PC-Compounds ::= { { id { id cid 69590777 }, 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 }, element { s, s, f, f, f, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 22, 23, 23, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 30, 32, 32, 32 }, aid2 { 13, 16, 14, 21, 31, 31, 31, 11, 12, 24, 32, 24, 20, 21, 11, 15, 17, 19, 18, 24, 33, 15, 22, 16, 20, 34, 35, 36, 18, 37, 38, 22, 39, 27, 23, 40, 25, 26, 29, 41, 30, 42, 43, 44, 45, 29, 30, 31, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 6, top 18, bottom 24, 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 }, conformers { { x { { 35375, 10, -4 }, { 1423, 10, -4 }, { -51603, 10, -4 }, { -65916, 10, -4 }, { -60425, 10, -4 }, { 29917, 10, -4 }, { 20818, 10, -4 }, { 953, 10, -3 }, { -11528, 10, -4 }, { 34029, 10, -4 }, { 31367, 10, -4 }, { 3205, 10, -3 }, { 33816, 10, -4 }, { 8656, 10, -4 }, { 35254, 10, -4 }, { 22116, 10, -4 }, { 35465, 10, -4 }, { 34523, 10, -4 }, { 29902, 10, -4 }, { 337, 10, -4 }, { -12029, 10, -4 }, { 3114, 10, -3 }, { -22933, 10, -4 }, { 19435, 10, -4 }, { -20896, 10, -4 }, { -35507, 10, -4 }, { 3007, 10, -4 }, { -44, 10, -1 }, { -31428, 10, -4 }, { -4604, 10, -3 }, { -55261, 10, -4 }, { 9408, 10, -4 }, { 40255, 10, -4 }, { 37415, 10, -4 }, { 21949, 10, -4 }, { 24517, 10, -4 }, { 3741, 10, -3 }, { 35956, 10, -4 }, { 27787, 10, -4 }, { 29959, 10, -4 }, { -11308, 10, -4 }, { -37349, 10, -4 }, { 6177, 10, -4 }, { -5967, 10, -4 }, { 10854, 10, -4 }, { -29623, 10, -4 }, { -55802, 10, -4 }, { 11799, 10, -4 }, { 7125, 10, -4 }, { 806, 10, -4 } }, y { { 3624, 10, -3 }, { 19738, 10, -4 }, { -26445, 10, -4 }, { -10582, 10, -4 }, { -15253, 10, -4 }, { -21263, 10, -4 }, { -50184, 10, -4 }, { -36665, 10, -4 }, { 35005, 10, -4 }, { -4276, 10, -4 }, { -8212, 10, -4 }, { -31467, 10, -4 }, { 18913, 10, -4 }, { 34615, 10, -4 }, { 9343, 10, -4 }, { 38483, 10, -4 }, { -14328, 10, -4 }, { -27175, 10, -4 }, { 139, 10, -3 }, { 41347, 10, -4 }, { 23532, 10, -4 }, { 14939, 10, -4 }, { 14101, 10, -4 }, { -39491, 10, -4 }, { 778, 10, -4 }, { 1831, 10, -3 }, { 54517, 10, -4 }, { -4126, 10, -4 }, { -8336, 10, -4 }, { 9197, 10, -4 }, { -13873, 10, -4 }, { -58773, 10, -4 }, { -37765, 10, -4 }, { 124, 10, -2 }, { 4906, 10, -3 }, { 32884, 10, -4 }, { -11339, 10, -4 }, { -34741, 10, -4 }, { -1621, 10, -4 }, { 22256, 10, -4 }, { -3204, 10, -4 }, { 28647, 10, -4 }, { 61797, 10, -4 }, { 58475, 10, -4 }, { 53704, 10, -4 }, { -18683, 10, -4 }, { 12568, 10, -4 }, { -66861, 10, -4 }, { -6311, 10, -3 }, { -53232, 10, -4 } }, z { { 1068, 10, -4 }, { 12299, 10, -4 }, { 3149, 10, -4 }, { 7181, 10, -4 }, { -13273, 10, -4 }, { -12755, 10, -4 }, { 5348, 10, -4 }, { -9601, 10, -4 }, { -4054, 10, -4 }, { 4235, 10, -4 }, { -8916, 10, -4 }, { -2971, 10, -4 }, { -2824, 10, -4 }, { 7774, 10, -4 }, { 7235, 10, -4 }, { 13256, 10, -4 }, { 1465, 10, -3 }, { 11147, 10, -4 }, { -18961, 10, -4 }, { -925, 10, -4 }, { 2342, 10, -4 }, { -1591, 10, -3 }, { 1571, 10, -4 }, { -2997, 10, -4 }, { 5166, 10, -4 }, { -2762, 10, -4 }, { -706, 10, -3 }, { 91, 10, -4 }, { 4426, 10, -4 }, { -3503, 10, -4 }, { -705, 10, -4 }, { 6278, 10, -4 }, { -6576, 10, -4 }, { 17456, 10, -4 }, { 1611, 10, -3 }, { 22359, 10, -4 }, { 24879, 10, -4 }, { 18817, 10, -4 }, { -29188, 10, -4 }, { -23864, 10, -4 }, { 835, 10, -3 }, { -5586, 10, -4 }, { 473, 10, -4 }, { -11925, 10, -4 }, { -14644, 10, -4 }, { 7209, 10, -4 }, { -6885, 10, -4 }, { 13234, 10, -4 }, { -3504, 10, -4 }, { 10157, 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 "0425DEF900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 728973, 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 { 35567, 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 { "10074138 170 17550632919724682768", "10316853 100 17979644751025297687", "10928967 22 17908728153598723898", "11014199 57 17906739107237312810", "11285246 1 17753344066575923987", "114674 6 18270405021897169708", "13150687 139 17899998307108100108", "1361 2 18267584796167742483", "15110567 62 18339929332438456353", "15320467 1 18122342647038471619", "15483637 11 17329710332402317938", "15484559 13 18269279122016487022", "15721738 15 18045482154862316415", "15968369 26 18263060219935987731", "16728300 4 17826195633471104160", "17492 89 18266458689944441298", "19930381 70 18410855464676408233", "20764821 26 17617935180894131623", "20775530 9 17980767030359053782", "21133410 58 18191567835495493135", "21315759 227 18191576450502718790", "23516275 137 16410458022557137708", "23559900 14 18267018362594819817", "25222932 49 18200027477099213541", "325973 47 18409451345436841299", "345986 75 17775573039606117881", "3882209 13 17687427240758776611", "404807 78 17534921980030202746", "463206 1 18050573941011276937", "4756261 7 18191560031761190602", "5309563 4 18341050731066364557", "613672 6 18051953845478975692", "6433294 58 18411982494038330347", "9831232 110 18263081184415118743" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62183, 10, -2 }, { 1079, 10, -2 }, { 826, 10, -2 }, { 129, 10, -2 }, { 1945, 10, -2 }, { 343, 10, -2 }, { -19, 10, -2 }, { 707, 10, -2 }, { -7, 10, -1 }, { -595, 10, -2 }, { 67, 10, -2 }, { -107, 10, -2 }, { -6, 10, -2 }, { -7, 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 { 1334135, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3511, 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, 51, 11, 104, 17, 28, 58, 98, 95, 96, 113, 13, 60, 26, 112, 5, 100, 83, 53, 108, 23, 47, 52, 6, 78, 82, 72, 40, 19, 10, 80, 54, 86, 93, 87, 71, 115, 9, 88, 102, 81, 92, 45, 68, 107, 31, 84, 34, 24, 20, 75, 46, 57, 42, 55, 48, 2, 110, 39, 74, 90, 67, 41, 38, 79, 18, 36, 15, 50, 63, 44, 59, 66, 35, 43, 97, 114, 16, 7, 76, 33, 56, 89, 4, 32, 70, 62, 85, 22, 8, 109, 25, 106, 21, 116, 73, 103, 29, 65, 69, 14, 77, 91, 49, 61, 3, 105, 64, 94, 30, 37, 99, 101, 12, 27, 111 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.33", "10 0.03", "11 0.08", "12 0.48", "13 0.1", "14 -0.14", "15 -0.15", "16 0.41", "17 -0.18", "18 -0.29", "19 -0.15", "2 -0.08", "20 0.05", "21 0.33", "22 -0.15", "23 0.05", "24 0.66", "25 -0.15", "26 -0.15", "27 0.18", "28 -0.14", "29 -0.15", "3 -0.34", "30 -0.15", "31 1.16", "32 0.28", "34 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.34", "40 0.15", "41 0.15", "42 0.15", "46 0.15", "47 0.15", "5 -0.34", "6 -0.36", "7 -0.43", "8 -0.57", "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 { 74, 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 { "7", "1 6 acceptor", "1 8 acceptor", "1 9 acceptor", "5 2 9 14 20 21 rings", "6 10 11 13 15 19 22 rings", "6 23 25 26 28 29 30 rings", "6 6 10 11 12 17 18 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 1 } } }