PC-Compounds ::= { { id { id cid 25162000 }, 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 }, element { s, f, f, f, 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, 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, 1, 1, 2, 3, 4, 5, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 14, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 29, 29, 30 }, aid2 { 6, 7, 10, 21, 28, 28, 28, 16, 11, 17, 18, 12, 16, 34, 15, 47, 12, 13, 31, 32, 33, 19, 20, 15, 16, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 22, 45, 23, 46, 24, 26, 25, 48, 25, 49, 27, 28, 50, 29, 51, 30, 52, 30, 53, 54 }, order { double, double, 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, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 8, top 12, bottom 13, below 31, 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 }, conformers { { x { { 33167, 10, -4 }, { 1162, 10, -4 }, { 16361, 10, -4 }, { 3936, 10, -4 }, { 7908, 10, -4 }, { 3266, 10, -3 }, { 44755, 10, -4 }, { -2893, 10, -3 }, { -13336, 10, -4 }, { 19195, 10, -4 }, { -22699, 10, -4 }, { -20686, 10, -4 }, { -30707, 10, -4 }, { 5546, 10, -4 }, { 19388, 10, -4 }, { 5, 10, -2 }, { -19199, 10, -4 }, { -40484, 10, -4 }, { -28396, 10, -4 }, { -40367, 10, -4 }, { 31112, 10, -4 }, { -35744, 10, -4 }, { -47715, 10, -4 }, { 20628, 10, -4 }, { -45402, 10, -4 }, { 40212, 10, -4 }, { 19245, 10, -4 }, { 10724, 10, -4 }, { 38827, 10, -4 }, { 28345, 10, -4 }, { -1279, 10, -3 }, { -14933, 10, -4 }, { -29884, 10, -4 }, { -18654, 10, -4 }, { 5702, 10, -4 }, { -1523, 10, -4 }, { 22476, 10, -4 }, { 26603, 10, -4 }, { -10432, 10, -4 }, { -15803, 10, -4 }, { -23611, 10, -4 }, { -47972, 10, -4 }, { -45729, 10, -4 }, { -38016, 10, -4 }, { -21079, 10, -4 }, { -42672, 10, -4 }, { 12312, 10, -4 }, { -33979, 10, -4 }, { -55261, 10, -4 }, { -51136, 10, -4 }, { 48478, 10, -4 }, { 1117, 10, -3 }, { 45907, 10, -4 }, { 27266, 10, -4 } }, y { { 15606, 10, -4 }, { -3079, 10, -4 }, { 12371, 10, -4 }, { 10339, 10, -4 }, { -8583, 10, -4 }, { 22691, 10, -4 }, { 16899, 10, -4 }, { -23081, 10, -4 }, { 601, 10, -4 }, { 19117, 10, -4 }, { -10573, 10, -4 }, { -10891, 10, -4 }, { 1435, 10, -4 }, { 14045, 10, -4 }, { 17808, 10, -4 }, { 762, 10, -4 }, { -33969, 10, -4 }, { -26261, 10, -4 }, { 681, 10, -3 }, { 7096, 10, -4 }, { -1633, 10, -4 }, { 17843, 10, -4 }, { 18129, 10, -4 }, { -6259, 10, -4 }, { 23501, 10, -4 }, { -10669, 10, -4 }, { -19919, 10, -4 }, { 3147, 10, -4 }, { -24329, 10, -4 }, { -28953, 10, -4 }, { -9578, 10, -4 }, { -19691, 10, -4 }, { -11044, 10, -4 }, { 8785, 10, -4 }, { 13284, 10, -4 }, { 22005, 10, -4 }, { 2738, 10, -3 }, { 10142, 10, -4 }, { -31565, 10, -4 }, { -36687, 10, -4 }, { -4296, 10, -3 }, { -1831, 10, -3 }, { -34791, 10, -4 }, { -29388, 10, -4 }, { 241, 10, -3 }, { 325, 10, -3 }, { 25688, 10, -4 }, { 21996, 10, -4 }, { 22521, 10, -4 }, { 3208, 10, -3 }, { -7408, 10, -4 }, { -23745, 10, -4 }, { -31367, 10, -4 }, { -39589, 10, -4 } }, z { { -133, 10, -4 }, { 24685, 10, -4 }, { 25529, 10, -4 }, { 7799, 10, -4 }, { -20625, 10, -4 }, { 12514, 10, -4 }, { -8761, 10, -4 }, { 1942, 10, -4 }, { -22534, 10, -4 }, { -914, 10, -3 }, { -2552, 10, -4 }, { -17783, 10, -4 }, { 2176, 10, -4 }, { -28975, 10, -4 }, { -23885, 10, -4 }, { -23557, 10, -4 }, { 1642, 10, -4 }, { -6407, 10, -4 }, { 14839, 10, -4 }, { -6145, 10, -4 }, { 3193, 10, -4 }, { 19182, 10, -4 }, { -1802, 10, -4 }, { 11148, 10, -4 }, { 10861, 10, -4 }, { -2297, 10, -4 }, { 1361, 10, -3 }, { 17193, 10, -4 }, { 165, 10, -4 }, { 8119, 10, -4 }, { 209, 10, -3 }, { -2084, 10, -3 }, { -23693, 10, -4 }, { -25347, 10, -4 }, { -39907, 10, -4 }, { -26329, 10, -4 }, { -28207, 