4258327 124 16516549783736721366", "437795 70 18342738520291356482", "508706 21 18410300207252176418", "563151 248 17702407090697534873", "563151 40 18267594494378522737", "563151 74 16198722822339420512", "59755656 215 18339348709322158317", "9981440 41 18339938003983332342" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67687, 10, -2 }, { 1531, 10, -2 }, { 419, 10, -2 }, { 25, 10, -1 }, { 904, 10, -2 }, { 46, 10, -2 }, { 31, 10, -2 }, { -192, 10, -2 }, { -99, 10, -1 }, { -262, 10, -2 }, { 325, 10, -2 }, { 203, 10, -2 }, { -104, 10, -2 }, { 15, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1417275, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3825, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 124, 30, 22, 98, 23, 59, 125, 104, 49, 69, 19, 66, 101, 106, 94, 126, 34, 112, 11, 130, 128, 20, 26, 85, 116, 87, 78, 100, 56, 92, 97, 31, 70, 82, 6, 84, 64, 21, 48, 55, 90, 91, 120, 95, 122, 89, 83, 75, 39, 7, 129, 105, 47, 3, 35, 62, 80, 108, 38, 118, 51, 88, 60, 58, 57, 45, 42, 79, 107, 27, 28, 10, 2, 114, 123, 32, 50, 102, 12, 4, 8, 110, 53, 44, 132, 61, 77, 96, 99, 13, 17, 115, 40, 71, 111, 36, 119, 18, 127, 68, 9, 86, 113, 37, 63, 33, 5, 73, 54, 29, 14, 117, 76, 41, 15, 74, 131, 72, 43, 109, 24, 52, 81, 16, 103, 93, 67, 121, 46, 25, 65 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.2", "13 0.27", "16 0.3", "17 0.54", "18 0.09", "19 0.12", "2 -0.57", "20 -0.15", "21 0.1", "22 -0.15", "23 0.44", "24 -0.15", "25 0.62", "26 0.12", "27 -0.14", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.29", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.14", "4 -0.81", "5 -0.73", "55 0.37", "56 0.15", "57 0.15", "6 -0.48", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "7 0.27", "9 0.27" } }, { 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 { 106, 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 15 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 34 hydrophobe", "1 4 cation", "1 5 donor", "6 1 6 19 21 25 26 rings", "6 18 19 20 21 22 24 rings", "6 27 28 29 31 32 33 rings", "6 4 7 8 9 10 11 rings" } } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }