PC-Compounds ::= { { id { id cid 55811838 }, 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 }, element { s, f, f, f, o, o, o, o, n, n, n, 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, 3, 4, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 14, 14, 14, 17, 17, 18, 18, 18, 19, 19, 20, 21, 22, 23, 25, 25, 25, 27, 27, 27, 28, 28, 28 }, aid2 { 15, 20, 26, 26, 26, 21, 27, 22, 28, 16, 24, 13, 15, 16, 18, 36, 24, 25, 40, 13, 16, 29, 30, 20, 15, 17, 19, 21, 33, 24, 31, 32, 23, 34, 35, 22, 23, 37, 26, 38, 39, 41, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, 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 }, conformers { { x { { 21235, 10, -4 }, { -42122, 10, -4 }, { -57737, 10, -4 }, { -3864, 10, -3 }, { 34375, 10, -4 }, { 48828, 10, -4 }, { -16151, 10, -4 }, { -21471, 10, -4 }, { 7873, 10, -4 }, { -27843, 10, -4 }, { -41117, 10, -4 }, { -9015, 10, -4 }, { 2553, 10, -4 }, { 25777, 10, -4 }, { 17777, 10, -4 }, { -17809, 10, -4 }, { 26256, 10, -4 }, { -3746, 10, -3 }, { 33032, 10, -4 }, { 8476, 10, -4 }, { 33985, 10, -4 }, { 41241, 10, -4 }, { 40764, 10, -4 }, { -32174, 10, -4 }, { -38841, 10, -4 }, { -444, 10, -2 }, { 26673, 10, -4 }, { 55933, 10, -4 }, { -15112, 10, -4 }, { -5114, 10, -4 }, { -39452, 10, -4 }, { -46685, 10, -4 }, { 20482, 10, -4 }, { 32877, 10, -4 }, { 6024, 10, -4 }, { -28298, 10, -4 }, { 46087, 10, -4 }, { -28089, 10, -4 }, { -43693, 10, -4 }, { -49808, 10, -4 }, { 28143, 10, -4 }, { 15956, 10, -4 }, { 30237, 10, -4 }, { 61434, 10, -4 }, { 63371, 10, -4 }, { 49114, 10, -4 } }, y { { -27218, 10, -4 }, { 41386, 10, -4 }, { 26171, 10, -4 }, { 22069, 10, -4 }, { 16875, 10, -4 }, { 28183, 10, -4 }, { -26641, 10, -4 }, { 1341, 10, -4 }, { -2153, 10, -3 }, { -24535, 10, -4 }, { 8681, 10, -4 }, { -39597, 10, -4 }, { -33126, 10, -4 }, { -5727, 10, -4 }, { -17519, 10, -4 }, { -29698, 10, -4 }, { -1, 10, -3 }, { -14939, 10, -4 }, { -52, 10, -4 }, { -37745, 10, -4 }, { 11383, 10, -4 }, { 17058, 10, -4 }, { 1134, 10, -3 }, { -952, 10, -4 }, { 22881, 10, -4 }, { 28111, 10, -4 }, { 10463, 10, -4 }, { 33349, 10, -4 }, { -45326, 10, -4 }, { -46752, 10, -4 }, { -16368, 10, -4 }, { -16375, 10, -4 }, { -4802, 10, -4 }, { -3843, 10, -4 }, { -46504, 10, -4 }, { -27436, 10, -4 }, { 1524, 10, -3 }, { 24867, 10, -4 }, { 27839, 10, -4 }, { 5724, 10, -4 }, { 16164, 10, -4 }, { 10786, 10, -4 }, { 292, 10, -4 }, { 42169, 10, -4 }, { 26213, 10, -4 }, { 36735, 10, -4 } }, z { { 21028, 10, -4 }, { 7497, 10, -4 }, { 718, 10, -3 }, { 16992, 10, -4 }, { -22437, 10, -4 }, { -156, 10, -3 }, { -21386, 10, -4 }, { 1951, 10, -4 }, { -357, 10, -4 }, { -1426, 10, -4 }, { -8067, 10, -4 }, { -2211, 10, -4 }, { 4934, 10, -4 }, { 4977, 10, -4 }, { 7301, 10, -4 }, { -9606, 10, -4 }, { -7737, 10, -4 }, { -5984, 10, -4 }, { 15453, 10, -4 }, { 165, 10, -2 }, { -9976, 10, -4 }, { 499, 10, -4 }, { 13212, 10, -4 }, { -3626, 10, -4 }, { -6623, 10, -4 }, { 6382, 10, -4 }, { -32587, 10, -4 }, { 9678, 10, -4 }, { 488, 10, -3 }, { -9548, 10, -4 }, { -16652, 10, -4 }, { -282, 10, -4 }, { -15575, 10, -4 }, { 25627, 10, -4 }, { 22339, 10, -4 }, { 83, 10, -2 }, { 2182, 10, -3 }, { -7184, 10, -4 }, { -15086, 10, -4 }, { -12418, 10, -4 }, { -4182, 10, -3 }, { -30342, 10, -4 }, { -34547, 10, -4 }, { 6234, 10, -4 }, { 13381, 10, -4 }, { 17554, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "03539EFE0000000D" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 709349, 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 { 45678, 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 { "10291535 26 17904761433874520130", "10937287 8 18411415098899519155", "11059048 146 18270967847312331577", "11720765 8 17628653959667040814", "12107183 9 18263057991412626482", "12788726 201 17830469619012819623", "13398642 44 18263094231987934101", "13617811 41 18337935897247833197", "13965767 371 18113888330707778476", "14251757 17 17489038157333202910", "14251764 75 18341896256004471185", "151778 21 18194683666316026041", "15475509 35 12288779704031206464", "155225 5 18268143343675002552", "15961568 22 16974472445089317776", "161222 10 18268167472722072228", "16988056 13 17407119855339019535", "21033650 10 18120671372848599222", "21315764 21 15768945540943073933", "235170 7 16772955968131841278", "245318 6 18263651675735162461", "38570 142 16589730061341207654", "469060 322 18044953495869569467", "50150288 127 16308578408966630551", "5048184 11 18409728465131369761", "5895379 119 18046072824650483404", "5951187 136 17844535404984656509", "7808743 9 18341325707778740130", "9849439 229 18410572877477468681" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51983, 10, -2 }, { 1136, 10, -2 }, { 591, 10, -2 }, { 21, 10, -1 }, { 247, 10, -2 }, { 92, 10, -2 }, { -126, 10, -2 }, { -1595, 10, -2 }, { 185, 10, -2 }, { 383, 10, -2 }, { 19, 10, -1 }, { -156, 10, -2 }, { -21, 10, -2 }, { -312, 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 { 1080049, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2998, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 13, 74, 82, 81, 24, 110, 88, 43, 67, 53, 84, 38, 105, 89, 91, 86, 65, 72, 83, 103, 59, 106, 98, 56, 25, 44, 11, 55, 87, 73, 34, 95, 33, 2, 4, 10, 51, 85, 47, 80, 78, 100, 14, 27, 37, 69, 93, 20, 46, 62, 7, 60, 36, 107, 50, 101, 18, 32, 30, 63, 109, 23, 64, 97, 66, 57, 90, 58, 61, 19, 99, 42, 54, 79, 16, 28, 40, 111, 29, 22, 17, 21, 52, 31, 96, 48, 45, 26, 92, 39, 49, 5, 68, 70, 104, 94, 76, 102, 15, 77, 35, 41, 9, 8, 6, 75, 3, 71, 108, 12, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.08", "10 -0.73", "11 -0.73", "12 0.24", "13 0.05", "14 0.05", "15 0.33", "16 0.57", "17 -0.15", "18 0.36", "19 -0.15", "2 -0.34", "20 -0.11", "21 0.08", "22 0.08", "23 -0.15", "24 0.57", "25 0.3", "26 1.02", "27 0.28", "28 0.28", "3 -0.34", "33 0.15", "34 0.15", "35 0.15", "36 0.37", "37 0.15", "4 -0.34", "40 0.37", "5 -0.36", "6 -0.36", "7 -0.57", "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 { 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 { "9", "1 10 donor", "1 11 donor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "5 1 9 13 15 20 rings", "6 14 17 19 21 22 23 rings" } } }, count { heavy-atom 28, 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 4 } } }