PC-Compounds ::= { { id { id cid 6488 }, 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 }, element { br, o, o, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 11, 11, 11 }, aid2 { 6, 9, 12, 9, 12, 23, 12, 24, 25, 7, 8, 9, 10, 13, 14, 11, 15, 16, 17, 18, 19, 20, 21, 22 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 11526, 10, -4 }, { -354, 10, -3 }, { -30732, 10, -4 }, { -12897, 10, -4 }, { -34604, 10, -4 }, { 11715, 10, -4 }, { 2276, 10, -3 }, { 13918, 10, -4 }, { -2195, 10, -4 }, { 37164, 10, -4 }, { 13285, 10, -4 }, { -26401, 10, -4 }, { 21311, 10, -4 }, { 21674, 10, -4 }, { 6486, 10, -4 }, { 23579, 10, -4 }, { 39702, 10, -4 }, { 44021, 10, -4 }, { 39091, 10, -4 }, { 3561, 10, -4 }, { 2106, 10, -3 }, { 14808, 10, -4 }, { -10896, 10, -4 }, { -3084, 10, -3 }, { -44689, 10, -4 } }, y { { -6417, 10, -4 }, { -13215, 10, -4 }, { -7817, 10, -4 }, { 2082, 10, -4 }, { 8326, 10, -4 }, { -488, 10, -4 }, { -856, 10, -3 }, { 14765, 10, -4 }, { -4646, 10, -4 }, { -5063, 10, -4 }, { 2092, 10, -3 }, { 113, 10, -4 }, { -19303, 10, -4 }, { -7238, 10, -4 }, { 19885, 10, -4 }, { 17288, 10, -4 }, { 5145, 10, -4 }, { -11781, 10, -4 }, { -6134, 10, -4 }, { 19204, 10, -4 }, { 16865, 10, -4 }, { 31744, 10, -4 }, { 873, 10, -3 }, { 14824, 10, -4 }, { 809, 10, -3 } }, z { { 21719, 10, -4 }, { -11289, 10, -4 }, { -8024, 10, -4 }, { 3383, 10, -4 }, { 7859, 10, -4 }, { 2731, 10, -4 }, { -452, 10, -3 }, { 2601, 10, -4 }, { -2543, 10, -4 }, { -896, 10, -4 }, { -11336, 10, -4 }, { 316, 10, -4 }, { -2731, 10, -4 }, { -15365, 10, -4 }, { 8834, 10, -4 }, { 7141, 10, -4 }, { -3892, 10, -4 }, { -617, 10, -3 }, { 9812, 10, -4 }, { -16046, 10, -4 }, { -17874, 10, -4 }, { -10697, 10, -4 }, { 1079, 10, -3 }, { 14678, 10, -4 }, { 6778, 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 "0000195800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 238619, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35575, 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 { "10219947 1 18342461396047951366", "12326174 3 17968922184919311848", "12932764 1 17531238470417185291", "14325111 11 17846777416514496211", "14993402 34 18413107251615806302", "15219459 52 18341615961816407310", "15775835 57 17275106111260607939", "16945 1 18260559908898074042", "18186145 218 17240776077123862454", "187816 3 17604159138497293298", "19837323 101 17180547286670280468", "20233049 118 17417814967903130097", "207724 885 18411139112822252482", "21524375 3 17610900475603927692", "23380061 451 17386289779138342233", "3248919 1 18341040917498811227", "3250762 1 17173235444467196362", "5084963 1 18131066039285916499", "528886 8 18413668019968570458", "5337951 7 17823153331423898120", "68250623 7 18046640167806912554", "81228 2 15513297929022839098" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2312, 10, -1 }, { 5, 10, 0 }, { 161, 10, -2 }, { 138, 10, -2 }, { 27, 10, -1 }, { 73, 10, -2 }, { 0, 10, 0 }, { -24, 10, -2 }, { 38, 10, -2 }, { -112, 10, -2 }, { -65, 10, -2 }, { 9, 10, -2 }, { -4, 10, -1 }, { -13, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 427005, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1484, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 33, 37, 30, 32, 4, 38, 5, 11, 15, 10, 27, 41, 36, 18, 19, 20, 29, 6, 39, 34, 24, 9, 21, 16, 2, 26, 23, 25, 14, 8, 40, 7, 17, 13, 35, 28, 3, 31, 12, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.23", "12 0.69", "2 -0.57", "23 0.37", "24 0.37", "25 0.37", "3 -0.57", "4 -0.49", "5 -0.8", "6 0.29", "9 0.57" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 5, 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 { "7", "1 1 hydrophobe", "1 10 hydrophobe", "1 11 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor" } } }, count { heavy-atom 12, 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 5 } } }