10, -4 }, { -26901, 10, -4 }, { 7751, 10, -4 }, { -8399, 10, -4 }, { 6106, 10, -4 }, { -6715, 10, -4 }, { -1902, 10, -4 }, { -16611, 10, -4 }, { 21517, 10, -4 }, { -16013, 10, -4 }, { -5265, 10, -4 }, { 2906, 10, -3 }, { -8262, 10, -4 }, { 14249, 10, -4 }, { -8535, 10, -4 }, { 19787, 10, -4 }, { -4113, 10, -4 }, { 10035, 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 "017FF11000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 620004, 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 { 40614, 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 { "11552529 35 18268702982181998687", "12160290 23 14547022186853863725", "12467345 10 18409735070669634713", "12553582 1 16008745797208682359", "12596599 1 17895466033381378187", "12633257 1 18266169544013890562", "12788726 201 17131284441218678513", "13224815 77 16153417372290592943", "133893 2 16227177109450423439", "13583140 156 18201716318390732145", "13726171 33 17201943593646624288", "14251764 3 14548441497498991297", "144659 39 17917727806596010569", "14957384 54 17704067421558312156", "15219462 58 18057025007960346323", "15238133 3 17917144975349674058", "15484559 13 15657140429730924692", "15721738 202 17606408915128538859", "17349148 13 14405179573527850855", "17921350 177 17203325654229907944", "17974551 9 18201710726274617642", "20691752 17 17240757393784276042", "21033648 29 18118949322648966081", "22393880 68 18200882871845148408", "23559900 14 17844543114297797150", "25222932 49 17196275757704065567", "35225 105 17988627593800383485", "3633792 109 18261655014501419335", "6287921 2 17896054293424315114", "8509985 295 17631165295073384853" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56686, 10, -2 }, { 892, 10, -2 }, { 336, 10, -2 }, { 26, 10, -1 }, { 349, 10, -2 }, { 193, 10, -2 }, { -65, 10, -2 }, { -151, 10, -2 }, { 165, 10, -2 }, { -5, 10, -2 }, { -6, 10, -2 }, { 0, 10, 0 }, { -122, 10, -2 }, { -185, 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 { 1176374, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3261, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 47, 42, 29, 58, 116, 146, 38, 20, 141, 81, 10, 13, 43, 139, 137, 36, 86, 152, 122, 50, 87, 142, 145, 66, 46, 157, 32, 161, 91, 155, 65, 156, 115, 76, 149, 54, 80, 26, 136, 24, 68, 111, 94, 126, 125, 14, 3, 56, 48, 120, 12, 132, 153, 138, 53, 144, 30, 158, 23, 8, 77, 39, 92, 110, 18, 97, 55, 123, 52, 45, 159, 140, 70, 96, 85, 22, 147, 113, 5, 107, 40, 101, 118, 112, 2, 98, 74, 79, 104, 117, 119, 75, 6, 103, 105, 135, 88, 143, 49, 60, 134, 106, 129, 100, 19, 31, 41, 28, 73, 151, 9, 51, 133, 35, 95, 44, 63, 61, 93, 27, 67, 148, 64, 59, 99, 7, 78, 131, 121, 84, 69, 128, 25, 17, 72, 62, 82, 124, 150, 57, 154, 21, 109, 90, 89, 4, 114, 127, 11, 160, 108, 130, 83, 16, 102, 37, 71, 34, 15, 33 } } } } }, 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 1.45", "10 -0.91", "11 0.41", "12 0.3", "13 -0.14", "14 0.06", "15 0.36", "16 0.57", "17 0.27", "18 0.27", "19 -0.15", "2 -0.34", "20 -0.15", "21 -0.01", "22 -0.15", "23 -0.15", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 1.16", "29 -0.15", "3 -0.34", "30 -0.15", "34 0.37", "4 -0.34", "45 0.15", "46 0.15", "47 0.42", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.65", "7 -0.65", "8 -0.81", "9 -0.73" } }, { 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 { 11, 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 { "8", "1 10 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 cation", "1 9 donor", "6 13 19 20 22 23 25 rings", "6 21 24 26 27 29 30 rings" } } }, count { heavy-atom 30, 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 } } }