PC-Compound ::= { id { id cid 60193884 }, 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, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79 }, element { 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 36, 37, 37, 38, 39, 39, 40 }, aid2 { 9, 17, 15, 22, 74, 38, 79, 10, 12, 15, 11, 24, 25, 14, 21, 26, 9, 10, 13, 41, 11, 42, 43, 44, 45, 46, 22, 23, 47, 48, 49, 50, 15, 16, 18, 19, 20, 51, 52, 20, 27, 21, 28, 29, 30, 53, 54, 55, 56, 57, 31, 58, 59, 60, 61, 62, 63, 64, 65, 32, 66, 33, 67, 34, 68, 35, 69, 36, 37, 34, 71, 35, 70, 72, 73, 38, 75, 39, 76, 40, 40, 77, 78 }, order { single, single, 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, double, single, single, single, single, single, single, double, 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, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 13, bottom 10, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 8, bottom 11, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 5, top 23, bottom 22, below 47, parity counterclockwise, 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, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79 }, conformers { { x { { -3627, 10, -4 }, { -3673, 10, -3 }, { -20129, 10, -4 }, { 56302, 10, -4 }, { -15411, 10, -4 }, { 3273, 10, -3 }, { -20242, 10, -4 }, { 8713, 10, -4 }, { 9535, 10, -4 }, { -1454, 10, -4 }, { 18806, 10, -4 }, { -18175, 10, -4 }, { 22406, 10, -4 }, { -23661, 10, -4 }, { -25911, 10, -4 }, { -25334, 10, -4 }, { -5288, 10, -4 }, { -29226, 10, -4 }, { -22487, 10, -4 }, { -19918, 10, -4 }, { -19293, 10, -4 }, { -22209, 10, -4 }, { -29013, 10, -4 }, { 3637, 10, -3 }, { 41549, 10, -4 }, { -1908, 10, -3 }, { -4268, 10, -3 }, { -22311, 10, -4 }, { -24473, 10, -4 }, { -15933, 10, -4 }, { 48273, 10, -4 }, { -46967, 10, -4 }, { -18954, 10, -4 }, { -37882, 10, -4 }, { -15817, 10, -4 }, { 46761, 10, -4 }, { 60812, 10, -4 }, { 57785, 10, -4 }, { 71837, 10, -4 }, { 70325, 10, -4 }, { 559, 10, -3 }, { 1277, 10, -3 }, { 975, 10, -4 }, { -47, 10, -3 }, { 16491, 10, -4 }, { 16817, 10, -4 }, { -9131, 10, -4 }, { 21405, 10, -4 }, { 29454, 10, -4 }, { 26709, 10, -4 }, { 556, 10, -4 }, { -1644, 10, -4 }, { -32732, 10, -4 }, { -1611, 10, -3 }, { -38873, 10, -4 }, { -26376, 10, -4 }, { -30107, 10, -4 }, { 28276, 10, -4 }, { 38181, 10, -4 }, { 40845, 10, -4 }, { 52001, 10, -4 }, { 38995, 10, -4 }, { -24388, 10, -4 }, { -23674, 10, -4 }, { -849, 10, -3 }, { -49947, 10, -4 }, { -24729, 10, -4 }, { -17547, 10, -4 }, { -13447, 10, -4 }, { -18799, 10, -4 }, { -574, 10, -2 }, { -41222, 10, -4 }, { -13233, 10, -4 }, { -22669, 10, -4 }, { 36992, 10, -4 }, { 62135, 10, -4 }, { 81599, 10, -4 }, { 78993, 10, -4 }, { 64934, 10, -4 } }, y { { 12185, 10, -4 }, { 14052, 10, -4 }, { 52272, 10, -4 }, { -18981, 10, -4 }, { 16305, 10, -4 }, { 17108, 10, -4 }, { -14487, 10, -4 }, { 19011, 10, -4 }, { 12478, 10, -4 }, { 11734, 10, -4 }, { 20219, 10, -4 }, { 30079, 10, -4 }, { 19092, 10, -4 }, { -5199, 10, -4 }, { 8885, 10, -4 }, { -1217, 10, -3 }, { 2128, 10, -4 }, { -5807, 10, -4 }, { -25943, 10, -4 }, { 1062, 10, -4 }, { -27069, 10, -4 }, { 38505, 10, -4 }, { 30285, 10, -4 }, { 4074, 10, -4 }, { 27534, 10, -4 }, { -11772, 10, -4 }, { -6597, 10, -4 }, { -37577, 10, -4 }, { 7265, 10, -4 }, { -39257, 10, -4 }, { -1926, 10, -4 }, { -461, 10, -4 }, { -49839, 10, -4 }, { 6496, 10, -4 }, { -50644, 10, -4 }, { -7737, 10, -4 }, { -1685, 10, -4 }, { -13304, 10, -4 }, { -7253, 10, -4 }, { -13061, 10, -4 }, { 29447, 10, -4 }, { 2104, 10, -4 }, { 13363, 10, -4 }, { 1031, 10, -4 }, { 18399, 10, -4 }, { 3093, 10, -3 }, { 34319, 10, -4 }, { 22722, 10, -4 }, { 25926, 10, -4 }, { 9078, 10, -4 }, { 4648, 10, -4 }, { -7577, 10, -4 }, { 37321, 10, -4 }, { 36083, 10, -4 }, { 27255, 10, -4 }, { 23666, 10, -4 }, { 40399, 10, -4 }, { -3276, 10, -4 }, { 4769, 10, -4 }, { 28402, 10, -4 }, { 25721, 10, -4 }, { 37267, 10, -4 }, { -19599, 10, -4 }, { -2203, 10, -4 }, { -11839, 10, -4 }, { -11912, 10, -4 }, { -37114, 10, -4 }, { 12741, 10, -4 }, { -39974, 10, -4 }, { -58824, 10, -4 }, { -1072, 10, -4 }, { 11321, 10, -4 }, { -60266, 10, -4 }, { 57303, 10, -4 }, { -8193, 10, -4 }, { 2809, 10, -4 }, { -7064, 10, -4 }, { -17364, 10, -4 }, { -22322, 10, -4 } }, z { { 9847, 10, -4 }, { -8855, 10, -4 }, { -12386, 10, -4 }, { -21929, 10, -4 }, { -17519, 10, -4 }, { 10797, 10, -4 }, { -18625, 10, -4 }, { -9908, 10, -4 }, { 4168, 10, -4 }, { -19112, 10, -4 }, { 13573, 10, -4 }, { -21526, 10, -4 }, { -1685, 10, -3 }, { -9054, 10, -4 }, { -11734, 10, -4 }, { 2835, 10, -4 }, { 19826, 10, -4 }, { 15313, 10, -4 }, { 361, 10, -4 }, { 23376, 10, -4 }, { -13165, 10, -4 }, { -9444, 10, -4 }, { -32227, 10, -4 }, { 16424, 10, -4 }, { 16119, 10, -4 }, { -32835, 10, -4 }, { 19236, 10, -4 }, { 8335, 10, -4 }, { 35127, 10, -4 }, { -19161, 10, -4 }, { 9426, 10, -4 }, { 30992, 10, -4 }, { 2487, 10, -4 }, { 38908, 10, -4 }, { -1106, 10, -3 }, { -3164, 10, -4 }, { 15535, 10, -4 }, { -9648, 10, -4 }, { 9053, 10, -4 }, { -354, 10, -3 }, { -8726, 10, -4 }, { 2732, 10, -4 }, { -29684, 10, -4 }, { -17303, 10, -4 }, { 24135, 10, -4 }, { 12127, 10, -4 }, { -26071, 10, -4 }, { -2715, 10, -3 }, { -12071, 10, -4 }, { -17383, 10, -4 }, { 28738, 10, -4 }, { 16251, 10, -4 }, { -6715, 10, -4 }, { -679, 10, -4 }, { -28602, 10, -4 }, { -40554, 10, -4 }, { -36301, 10, -4 }, { 15537, 10, -4 }, { 27245, 10, -4 }, { 27024, 10, -4 }, { 13424, 10, -4 }, { 11769, 10, -4 }, { -38333, 10, -4 }, { -35344, 10, -4 }, { -35511, 10, -4 }, { 1313, 10, -3 }, { 18916, 10, -4 }, { 41478, 10, -4 }, { -29697, 10, -4 }, { 8597, 10, -4 }, { 33944, 10, -4 }, { 48048, 10, -4 }, { -15407, 10, -4 }, { -4461, 10, -4 }, { -7883, 10, -4 }, { 25341, 10, -4 }, { 1381, 10, -3 }, { -8483, 10, -4 }, { -24918, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03967C5C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1256593, 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 { 55911, 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 { "10290309 65 18194690272171718430", "10305334 12 17273714077789766003", "10928967 22 18334010606150296026", "11387372 6 17844830117709793982", "11607047 403 18118684315177936553", "12156800 1 16376397055362904921", "12608794 3 18341625805950040709", "13135754 10 17676779668981625441", "13690498 29 18260550043817182980", "14114206 34 16371548384787454596", "14856354 85 17168152195489464544", "14950920 106 17916586591194434538", "15361156 5 17749382715671914764", "15484559 13 16957566985545113333", "20764821 26 17605844835561873050", "22907989 373 13985202467241386011", "3383291 50 18335126575743980111", "469060 322 18041003972366515746", "5080951 261 17678431144658588444", "508706 21 18338782482177302278" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 78476, 10, -2 }, { 1216, 10, -2 }, { 557, 10, -2 }, { 376, 10, -2 }, { 3025, 10, -2 }, { 277, 10, -2 }, { -111, 10, -2 }, { 416, 10, -2 }, { -461, 10, -2 }, { -542, 10, -2 }, { 399, 10, -2 }, { -461, 10, -2 }, { -159, 10, -2 }, { 169, 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 { 1696566, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4307, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 56, 24, 2, 41, 19, 7, 51, 57, 34, 54, 9, 17, 25, 28, 49, 10, 42, 21, 22, 14, 16, 36, 32, 20, 18, 4, 15, 43, 46, 3, 44, 39, 30, 48, 59, 23, 53, 50, 29, 58, 6, 47, 26, 37, 40, 11, 5, 33, 55, 52, 31, 38, 35, 45, 13, 27, 12, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "50", "1 -0.56", "10 0.3", "11 0.27", "12 0.3", "14 -0.24", "15 0.71", "16 -0.05", "17 0.42", "18 0.05", "2 -0.57", "20 -0.14", "21 -0.15", "22 0.28", "24 0.41", "25 0.27", "26 0.26", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.68", "30 -0.15", "31 -0.14", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 0.08", "39 -0.15", "4 -0.53", "40 -0.15", "5 -0.66", "6 -0.81", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 0.05", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "74 0.4", "75 0.15", "76 0.15", "77 0.15", "78 0.15", "79 0.45", "9 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 72, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 donor", "1 6 cation", "1 7 cation", "5 7 14 16 19 21 rings", "6 18 20 27 29 32 34 rings", "6 19 21 28 30 33 35 rings", "6 31 36 37 38 39 40 rings" } } }, count { heavy-atom 40, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } }