PC-Compounds ::= { { id { id cid 65712277 }, 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 }, element { o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h }, charge { { aid 3, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 13, 13, 14, 15, 15, 16, 16, 16 }, aid2 { 17, 18, 7, 7, 9, 17, 22, 17, 18, 27, 12, 9, 11, 13, 15, 12, 14, 16, 12, 19, 14, 20, 21, 18, 23, 24, 25, 26 }, order { double, double, single, double, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { -41634, 10, -4 }, { -38075, 10, -4 }, { 37433, 10, -4 }, { 37906, 10, -4 }, { -21102, 10, -4 }, { -4011, 10, -3 }, { 33648, 10, -4 }, { 1159, 10, -4 }, { -13243, 10, -4 }, { 28383, 10, -4 }, { 10591, 10, -4 }, { 24203, 10, -4 }, { 5339, 10, -4 }, { 18951, 10, -4 }, { -18526, 10, -4 }, { 42889, 10, -4 }, { -34762, 10, -4 }, { -3305, 10, -3 }, { 7376, 10, -4 }, { -1869, 10, -4 }, { 22029, 10, -4 }, { -16629, 10, -4 }, { -12636, 10, -4 }, { 48026, 10, -4 }, { 47635, 10, -4 }, { 44398, 10, -4 }, { -50098, 10, -4 } }, y { { 16561, 10, -4 }, { -22604, 10, -4 }, { -10233, 10, -4 }, { -20516, 10, -4 }, { 1002, 10, -3 }, { -3039, 10, -4 }, { -11417, 10, -4 }, { 4048, 10, -4 }, { 108, 10, -3 }, { 9681, 10, -4 }, { -4934, 10, -4 }, { -2118, 10, -4 }, { 15848, 10, -4 }, { 18663, 10, -4 }, { -9921, 10, -4 }, { 13003, 10, -4 }, { 8461, 10, -4 }, { -12585, 10, -4 }, { -1413, 10, -3 }, { 22949, 10, -4 }, { 27899, 10, -4 }, { 18206, 10, -4 }, { -1711, 10, -3 }, { 5376, 10, -4 }, { 13752, 10, -4 }, { 22604, 10, -4 }, { -4542, 10, -4 } }, z { { -13692, 10, -4 }, { 10514, 10, -4 }, { -18387, 10, -4 }, { 1003, 10, -4 }, { -5646, 10, -4 }, { -1645, 10, -4 }, { -6495, 10, -4 }, { 25, 10, -2 }, { 1268, 10, -4 }, { 4821, 10, -4 }, { -2492, 10, -4 }, { -1333, 10, -4 }, { 8653, 10, -4 }, { 9815, 10, -4 }, { 6841, 10, -4 }, { 6224, 10, -4 }, { -7458, 10, -4 }, { 5507, 10, -4 }, { -7353, 10, -4 }, { 12635, 10, -4 }, { 14645, 10, -4 }, { -9678, 10, -4 }, { 12433, 10, -4 }, { 12169, 10, -4 }, { -3615, 10, -4 }, { 11282, 10, -4 }, { -2755, 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 "03EAB09500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 554221, 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 { 45795, 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 { "10608611 8 18337100267724966641", "10922523 26 18338231669405436805", "1100329 8 16897924965153952681", "11405975 8 18409448050969370513", "11471102 20 18202559588343809616", "11543360 7 17603883220612080606", "11796584 16 18041839498551438226", "12236239 1 15697723700475557401", "12363563 72 17987528017769151494", "12707595 3 18201725033179887206", "13134695 92 17704065196733721328", "13140716 1 17915750769310916264", "13296908 3 18412265046935781355", "13544592 145 18335416807826762445", "14252887 29 17703796912128661706", "14386348 63 18410855490319592049", "15219456 202 18412260661863875361", "15375358 24 18411409640069796152", "15653759 3 18334296491604088961", "17834074 16 18410293648467869483", "18186145 218 18409735040694625553", "19026448 4 18409446998712906133", "19049666 15 18410570678243041305", "19141452 34 18196942278465314227", "200 152 17489582381619571177", "20279233 1 18409726287487940264", "20645477 56 18187358840332613949", "20645477 70 17988921158751082966", "20871999 31 17895204306637765047", "21065201 7 18040428897614059019", "221490 88 18411142463044501514", "22943178 12 18410288151067862769", "23402539 116 17676754461992469400", "23526113 38 18270948094609959833", "23557571 272 18187361073188184605", "23559900 14 18336260150926126698", "2748010 2 18412539946354575977", "474 4 15839556371221344248", "5104073 3 18412544305740964689", "5161694 15 18410849937074675421", "5281201 14 18408324405989196285", "6049 1 18409452526647221481", "77492 1 15769779091126697161", "81539 233 18270961371044850860", "90316 7 14333137338382976195", "9709674 26 18337668715193958499" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33201, 10, -2 }, { 881, 10, -2 }, { 203, 10, -2 }, { 113, 10, -2 }, { 163, 10, -2 }, { 29, 10, -2 }, { -27, 10, -2 }, { 14, 10, -1 }, { -116, 10, -2 }, { -35, 10, -2 }, { 22, 10, -2 }, { 9, 10, -2 }, { 4, 10, -2 }, { 223, 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 { 717661, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 181, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 9, 6, 4, 12, 7, 3, 11, 2, 10, 5, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.57", "10 -0.14", "11 -0.15", "12 0.13", "13 -0.15", "14 -0.15", "15 -0.14", "16 0.14", "17 0.69", "18 0.62", "19 0.15", "2 -0.57", "20 0.15", "21 0.15", "22 0.37", "23 0.15", "27 0.37", "3 -0.52", "4 -0.52", "5 -0.54", "6 -0.49", "7 0.91", "8 0.03", "9 0.08" } }, { 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 { 2, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 donor", "1 6 donor", "6 5 6 9 15 17 18 rings", "6 8 10 11 12 13 14 rings" } } }, count { heavy-atom 18, 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 35 } } }