PC-Compound ::= { id { id cid 4856022 }, 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 }, element { f, f, f, o, 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, 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, 4, 5, 5, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 17, 18, 19, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 26, 26, 29, 29, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 27, 27, 27, 21, 25, 28, 31, 20, 25, 28, 13, 17, 18, 15, 16, 35, 18, 19, 14, 15, 20, 19, 22, 16, 28, 23, 24, 25, 33, 34, 27, 26, 21, 36, 37, 29, 38, 39, 40, 41, 42, 43, 44, 30, 45, 30, 46, 47, 32, 48, 49, 50, 51, 52 }, order { single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, single, double, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 388, 10, -3 }, { 116, 10, -3 }, { 14215, 10, -4 }, { 568, 10, -4 }, { 30029, 10, -4 }, { 27057, 10, -4 }, { 17598, 10, -4 }, { 21809, 10, -4 }, { -12212, 10, -4 }, { -10085, 10, -4 }, { -17093, 10, -4 }, { 6973, 10, -4 }, { -23106, 10, -4 }, { 9283, 10, -4 }, { -507, 10, -3 }, { -1421, 10, -4 }, { -5379, 10, -4 }, { -8998, 10, -4 }, { -25961, 10, -4 }, { 15539, 10, -4 }, { 10005, 10, -4 }, { -30482, 10, -4 }, { -12442, 10, -4 }, { -4387, 10, -4 }, { 5801, 10, -4 }, { -36783, 10, -4 }, { 2337, 10, -4 }, { 20518, 10, -4 }, { -41216, 10, -4 }, { -44328, 10, -4 }, { 41514, 10, -4 }, { 50677, 10, -4 }, { -1348, 10, -4 }, { -12572, 10, -4 }, { -1885, 10, -3 }, { 182, 10, -2 }, { 4777, 10, -4 }, { -28116, 10, -4 }, { -578, 10, -3 }, { -20643, 10, -4 }, { -1671, 10, -3 }, { -14157, 10, -4 }, { -4492, 10, -4 }, { 316, 10, -3 }, { -39266, 10, -4 }, { -47237, 10, -4 }, { -52723, 10, -4 }, { 38312, 10, -4 }, { 46778, 10, -4 }, { 45475, 10, -4 }, { 53791, 10, -4 }, { 59583, 10, -4 } }, y { { 35636, 10, -4 }, { 40717, 10, -4 }, { 24165, 10, -4 }, { -721, 10, -3 }, { -3609, 10, -4 }, { -26013, 10, -4 }, { 8138, 10, -4 }, { 2902, 10, -4 }, { 14183, 10, -4 }, { -22896, 10, -4 }, { 17524, 10, -4 }, { -20286, 10, -4 }, { 6255, 10, -4 }, { -12321, 10, -4 }, { -26719, 10, -4 }, { -14128, 10, -4 }, { 15386, 10, -4 }, { 20711, 10, -4 }, { 8517, 10, -4 }, { -21748, 10, -4 }, { -17901, 10, -4 }, { -2438, 10, -4 }, { -36177, 10, -4 }, { -841, 10, -3 }, { 5382, 10, -4 }, { 1795, 10, -4 }, { 30154, 10, -4 }, { -3804, 10, -4 }, { -9045, 10, -4 }, { -698, 10, -3 }, { 4686, 10, -4 }, { 3533, 10, -4 }, { 25493, 10, -4 }, { 14055, 10, -4 }, { -26039, 10, -4 }, { -1534, 10, -3 }, { -26553, 10, -4 }, { -4083, 10, -4 }, { -44052, 10, -4 }, { -41033, 10, -4 }, { -31006, 10, -4 }, { -11656, 10, -4 }, { 2528, 10, -4 }, { -11522, 10, -4 }, { 3316, 10, -4 }, { -15929, 10, -4 }, { -12271, 10, -4 }, { 15088, 10, -4 }, { 1391, 10, -4 }, { 6618, 10, -4 }, { -6859, 10, -4 }, { 975, 10, -3 } }, z { { -15053, 10, -4 }, { 591, 10, -3 }, { 344, 10, -4 }, { 23006, 10, -4 }, { -5521, 10, -4 }, { 9639, 10, -4 }, { 25594, 10, -4 }, { -25908, 10, -4 }, { 9731, 10, -4 }, { -15274, 10, -4 }, { -11694, 10, -4 }, { -1295, 10, -4 }, { 718, 10, -3 }, { -12783, 10, -4 }, { -3106, 10, -4 }, { -21261, 10, -4 }, { 22414, 10, -4 }, { -1843, 10, -4 }, { -6257, 10, -4 }, { 10594, 10, -4 }, { 24229, 10, -4 }, { 15225, 10, -4 }, { 5504, 10, -4 }, { -34544, 10, -4 }, { 23888, 10, -4 }, { -12184, 10, -4 }, { -2651, 10, -4 }, { -15524, 10, -4 }, { 9161, 10, -4 }, { -4297, 10, -4 }, { -761, 10, -3 }, { 4386, 10, -4 }, { 2343, 10, -3 }, { 3056, 10, -3 }, { -19212, 10, -4 }, { 31035, 10, -4 }, { 28419, 10, -4 }, { 25674, 10, -4 }, { 9176, 10, -4 }, { 114, 10, -4 }, { 14148, 10, -4 }, { -38278, 10, -4 }, { -3413, 10, -3 }, { -41838, 10, -4 }, { -22639, 10, -4 }, { 15041, 10, -4 }, { -8733, 10, -4 }, { -8854, 10, -4 }, { -16633, 10, -4 }, { 13513, 10, -4 }, { 5868, 10, -4 }, { 3119, 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 "004A18D600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 437191, 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 { 45778, 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 { "10863032 1 18042967575388981863", "11370993 70 16443072737087024115", "11578080 2 16155652546354545221", "12156800 1 17975123550601167658", "12422481 6 17621617423786669714", "12467345 10 18040994021000812762", "14787075 74 18116167725301374806", "16945 1 18197243479408650583", "17492 54 18340220677149773933", "20600515 1 18130245820622835334", "20691752 17 18124563531909298639", "23419403 2 17557719236914208810", "35225 105 16232804543062817879", "6287921 2 15697707195037740311", "6669772 16 17900544784948661040", "70251023 43 17481996636420764591" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59243, 10, -2 }, { 578, 10, -2 }, { 377, 10, -2 }, { 283, 10, -2 }, { 89, 10, -2 }, { 129, 10, -2 }, { -3, 10, -1 }, { -3, 10, -1 }, { -1, 10, -1 }, { 2, 10, -1 }, { 1, 10, -1 }, { 54, 10, -2 }, { -42, 10, -2 }, { -24, 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 { 1283236, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3286, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 49, 145, 74, 140, 12, 28, 124, 33, 147, 54, 5, 128, 19, 71, 108, 75, 24, 40, 144, 78, 52, 119, 53, 41, 8, 4, 110, 29, 132, 136, 55, 142, 116, 107, 97, 137, 36, 141, 20, 16, 61, 100, 118, 70, 125, 138, 106, 89, 69, 96, 117, 65, 46, 115, 48, 27, 23, 39, 123, 76, 15, 62, 67, 80, 45, 72, 84, 95, 44, 121, 25, 38, 56, 63, 134, 10, 59, 57, 133, 37, 47, 50, 60, 6, 98, 66, 129, 101, 2, 146, 104, 81, 14, 93, 9, 111, 68, 58, 135, 64, 35, 88, 127, 79, 130, 22, 85, 34, 21, 112, 11, 86, 90, 13, 83, 143, 43, 30, 7, 73, 3, 26, 102, 32, 99, 105, 126, 82, 51, 87, 109, 131, 92, 31, 42, 18, 103, 113, 94, 91, 114, 120, 139, 17, 77, 122 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "36", "1 -0.34", "10 0.03", "11 -0.57", "12 -0.09", "13 -0.15", "14 -0.09", "15 -0.33", "16 -0.33", "17 0.32", "18 0.01", "19 0.23", "2 -0.34", "20 0.6", "21 0.34", "22 -0.15", "23 0.18", "24 0.18", "25 0.66", "26 -0.15", "27 1.2", "28 0.81", "29 -0.15", "3 -0.34", "30 -0.15", "31 0.28", "35 0.27", "38 0.15", "4 -0.43", "45 0.15", "46 0.15", "47 0.15", "5 -0.43", "6 -0.57", "7 -0.57", "8 -0.57", "9 0.05" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1, 10, 1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 10 cation", "1 10 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "3 9 11 18 cation", "5 10 12 14 15 16 rings", "5 9 11 13 18 19 rings", "6 13 19 22 26 29 30 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 13 } }