PC-Compounds ::= { { id { id cid 3371114 }, 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 }, element { f, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19 }, aid2 { 16, 10, 7, 10, 20, 6, 9, 11, 28, 29, 8, 10, 9, 12, 11, 14, 13, 17, 15, 21, 16, 22, 18, 23, 16, 24, 19, 25, 19, 26, 27 }, order { single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, double, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 48786, 10, -4 }, { -11049, 10, -4 }, { 11137, 10, -4 }, { 2886, 10, -4 }, { -21434, 10, -4 }, { -6097, 10, -4 }, { 2074, 10, -3 }, { -20387, 10, -4 }, { 16477, 10, -4 }, { -2338, 10, -4 }, { -27575, 10, -4 }, { 34312, 10, -4 }, { 2608, 10, -3 }, { -26621, 10, -4 }, { 43785, 10, -4 }, { 39678, 10, -4 }, { -41027, 10, -4 }, { -40074, 10, -4 }, { -47276, 10, -4 }, { 14261, 10, -4 }, { 37586, 10, -4 }, { 23031, 10, -4 }, { -21111, 10, -4 }, { 54363, 10, -4 }, { -46759, 10, -4 }, { -4494, 10, -3 }, { -5775, 10, -3 }, { -1169, 10, -3 }, { -26822, 10, -4 } }, y { { -206, 10, -2 }, { 25588, 10, -4 }, { 19688, 10, -4 }, { -7055, 10, -4 }, { -2322, 10, -4 }, { 2316, 10, -4 }, { 9541, 10, -4 }, { -1551, 10, -4 }, { -3707, 10, -4 }, { 17042, 10, -4 }, { -3729, 10, -4 }, { 12733, 10, -4 }, { -13873, 10, -4 }, { -2997, 10, -4 }, { 2514, 10, -4 }, { -10779, 10, -4 }, { -7363, 10, -4 }, { -6631, 10, -4 }, { -8814, 10, -4 }, { 29343, 10, -4 }, { 23069, 10, -4 }, { -24285, 10, -4 }, { -1319, 10, -4 }, { 4896, 10, -4 }, { -9097, 10, -4 }, { -7761, 10, -4 }, { -11644, 10, -4 }, { 261, 10, -4 }, { -3941, 10, -4 } }, z { { -532, 10, -4 }, { -1811, 10, -4 }, { -6, 10, -3 }, { -1637, 10, -4 }, { 22585, 10, -4 }, { -1465, 10, -4 }, { -72, 10, -4 }, { -1805, 10, -4 }, { -992, 10, -4 }, { -1042, 10, -4 }, { 994, 10, -3 }, { 696, 10, -4 }, { -1143, 10, -4 }, { -1419, 10, -3 }, { 539, 10, -4 }, { -385, 10, -4 }, { 9297, 10, -4 }, { -14833, 10, -4 }, { -3089, 10, -4 }, { 405, 10, -4 }, { 1391, 10, -4 }, { -1831, 10, -4 }, { -23408, 10, -4 }, { 1127, 10, -4 }, { 1837, 10, -3 }, { -24476, 10, -4 }, { -3591, 10, -4 }, { 23331, 10, -4 }, { 30992, 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 "0033706A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 675674, 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 { 40627, 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 { "11471102 20 18337106860499389260", "11796584 16 16732973211604264594", "12032990 46 18407479955389136340", "12236239 1 17775287201074080263", "12363563 72 18335144171971764126", "12553582 1 18341897406912807214", "12633257 1 15769783476430874547", "13134695 92 18340766047976528421", "13140716 1 17979631565882264288", "13296909 8 16845296003788220105", "13544653 18 18407760335022683596", "13760787 5 18411421730312940228", "14386348 63 17968097555150698755", "15196674 1 18411135810150774468", "15375358 24 17967809496041812344", "15375462 189 18060139872677585976", "16945 1 18338238270965544500", "17357779 13 18261944206817169717", "1813 80 18271822214949192812", "18186145 218 17458057162452512957", "200 152 18343297072245667935", "20279233 1 17821446884681871250", "20325693 3 15791732992912653755", "20645477 70 18335135401886195422", "21033650 10 14274576163940357654", "21267235 1 18412269419787703078", "221490 88 18047472511025864791", "22646028 1 17917990594154341031", "23175994 123 18113621205290858205", "23402539 116 18412540985699731903", "23559900 14 17313099752986261610", "26918003 58 18040994059565301890", "2871803 45 18260263027963460370", "312423 11 18338529551447368684", "3286 77 17346871265238748234", "34797466 226 16443640068065642238", "474 4 17628343080938435904", "4921388 177 15936700319473930481", "5104073 3 18268985398320380808", "573450 72 17132116848909052975", "602551 16 15123501570741215142", "77492 1 17631740486174008845", "83771 10 18342736312593802740" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36292, 10, -2 }, { 943, 10, -2 }, { 181, 10, -2 }, { 117, 10, -2 }, { 13, 10, -1 }, { 73, 10, -2 }, { 31, 10, -2 }, { -437, 10, -2 }, { -4, 10, -1 }, { 147, 10, -2 }, { -11, 10, -2 }, { -163, 10, -2 }, { -17, 10, -2 }, { 1, 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 { 807582, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1927, 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, 3, 4, 5, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.19", "10 0.63", "11 0.1", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.19", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.37", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.4", "29 0.4", "3 -0.55", "4 -0.63", "5 -0.9", "6 0.36", "7 0.12", "8 0.09", "9 0.18" } }, { 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 { 1, 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 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 cation", "1 5 donor", "6 3 4 6 7 9 10 rings", "6 7 9 12 13 15 16 rings", "6 8 11 14 17 18 19 rings" } } }, count { heavy-atom 19, 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 6 } } }