PC-Compounds ::= { { id { id cid 2236 }, 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 }, element { o, o, o, o, o, o, o, 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 }, charge { { aid 6, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 25, 25, 25 }, aid2 { 12, 21, 16, 21, 20, 25, 24, 36, 24, 8, 8, 14, 10, 11, 12, 14, 15, 13, 19, 16, 17, 20, 17, 18, 24, 18, 26, 27, 22, 28, 23, 29, 30, 23, 31, 32, 33, 34, 35 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, double, double, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 7492, 10, -4 }, { 31215, 10, -4 }, { -42089, 10, -4 }, { 32135, 10, -4 }, { 32128, 10, -4 }, { 6305, 10, -4 }, { 7243, 10, -4 }, { 4685, 10, -4 }, { 1549, 10, -4 }, { 7651, 10, -4 }, { -1292, 10, -3 }, { 10661, 10, -4 }, { -20551, 10, -4 }, { -284, 10, -4 }, { 21706, 10, -4 }, { 24372, 10, -4 }, { -14143, 10, -4 }, { 30189, 10, -4 }, { -2032, 10, -3 }, { -34589, 10, -4 }, { 20425, 10, -4 }, { -3429, 10, -3 }, { -41433, 10, -4 }, { 29023, 10, -4 }, { -46159, 10, -4 }, { -1994, 10, -3 }, { 40984, 10, -4 }, { -15396, 10, -4 }, { 21658, 10, -4 }, { 20892, 10, -4 }, { -39521, 10, -4 }, { -52282, 10, -4 }, { -51085, 10, -4 }, { -37579, 10, -4 }, { -53308, 10, -4 }, { 3703, 10, -3 } }, y { { 33753, 10, -4 }, { 30524, 10, -4 }, { -12393, 10, -4 }, { -21545, 10, -4 }, { -23651, 10, -4 }, { -33865, 10, -4 }, { -3347, 10, -3 }, { -28044, 10, -4 }, { 9686, 10, -4 }, { -3186, 10, -4 }, { 10605, 10, -4 }, { 20454, 10, -4 }, { -1366, 10, -4 }, { -14655, 10, -4 }, { -4677, 10, -4 }, { 18765, 10, -4 }, { -13767, 10, -4 }, { 6331, 10, -4 }, { 22711, 10, -4 }, { -97, 10, -3 }, { 39987, 10, -4 }, { 22982, 10, -4 }, { 11129, 10, -4 }, { -17345, 10, -4 }, { -17991, 10, -4 }, { -22979, 10, -4 }, { 5292, 10, -4 }, { 32369, 10, -4 }, { 4648, 10, -3 }, { 4616, 10, -3 }, { 32501, 10, -4 }, { 11374, 10, -4 }, { -27549, 10, -4 }, { -19793, 10, -4 }, { -11362, 10, -4 }, { -30045, 10, -4 } }, z { { -51, 10, -3 }, { -1476, 10, -4 }, { 2438, 10, -4 }, { 12004, 10, -4 }, { -10628, 10, -4 }, { -10239, 10, -4 }, { 11691, 10, -4 }, { 714, 10, -4 }, { 168, 10, -4 }, { 137, 10, -4 }, { 771, 10, -4 }, { -415, 10, -4 }, { 1316, 10, -4 }, { 685, 10, -4 }, { -441, 10, -4 }, { -975, 10, -4 }, { 1266, 10, -4 }, { -1005, 10, -4 }, { 865, 10, -4 }, { 191, 10, -3 }, { -118, 10, -3 }, { 1456, 10, -4 }, { 1983, 10, -4 }, { -529, 10, -4 }, { -10006, 10, -4 }, { 1773, 10, -4 }, { -1453, 10, -4 }, { 475, 10, -4 }, { 7563, 10, -4 }, { -10223, 10, -4 }, { 1506, 10, -4 }, { 2454, 10, -4 }, { -8015, 10, -4 }, { -1656, 10, -3 }, { -14983, 10, -4 }, { 11903, 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 "000008BC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 113997, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 66328, 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 { "10319926 262 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17760943131292859963", "221490 88 18409457985402727747", "2255824 54 18410296899784473184", "23184049 29 17327739500774942242", "2334 1 18410294713767516800", "23366157 5 18186523228200587172", "23559900 14 18340761559756582137", "2748010 2 18410290277129590556", "314173 41 18194409896135877037", "335352 9 18194403286582440757", "34934 24 18049718521239180003", "350125 39 18410295847480900225", "352729 6 17832711553149475481", "5104073 3 18410578370972697665", "5939293 188 18338797806298360322", "6443956 14 18265339404139463684", "7364860 26 18411422795264674605", "7832392 63 18195808462342290497", "9709674 26 18409736187662000507", "9981440 41 17977097191195262128" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46842, 10, -2 }, { 69, 10, -1 }, { 47, 10, -1 }, { 8, 10, -1 }, { 572, 10, -2 }, { 72, 10, -2 }, { 0, 10, 0 }, { -18, 10, -2 }, { 51, 10, -2 }, { -315, 10, -2 }, { 15, 10, -2 }, { -7, 10, -2 }, { -49, 10, -2 }, { -57, 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 { 106918, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2424, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 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 { "27", "1 -0.36", "12 0.08", "14 0.13", "15 0.09", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.08", "21 0.56", "22 -0.15", "23 -0.15", "24 0.63", "25 0.28", "26 0.15", "27 0.15", "28 0.15", "3 -0.36", "31 0.15", "32 0.15", "36 0.5", "4 -0.65", "5 -0.57", "6 -0.52", "7 -0.52", "8 0.91" } }, { 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 { 36, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "3 4 5 24 anion", "5 1 2 12 16 21 rings", "6 11 13 19 20 22 23 rings", "6 9 10 11 13 14 17 rings", "6 9 10 12 15 16 18 rings" } } }, count { heavy-atom 25, 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 1 } } }