PC-Compounds ::= { { id { id cid 25339017 }, 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 { s, o, o, o, 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, 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, 1, 1, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 21, 21, 23, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 30, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 2, 3, 7, 18, 20, 22, 31, 12, 13, 20, 22, 23, 16, 22, 47, 26, 27, 53, 28, 31, 57, 14, 36, 37, 15, 38, 39, 15, 40, 41, 42, 43, 17, 20, 44, 19, 45, 46, 24, 25, 21, 27, 26, 32, 31, 48, 49, 29, 50, 30, 51, 33, 52, 29, 30, 54, 55, 34, 56, 35, 58, 35, 59, 60 }, order { double, double, single, single, double, 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, double, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 16, above 9, top 17, bottom 20, below 44, 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 }, conformers { { x { { 55122, 10, -4 }, { 55299, 10, -4 }, { 6429, 10, -3 }, { -33312, 10, -4 }, { -44786, 10, -4 }, { -13446, 10, -4 }, { 57035, 10, -4 }, { -358, 10, -2 }, { -54642, 10, -4 }, { -27666, 10, -4 }, { -34, 10, -3 }, { 55783, 10, -4 }, { 49849, 10, -4 }, { 46478, 10, -4 }, { 48835, 10, -4 }, { -52183, 10, -4 }, { -50336, 10, -4 }, { 38849, 10, -4 }, { -39144, 10, -4 }, { -39293, 10, -4 }, { -26046, 10, -4 }, { -44922, 10, -4 }, { -24088, 10, -4 }, { 36654, 10, -4 }, { 28044, 10, -4 }, { -1905, 10, -3 }, { -39832, 10, -4 }, { 12849, 10, -4 }, { 23654, 10, -4 }, { 15045, 10, -4 }, { -12183, 10, -4 }, { -19452, 10, -4 }, { -5736, 10, -4 }, { -6133, 10, -4 }, { 6, 10, -2 }, { 52279, 10, -4 }, { 65773, 10, -4 }, { 55522, 10, -4 }, { 39837, 10, -4 }, { 36055, 10, -4 }, { 48559, 10, -4 }, { 58281, 10, -4 }, { 40811, 10, -4 }, { -60273, 10, -4 }, { -59601, 10, -4 }, { -48376, 10, -4 }, { -62762, 10, -4 }, { -25995, 10, -4 }, { -2204, 10, -3 }, { 44891, 10, -4 }, { 29505, 10, -4 }, { -47871, 10, -4 }, { -25339, 10, -4 }, { 22083, 10, -4 }, { 7205, 10, -4 }, { -24534, 10, -4 }, { -1009, 10, -4 }, { -477, 10, -4 }, { -991, 10, -4 }, { 10952, 10, -4 } }, y { { 7489, 10, -4 }, { 3826, 10, -4 }, { 17667, 10, -4 }, { 42, 10, -2 }, { 26086, 10, -4 }, { 12169, 10, -4 }, { -6566, 10, -4 }, { 17478, 10, -4 }, { 8616, 10, -4 }, { -17933, 10, -4 }, { 23364, 10, -4 }, { -539, 10, -3 }, { -18844, 10, -4 }, { -16721, 10, -4 }, { -27222, 10, -4 }, { 1049, 10, -4 }, { -13723, 10, -4 }, { 12144, 10, -4 }, { -16285, 10, -4 }, { 7547, 10, -4 }, { -20887, 10, -4 }, { 1835, 10, -3 }, { 25909, 10, -4 }, { 20652, 10, -4 }, { 7355, 10, -4 }, { -21835, 10, -4 }, { -1456, 10, -3 }, { 19582, 10, -4 }, { 2437, 10, -3 }, { 11073, 10, -4 }, { 19555, 10, -4 }, { -24346, 10, -4 }, { -26087, 10, -4 }, { -28617, 10, -4 }, { -29466, 10, -4 }, { 4231, 10, -4 }, { -7009, 10, -4 }, { -24039, 10, -4 }, { -16624, 10, -4 }, { -13321, 10, -4 }, { -20381, 10, -4 }, { -32467, 10, -4 }, { -34633, 10, -4 }, { 3008, 10, -4 }, { -17909, 10, -4 }, { -19086, 10, -4 }, { 7288, 10, -4 }, { 35607, 10, -4 }, { 27337, 10, -4 }, { 24653, 10, -4 }, { 758, 10, -4 }, { -11296, 10, -4 }, { -17616, 10, -4 }, { 31033, 10, -4 }, { 6967, 10, -4 }, { -2376, 10, -3 }, { 29648, 10, -4 }, { -26731, 10, -4 }, { -31288, 10, -4 }, { -32782, 10, -4 } }, z { { -8524, 10, -4 }, { -22616, 10, -4 }, { -3584, 10, -4 }, { 24479, 10, -4 }, { -14373, 10, -4 }, { -9887, 10, -4 }, { 816, 10, -4 }, { 5452, 10, -4 }, { -2508, 10, -4 }, { -21999, 10, -4 }, { 6075, 10, -4 }, { 1564, 10, -3 }, { -3573, 10, -4 }, { 19754, 10, -4 }, { 9074, 10, -4 }, { 9505, 10, -4 }, { 6712, 10, -4 }, { -4242, 10, -4 }, { -3072, 10, -4 }, { 14336, 10, -4 }, { 55, 10, -4 }, { -4887, 10, -4 }, { 6776, 10, -4 }, { 6593, 10, -4 }, { -11651, 10, -4 }, { -11995, 10, -4 }, { -16705, 10, -4 }, { 2608, 10, -4 }, { 10017, 10, -4 }, { -8226, 10, -4 }, { -175, 10, -4 }, { 12016, 10, -4 }, { -12682, 10, -4 }, { 11481, 10, -4 }, { -69, 10, -3 }, { 19297, 10, -4 }, { 19862, 10, -4 }, { -11343, 10, -4 }, { -7306, 10, -4 }, { 19424, 10, -4 }, { 29846, 10, -4 }, { 1095, 10, -3 }, { 8558, 10, -4 }, { 16599, 10, -4 }, { 2576, 10, -4 }, { 16072, 10, -4 }, { -8457, 10, -4 }, { 207, 10, -3 }, { 17437, 10, -4 }, { 12434, 10, -4 }, { -20158, 10, -4 }, { -23156, 10, -4 }, { -31829, 10, -4 }, { 18461, 10, -4 }, { -14429, 10, -4 }, { 21596, 10, -4 }, { 14052, 10, -4 }, { -22149, 10, -4 }, { 20674, 10, -4 }, { -872, 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 "0182A48900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 630284, 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 { 71159, 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 { "11135609 149 16010133325902974768", "11828422 8 15364983702806505189", "12128747 34 18187091675606977578", "12422481 6 18336827468413317430", "12522641 33 17970898966011057429", "12633257 1 18130794455482004784", "12788726 201 18272661116773142504", "13402501 40 18272663371366871357", "14394314 77 18411140242293786856", "15001296 14 18263640830494152498", "15183329 4 18412260666248649982", "15439362 3 17611172768626745453", "15799311 1 18334584563909132948", "15968369 153 18271802462289025507", "16112460 7 18343028761412545264", "17627616 140 18335984155832372419", "17857418 61 18410008836644487224", "19958102 18 18261662753410137037", "20764821 26 18272657865292618428", "21703447 108 17769642428140557096", "23559900 14 18060138790504544272", "3298306 158 18336823070609366877", "338550 245 18334857208306385116", "3680242 22 18337956671440180650", "373842 8 18195524788147704154", "4073 2 18267022937363484912", "45266715 3 17693625501326158367", "5085150 59 18128809755932861477", "508706 21 18335990838748445087", "513202 73 17386280983003284429", "6437827 68 18409167684305127554" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66988, 10, -2 }, { 1481, 10, -2 }, { 397, 10, -2 }, { 179, 10, -2 }, { 118, 10, -1 }, { 83, 10, -2 }, { 3, 10, -2 }, { -81, 10, -2 }, { -31, 10, -2 }, { -66, 10, -2 }, { -26, 10, -2 }, { 3, 10, -2 }, { 48, 10, -2 }, { -136, 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 { 1453338, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3679, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 98, 95, 25, 11, 57, 76, 69, 14, 52, 79, 10, 31, 20, 89, 77, 78, 93, 75, 82, 48, 19, 24, 101, 100, 94, 99, 103, 63, 65, 81, 38, 87, 54, 102, 70, 88, 27, 68, 16, 86, 73, 28, 37, 41, 97, 15, 67, 92, 5, 60, 80, 51, 72, 85, 58, 59, 96, 66, 18, 42, 104, 22, 74, 8, 35, 71, 50, 9, 34, 2, 6, 105, 44, 21, 61, 32, 47, 62, 84, 36, 4, 83, 55, 33, 56, 49, 91, 23, 7, 46, 40, 13, 30, 29, 53, 43, 3, 90, 39, 12, 26, 17, 45, 64 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 1.45", "10 0.03", "11 -0.55", "12 0.36", "13 0.36", "16 0.36", "17 0.18", "18 -0.01", "19 -0.18", "2 -0.65", "20 0.57", "22 0.69", "23 0.36", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.3", "28 0.12", "29 -0.15", "3 -0.65", "30 -0.15", "31 0.57", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "4 -0.57", "47 0.37", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.27", "54 0.15", "55 0.15", "56 0.15", "57 0.37", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "7 -0.85", "8 -0.42", "9 -0.73" } }, { 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 { 96, 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 { "14", "1 10 cation", "1 10 donor", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 donor", "5 10 19 21 26 27 rings", "5 7 12 13 14 15 rings", "5 8 9 16 20 22 rings", "6 18 24 25 28 29 30 rings", "6 21 26 32 33 34 35 rings" } } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }