PC-Compounds ::= { { id { id cid 53383107 }, 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 }, element { o, o, 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, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 10, 10, 11, 11, 11, 11, 12, 12, 13, 14, 14, 14, 15, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 9, 13, 7, 8, 13, 9, 12, 40, 15, 16, 26, 27, 9, 10, 33, 15, 18, 19, 20, 12, 14, 34, 35, 36, 37, 16, 17, 38, 39, 21, 22, 25, 41, 42, 23, 43, 26, 44, 27, 45, 24, 46, 28, 29, 24, 47, 48, 49, 50, 51, 52, 53, 30, 54, 31, 55, 32, 56, 32, 57, 58 }, order { double, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 9, bottom 10, below 33, 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 }, conformers { { x { { -12162, 10, -4 }, { 17397, 10, -4 }, { 94, 10, -4 }, { -30063, 10, -4 }, { 17912, 10, -4 }, { 1137, 10, -3 }, { -9136, 10, -4 }, { -43, 10, -2 }, { -17062, 10, -4 }, { -1943, 10, -4 }, { -47549, 10, -4 }, { -39538, 10, -4 }, { 1298, 10, -3 }, { -55504, 10, -4 }, { 4729, 10, -4 }, { 22101, 10, -4 }, { -63835, 10, -4 }, { -17322, 10, -4 }, { 6061, 10, -4 }, { -3298, 10, -4 }, { 648, 10, -4 }, { 36261, 10, -4 }, { -21274, 10, -4 }, { -12293, 10, -4 }, { -71503, 10, -4 }, { 12445, 10, -4 }, { 3505, 10, -4 }, { 44667, 10, -4 }, { 41183, 10, -4 }, { 57998, 10, -4 }, { 54513, 10, -4 }, { 6292, 10, -3 }, { -15913, 10, -4 }, { -40794, 10, -4 }, { -54382, 10, -4 }, { -34135, 10, -4 }, { -46152, 10, -4 }, { -48723, 10, -4 }, { -62112, 10, -4 }, { -3318, 10, -3 }, { -57304, 10, -4 }, { -70918, 10, -4 }, { -24881, 10, -4 }, { 7301, 10, -4 }, { -9299, 10, -4 }, { 7614, 10, -4 }, { -31393, 10, -4 }, { -15343, 10, -4 }, { -77407, 10, -4 }, { -64668, 10, -4 }, { -78351, 10, -4 }, { 18788, 10, -4 }, { 279, 10, -3 }, { 40975, 10, -4 }, { 3473, 10, -3 }, { 64546, 10, -4 }, { 58344, 10, -4 }, { 73299, 10, -4 } }, y { { 7325, 10, -4 }, { 11043, 10, -4 }, { -1453, 10, -4 }, { 14702, 10, -4 }, { -23298, 10, -4 }, { 46945, 10, -4 }, { 9821, 10, -4 }, { -14388, 10, -4 }, { 10252, 10, -4 }, { 22846, 10, -4 }, { 3732, 10, -4 }, { 16447, 10, -4 }, { 537, 10, -4 }, { -389, 10, -4 }, { -25034, 10, -4 }, { -11552, 10, -4 }, { -12926, 10, -4 }, { -1685, 10, -3 }, { 24253, 10, -4 }, { 33474, 10, -4 }, { -37946, 10, -4 }, { -10057, 10, -4 }, { -29744, 10, -4 }, { -40303, 10, -4 }, { -17247, 10, -4 }, { 36395, 10, -4 }, { 45204, 10, -4 }, { -1407, 10, -4 }, { -17291, 10, -4 }, { 9, 10, -4 }, { -15876, 10, -4 }, { -7226, 10, -4 }, { 8712, 10, -4 }, { -4412, 10, -4 }, { 5429, 10, -4 }, { 19301, 10, -4 }, { 24725, 10, -4 }, { -2362, 10, -4 }, { 7818, 10, -4 }, { 17013, 10, -4 }, { -21125, 10, -4 }, { -11034, 10, -4 }, { -9117, 10, -4 }, { 16212, 10, -4 }, { 33181, 10, -4 }, { -4627, 10, -3 }, { -31528, 10, -4 }, { -50344, 10, -4 }, { -26214, 10, -4 }, { -19558, 10, -4 }, { -9378, 10, -4 }, { 38006, 10, -4 }, { 53789, 10, -4 }, { 4253, 10, -4 }, { -24039, 10, -4 }, { 6737, 10, -4 }, { -21502, 10, -4 }, { -6124, 10, -4 } }, z { { 19042, 10, -4 }, { 5193, 10, -4 }, { -42, 10, -2 }, { 621, 10, -3 }, { -2856, 10, -4 }, { -12324, 10, -4 }, { -4856, 10, -4 }, { -8137, 10, -4 }, { 8154, 10, -4 }, { -7479, 10, -4 }, { 19509, 10, -4 }, { 16982, 10, -4 }, { 691, 10, -4 }, { 7123, 10, -4 }, { -7178, 10, -4 }, { 612, 10, -4 }, { 9779, 10, -4 }, { -12783, 10, -4 }, { -18763, 10, -4 }, { 1383, 10, -4 }, { -10823, 10, -4 }, { 4694, 10, -4 }, { -16391, 10, -4 }, { -15401, 10, -4 }, { -2618, 10, -4 }, { -20712, 10, -4 }, { -1467, 10, -4 }, { -231, 10, -3 }, { 15556, 10, -4 }, { 1547, 10, -4 }, { 19414, 10, -4 }, { 12409, 10, -4 }, { -13384, 10, -4 }, { 22403, 10, -4 }, { 27913, 10, -4 }, { 26072, 10, -4 }, { 1422, 10, -3 }, { -1263, 10, -4 }, { 4075, 10, -4 }, { -3177, 10, -4 }, { 12988, 10, -4 }, { 17927, 10, -4 }, { -1358, 10, -3 }, { -25937, 10, -4 }, { 10389, 10, -4 }, { -10126, 10, -4 }, { -19912, 10, -4 }, { -18188, 10, -4 }, { -489, 10, -4 }, { -10852, 10, -4 }, { -5937, 10, -4 }, { -29366, 10, -4 }, { 5131, 10, -4 }, { -10824, 10, -4 }, { 21122, 10, -4 }, { -3913, 10, -4 }, { 27876, 10, -4 }, { 15413, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E8FC300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 94108, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50777, 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 { "10165383 225 18059295336642566650", "10675989 125 16972237146492465189", "10815517 723 18131342038332702423", "1100329 8 18268995469480645127", "11115154 58 16768969148298244855", "11297750 10 17041500314811917999", "11445158 3 18261394498585168853", "11513181 2 17131553822031785199", "12160290 23 17698398301373039798", "12422481 6 18194405485273263474", "13140716 1 18410568513964450970", "13583140 156 17171228513740353154", "140371 6 18048612425754392413", "14068700 675 17843375587963300591", "14400156 266 18127976523423473732", "1454969 45 18412549807773463451", "14840074 17 18336554845717462764", "14955137 171 18337403698241678500", "15775530 1 17473551243834853420", "17980427 23 18338531759166099649", "18365409 1 17846489353954967511", "19319366 153 17039796634340462615", "1979834 28 18053687797002097745", "20028762 73 17988927799372481127", "20739085 24 18410294722093447453", "21583282 1 17605850337129721445", "25019877 29 17632857520957519910", "255183 313 18129930213741782010", "3178227 256 18409450319488010791", "392239 28 17489868228868059667", "469060 322 18339626863587704551", "57527293 21 18045794381277020944", "7399639 24 18051976913769408522", "9981440 41 17402577803175643152" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62688, 10, -2 }, { 1207, 10, -2 }, { 547, 10, -2 }, { 188, 10, -2 }, { 548, 10, -2 }, { 368, 10, -2 }, { -12, 10, -2 }, { -723, 10, -2 }, { -835, 10, -2 }, { 16, 10, -2 }, { 36, 10, -1 }, { 21, 10, -2 }, { 12, 10, -2 }, { -281, 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 { 1357664, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 338, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 47, 16, 107, 95, 85, 101, 81, 58, 103, 48, 44, 9, 31, 26, 94, 68, 17, 36, 18, 93, 60, 49, 79, 3, 54, 15, 59, 12, 113, 84, 67, 29, 69, 6, 71, 5, 89, 13, 92, 42, 75, 98, 56, 74, 51, 53, 22, 61, 25, 83, 50, 102, 10, 8, 27, 34, 23, 111, 57, 39, 21, 73, 100, 38, 62, 33, 24, 20, 63, 90, 97, 96, 52, 41, 105, 35, 91, 72, 106, 76, 55, 82, 14, 40, 28, 78, 43, 30, 109, 104, 108, 99, 46, 32, 112, 87, 80, 37, 88, 2, 64, 19, 77, 86, 4, 70, 11, 65, 110, 7, 66, 45 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.57", "10 -0.14", "12 0.3", "13 0.63", "15 0.18", "16 0.36", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.09", "23 -0.15", "24 -0.15", "26 0.16", "27 0.16", "28 -0.15", "29 -0.15", "3 -0.48", "30 -0.15", "31 -0.15", "32 -0.15", "4 -0.73", "40 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.63", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.62", "7 0.5", "8 0.12", "9 0.57" } }, { 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 { 9, 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 1 acceptor", "1 2 acceptor", "1 25 hydrophobe", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "6 22 28 29 30 31 32 rings", "6 3 5 8 13 15 16 rings", "6 6 10 19 20 26 27 rings", "6 8 15 18 21 23 24 rings" } } }, count { heavy-atom 32, 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 } } }