PC-Compounds ::= { { id { id cid 53316045 }, 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 }, element { f, f, f, f, f, f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37, 39, 40, 42, 42, 43, 43, 43 }, aid2 { 38, 38, 38, 41, 41, 41, 23, 43, 23, 36, 42, 39, 42, 15, 17, 18, 14, 17, 17, 22, 47, 16, 19, 44, 16, 20, 23, 21, 45, 46, 24, 25, 48, 49, 50, 28, 29, 26, 51, 52, 27, 53, 30, 54, 33, 34, 31, 38, 32, 55, 35, 56, 31, 57, 58, 37, 41, 36, 59, 40, 60, 37, 61, 39, 62, 40, 63, 64, 65, 66, 67, 68 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 12, top 16, bottom 19, below 44, parity any, 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, 63, 64, 65, 66, 67, 68 }, conformers { { x { { -49128, 10, -4 }, { -53939, 10, -4 }, { -58626, 10, -4 }, { 32599, 10, -4 }, { 12544, 10, -4 }, { 17678, 10, -4 }, { -43699, 10, -4 }, { -39463, 10, -4 }, { 20606, 10, -4 }, { 40779, 10, -4 }, { 973, 10, -4 }, { -582, 10, -3 }, { 15407, 10, -4 }, { -19067, 10, -4 }, { -12227, 10, -4 }, { -21977, 10, -4 }, { 305, 10, -3 }, { 12276, 10, -4 }, { -21088, 10, -4 }, { -14775, 10, -4 }, { 22065, 10, -4 }, { 18665, 10, -4 }, { -36002, 10, -4 }, { -33698, 10, -4 }, { -10327, 10, -4 }, { 24877, 10, -4 }, { -35551, 10, -4 }, { 17895, 10, -4 }, { 35319, 10, -4 }, { -12178, 10, -4 }, { -2479, 10, -3 }, { 26978, 10, -4 }, { 18898, 10, -4 }, { 36647, 10, -4 }, { 44401, 10, -4 }, { 24954, 10, -4 }, { 40232, 10, -4 }, { -49033, 10, -4 }, { 36473, 10, -4 }, { 42575, 10, -4 }, { 2252, 10, -3 }, { 30679, 10, -4 }, { -57701, 10, -4 }, { -2612, 10, -3 }, { 16991, 10, -4 }, { 9393, 10, -4 }, { 21945, 10, -4 }, { -10527, 10, -4 }, { -10486, 10, -4 }, { -25422, 10, -4 }, { 26026, 10, -4 }, { 10068, 10, -4 }, { -42116, 10, -4 }, { -42, 10, -3 }, { 7594, 10, -4 }, { 38762, 10, -4 }, { -3802, 10, -4 }, { -26018, 10, -4 }, { 9806, 10, -4 }, { 41517, 10, -4 }, { 54725, 10, -4 }, { 47463, 10, -4 }, { 51711, 10, -4 }, { 25792, 10, -4 }, { 35539, 10, -4 }, { -59494, 10, -4 }, { -61633, 10, -4 }, { -62795, 10, -4 } }, y { { 35025, 10, -4 }, { 32459, 10, -4 }, { 16718, 10, -4 }, { -6008, 10, -4 }, { -2608, 10, -4 }, { -2179, 10, -3 }, { -20358, 10, -4 }, { -26073, 10, -4 }, { 44826, 10, -4 }, { 39536, 10, -4 }, { -25523, 10, -4 }, { -3942, 10, -4 }, { -11609, 10, -4 }, { -5664, 10, -4 }, { -29058, 10, -4 }, { -19742, 10, -4 }, { -13385, 10, -4 }, { -34447, 10, -4 }, { 4748, 10, -4 }, { -43366, 10, -4 }, { -27661, 10, -4 }, { 142, 10, -4 }, { -225, 10, -2 }, { 10346, 10, -4 }, { 8696, 10, -4 }, { 10474, 10, -4 }, { 1989, 10, -3 }, { -23097, 10, -4 }, { -2593, 10, -3 }, { 18242, 10, -4 }, { 23838, 10, -4 }, { -16801, 10, -4 }, { 23032, 10, -4 }, { 7388, 10, -4 }, { -19633, 10, -4 }, { 32172, 10, -4 }, { -15071, 10, -4 }, { 25881, 10, -4 }, { 29152, 10, -4 }, { 16825, 10, -4 }, { -11915, 10, -4 }, { 4943, 10, -3 }, { -2264, 10, -3 }, { -3345, 10, -4 }, { -37732, 10, -4 }, { -43758, 10, -4 }, { -19296, 10, -4 }, { -45318, 10, -4 }, { -50347, 10, -4 }, { -45821, 10, -4 }, { -2421, 10, -4 }, { 416, 10, -3 }, { 7359, 10, -4 }, { 4431, 10, -4 }, { -24462, 10, -4 }, { -29515, 10, -4 }, { 21291, 10, -4 }, { 31251, 10, -4 }, { 25579, 10, -4 }, { -2194, 10, -4 }, { -18304, 10, -4 }, { -1019, 10, -3 }, { 14525, 10, -4 }, { 52249, 10, -4 }, { 58294, 10, -4 }, { -33061, 10, -4 }, { -15842, 10, -4 }, { -20628, 10, -4 } }, z { { 21075, 10, -4 }, { 27, 10, -4 }, { 14191, 10, -4 }, { 4138, 10, -3 }, { 33701, 10, -4 }, { 42421, 10, -4 }, { -16763, 10, -4 }, { 5268, 10, -4 }, { -11146, 10, -4 }, { 93, 10, -3 }, { -12228, 10, -4 }, { -20464, 10, -4 }, { -24901, 10, -4 }, { -14214, 10, -4 }, { -8591, 10, -4 }, { -9425, 10, -4 }, { -19078, 10, -4 }, { -9238, 10, -4 }, { -3303, 10, -4 }, { -4427, 10, -4 }, { -61, 10, -4 }, { -32296, 10, -4 }, { -5828, 10, -4 }, { -125, 10, -3 }, { 4648, 10, -4 }, { -2331, 10, -3 }, { 8752, 10, -4 }, { 12443, 10, -4 }, { -4054, 10, -4 }, { 14649, 10, -4 }, { 16703, 10, -4 }, { 20955, 10, -4 }, { -22012, 10, -4 }, { -16266, 10, -4 }, { 4456, 10, -4 }, { -13634, 10, -4 }, { 16963, 10, -4 }, { 10945, 10, -4 }, { -6739, 10, -4 }, { -7843, 10, -4 }, { 34323, 10, -4 }, { -1907, 10, -4 }, { -14849, 10, -4 }, { -22309, 10, -4 }, { -18585, 10, -4 }, { -426, 10, -3 }, { -25736, 10, -4 }, { 5472, 10, -4 }, { -117, 10, -2 }, { -3914, 10, -4 }, { -40024, 10, -4 }, { -37798, 10, -4 }, { -7449, 10, -4 }, { 3389, 10, -4 }, { 15644, 10, -4 }, { -13718, 10, -4 }, { 20856, 10, -4 }, { 2455, 10, -3 }, { -27352, 10, -4 }, { -17715, 10, -4 }, { 1357, 10, -4 }, { 23437, 10, -4 }, { -2482, 10, -4 }, { 7491, 10, -4 }, { -6144, 10, -4 }, { -12037, 10, -4 }, { -7228, 10, -4 }, { -2431, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.06.29" }, value sval "032D89CD00000041" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1121266, 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 { 50903, 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 { "10675989 125 17908143531684153389", "10985338 15 15770056130003331629", "12107698 1 17986689245163545020", "12156800 1 18059563741490522104", "12788726 201 18129100194490189471", "133893 2 17676203589270618590", "13726171 33 17844828055360906744", "14747281 78 16487254344111798048", "14955137 171 17974591112180131566", "15001296 14 18411141363480158741", "15297060 5 17988645164506303794", "16067690 210 16831752528985786648", "20764821 26 18201719544517430299", "21033648 29 17622987020470540857", "23559900 14 17701277840378422343", "3493558 16 18340762763054203250", "50150288 127 15946005761379525452", "508180 173 18123785082535946212", "57527306 92 17753352884745506814" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 80286, 10, -2 }, { 1012, 10, -2 }, { 62, 10, -1 }, { 344, 10, -2 }, { 1052, 10, -2 }, { 372, 10, -2 }, { -305, 10, -2 }, { 501, 10, -2 }, { -121, 10, -2 }, { -84, 10, -2 }, { -1, 10, -2 }, { -276, 10, -2 }, { -106, 10, -2 }, { -523, 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 { 1764703, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4339, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.06.29" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 65, 44, 151, 146, 11, 153, 101, 128, 157, 18, 85, 159, 55, 37, 9, 51, 134, 120, 53, 98, 141, 156, 54, 32, 114, 126, 99, 81, 133, 12, 57, 78, 21, 121, 68, 125, 139, 130, 75, 89, 107, 88, 60, 103, 102, 137, 127, 106, 116, 149, 61, 45, 84, 39, 152, 41, 155, 38, 104, 158, 3, 131, 122, 63, 59, 135, 94, 109, 22, 30, 43, 144, 31, 136, 150, 86, 154, 29, 111, 14, 92, 42, 140, 100, 24, 66, 56, 1, 71, 80, 148, 123, 112, 97, 2, 25, 93, 4, 124, 35, 15, 79, 69, 49, 73, 110, 96, 20, 64, 72, 10, 90, 28, 87, 13, 52, 58, 118, 16, 26, 5, 115, 119, 129, 36, 67, 145, 82, 95, 113, 108, 91, 34, 132, 62, 19, 142, 48, 138, 6, 46, 74, 7, 50, 70, 76, 105, 17, 117, 8, 27, 23, 143, 40, 147, 83, 33, 77, 47 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "55", "1 -0.34", "10 -0.36", "11 -0.52", "12 -0.7", "13 -0.82", "14 0.53", "15 -0.04", "16 -0.12", "17 0.55", "18 0.51", "19 -0.14", "2 -0.34", "20 0.14", "21 -0.14", "22 0.51", "23 0.71", "24 -0.15", "25 -0.15", "26 -0.14", "27 -0.14", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.14", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.08", "37 -0.15", "38 1.16", "39 0.08", "4 -0.34", "40 -0.15", "41 1.16", "42 0.56", "43 0.28", "47 0.4", "5 -0.34", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.34", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 -0.43", "8 -0.57", "9 -0.36" } }, { 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 { 11, 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 { "10", "1 10 acceptor", "1 13 donor", "1 8 acceptor", "1 9 acceptor", "4 11 12 13 17 cation", "5 9 10 36 39 42 rings", "6 11 12 14 15 16 17 rings", "6 19 24 25 27 30 31 rings", "6 21 28 29 32 35 37 rings", "6 26 33 34 36 39 40 rings" } } }, count { heavy-atom 43, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }