PC-Compounds ::= { { id { id cid 32702747 }, 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 }, element { s, o, o, 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, 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 }, charge { { aid 2, value -1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 18, 18, 18, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 31, 31, 32 }, aid2 { 19, 23, 30, 30, 6, 7, 8, 19, 24, 11, 33, 34, 12, 13, 18, 35, 36, 15, 16, 17, 14, 15, 19, 21, 22, 16, 37, 17, 38, 20, 39, 40, 41, 42, 43, 44, 45, 46, 30, 47, 48, 25, 49, 26, 50, 24, 28, 29, 27, 51, 27, 52, 55, 31, 53, 32, 54, 32, 56, 57 }, order { single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 10, ltop 14, lbottom 19, right 15, rtop 9, rbottom 41, parity same, 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 }, conformers { { x { { -42812, 10, -4 }, { -2369, 10, -4 }, { -2807, 10, -4 }, { 42933, 10, -4 }, { -43987, 10, -4 }, { 50482, 10, -4 }, { 2888, 10, -3 }, { 50015, 10, -4 }, { 1086, 10, -4 }, { -20967, 10, -4 }, { 52616, 10, -4 }, { 21171, 10, -4 }, { 22691, 10, -4 }, { -14414, 10, -4 }, { -13551, 10, -4 }, { 7274, 10, -4 }, { 8794, 10, -4 }, { 51186, 10, -4 }, { -35727, 10, -4 }, { -11487, 10, -4 }, { 43307, 10, -4 }, { 63905, 10, -4 }, { -5846, 10, -3 }, { -57065, 10, -4 }, { 45287, 10, -4 }, { 65885, 10, -4 }, { 56574, 10, -4 }, { -7106, 10, -3 }, { -68711, 10, -4 }, { -4958, 10, -4 }, { -82424, 10, -4 }, { -81287, 10, -4 }, { 45538, 10, -4 }, { 60221, 10, -4 }, { 60074, 10, -4 }, { 45032, 10, -4 }, { 25817, 10, -4 }, { 28548, 10, -4 }, { -5149, 10, -4 }, { -20917, 10, -4 }, { -18443, 10, -4 }, { 1396, 10, -4 }, { 4115, 10, -4 }, { 56721, 10, -4 }, { 56462, 10, -4 }, { 41318, 10, -4 }, { -20824, 10, -4 }, { -488, 10, -3 }, { 34474, 10, -4 }, { 71249, 10, -4 }, { 38035, 10, -4 }, { 74677, 10, -4 }, { -72024, 10, -4 }, { -67939, 10, -4 }, { 58114, 10, -4 }, { -92274, 10, -4 }, { -90238, 10, -4 } }, y { { -6374, 10, -4 }, { 40937, 10, -4 }, { 33727, 10, -4 }, { -18273, 10, -4 }, { -561, 10, -4 }, { -10218, 10, -4 }, { -17238, 10, -4 }, { -27351, 10, -4 }, { -15152, 10, -4 }, { -3147, 10, -4 }, { 3629, 10, -4 }, { -20129, 10, -4 }, { -13305, 10, -4 }, { 9711, 10, -4 }, { -14053, 10, -4 }, { -19088, 10, -4 }, { -12261, 10, -4 }, { -41029, 10, -4 }, { -303, 10, -3 }, { 19574, 10, -4 }, { 13677, 10, -4 }, { 6427, 10, -4 }, { -441, 10, -3 }, { -1316, 10, -4 }, { 26524, 10, -4 }, { 19274, 10, -4 }, { 29321, 10, -4 }, { -5525, 10, -4 }, { 728, 10, -4 }, { 32754, 10, -4 }, { -3454, 10, -4 }, { -368, 10, -4 }, { -9662, 10, -4 }, { -14839, 10, -4 }, { -23553, 10, -4 }, { -28308, 10, -4 }, { -23307, 10, -4 }, { -10903, 10, -4 }, { 7606, 10, -4 }, { 14533, 10, -4 }, { -23258, 10, -4 }, { -21395, 10, -4 }, { -9169, 10, -4 }, { -47847, 10, -4 }, { -40471, 10, -4 }, { -45396, 10, -4 }, { 22118, 10, -4 }, { 14921, 10, -4 }, { 11645, 10, -4 }, { -1296, 10, -4 }, { 34345, 10, -4 }, { 21455, 10, -4 }, { -7932, 10, -4 }, { 3145, 10, -4 }, { 39323, 10, -4 }, { -4271, 10, -4 }, { 121, 10, -3 } }, z { { 14655, 10, -4 }, { 10098, 10, -4 }, { -11577, 10, -4 }, { -1127, 10, -4 }, { -10445, 10, -4 }, { -10517, 10, -4 }, { -512, 10, -4 }, { 7679, 10, -4 }, { 7, 10, -2 }, { -1499, 10, -4 }, { -506, 10, -3 }, { -11773, 10, -4 }, { 11354, 10, -4 }, { -6177, 10, -4 }, { 1341, 10, -4 }, { -11166, 10, -4 }, { 11961, 10, -4 }, { 1233, 10, -4 }, { -549, 10, -4 }, { 5148, 10, -4 }, { -7699, 10, -4 }, { 2641, 10, -4 }, { 7683, 10, -4 }, { -588, 10, -3 }, { -2636, 10, -4 }, { 7703, 10, -4 }, { 5067, 10, -4 }, { 13778, 10, -4 }, { -13595, 10, -4 }, { 843, 10, -4 }, { 5918, 10, -4 }, { -7592, 10, -4 }, { -20299, 10, -4 }, { -12617, 10, -4 }, { 9818, 10, -4 }, { 17394, 10, -4 }, { -21071, 10, -4 }, { 2019, 10, -3 }, { -11659, 10, -4 }, { -13605, 10, -4 }, { 4482, 10, -4 }, { -20018, 10, -4 }, { 21276, 10, -4 }, { 7765, 10, -4 }, { -8347, 10, -4 }, { -634, 10, -4 }, { 10321, 10, -4 }, { 12557, 10, -4 }, { -13696, 10, -4 }, { 4759, 10, -4 }, { -4688, 10, -4 }, { 13696, 10, -4 }, { 2432, 10, -3 }, { -24158, 10, -4 }, { 901, 10, -3 }, { 10439, 10, -4 }, { -13547, 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 "01F3011B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1007875, 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 { 45798, 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 { "10006869 2 18412258441893141726", "10638233 991 18202285805616369353", "12107698 1 18338233748544349362", "12166972 35 17676777478516429063", "12516196 113 18411139121945021495", "12838862 33 18268696363980338376", "13533116 47 18334016051978909790", "13560911 43 18335698309464859680", "13617811 41 18342169011749697824", "14461889 52 17240489134432608787", "14725015 67 18335692850387827272", "14840074 17 18060136561458254725", "14849402 71 18342462595151423049", "15183329 4 14907908184237735115", "15276724 80 18341049631892607013", "15890870 6 18336830918274518964", "16992787 43 18341051912373041553", "20157964 124 18411418415041662966", "20554085 129 16660355992107207481", "20721686 56 18408325484041610553", "21521721 280 18412548717110772531", "21792934 111 18335692810978097857", "23522609 53 17560539342900724611", "24771750 20 17755313601403433237", "34797466 226 17988650678880373542", "394071 54 18271817855573256521", "397830 11 18114471166297146227", "4093350 32 17846787308056183982", "437795 51 18334295405125179521", "5372103 7 15122368022768788890", "58083652 198 18411135802061792249", "9962374 69 18339350882429105598" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64069, 10, -2 }, { 2151, 10, -2 }, { 397, 10, -2 }, { 126, 10, -2 }, { 2588, 10, -2 }, { 191, 10, -2 }, { -4, 10, -2 }, { -28, 10, -2 }, { -76, 10, -2 }, { -829, 10, -2 }, { -35, 10, -2 }, { 9, 10, -1 }, { -11, 10, -2 }, { 63, 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 { 1369189, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3563, 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, 20, 104, 68, 79, 108, 54, 101, 85, 97, 55, 121, 62, 58, 99, 64, 120, 88, 43, 87, 47, 24, 14, 115, 117, 69, 103, 107, 59, 78, 71, 39, 96, 81, 114, 110, 89, 92, 83, 19, 100, 72, 113, 67, 93, 98, 30, 119, 90, 106, 75, 82, 116, 23, 102, 61, 32, 50, 95, 52, 41, 8, 13, 35, 76, 42, 29, 11, 86, 109, 91, 70, 105, 77, 60, 48, 28, 25, 112, 56, 38, 80, 5, 63, 74, 53, 40, 57, 84, 94, 44, 21, 27, 33, 18, 12, 46, 66, 22, 51, 34, 45, 16, 37, 118, 36, 49, 7, 65, 111, 26, 15, 4, 3, 73, 6, 17, 9, 2, 10, 31 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.08", "10 -0.09", "11 -0.14", "12 -0.15", "13 -0.15", "14 0.14", "15 -0.18", "16 -0.15", "17 -0.15", "19 0.33", "2 -0.9", "20 -0.11", "21 -0.15", "22 -0.15", "23 0.04", "24 0.23", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.9", "30 0.91", "31 -0.15", "32 -0.15", "37 0.15", "38 0.15", "4 -0.84", "41 0.15", "42 0.15", "43 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 0.51", "7 0.1", "8 0.37", "9 0.03" } }, { 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "3 2 3 30 anion", "5 1 5 19 23 24 rings", "6 11 21 22 25 26 27 rings", "6 23 24 28 29 31 32 rings", "6 7 9 12 13 16 17 rings" } } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }