PC-Compounds ::= { { id { id cid 129677 }, 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 }, element { f, f, o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 13, 13, 14, 14, 15, 16, 16 }, aid2 { 11, 11, 12, 26, 12, 15, 27, 17, 28, 8, 21, 22, 9, 11, 12, 10, 18, 19, 13, 14, 20, 15, 23, 16, 24, 17, 17, 25 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single } }, stereo { tetrahedral { center 8, above 7, top 11, bottom 9, below 12, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { -3029, 10, -3 }, { -8658, 10, -4 }, { -23059, 10, -4 }, { -20325, 10, -4 }, { 33344, 10, -4 }, { 4299, 10, -3 }, { -32611, 10, -4 }, { -20107, 10, -4 }, { -8373, 10, -4 }, { 5391, 10, -4 }, { -19259, 10, -4 }, { -2125, 10, -3 }, { 13062, 10, -4 }, { 10045, 10, -4 }, { 2576, 10, -3 }, { 22742, 10, -4 }, { 306, 10, -2 }, { -8164, 10, -4 }, { -10181, 10, -4 }, { -18449, 10, -4 }, { -33851, 10, -4 }, { -406, 10, -2 }, { 9275, 10, -4 }, { 4071, 10, -4 }, { 26463, 10, -4 }, { -23564, 10, -4 }, { 28384, 10, -4 }, { 47002, 10, -4 } }, y { { -17534, 10, -4 }, { -16078, 10, -4 }, { 22338, 10, -4 }, { 7285, 10, -4 }, { -19158, 10, -4 }, { 4902, 10, -4 }, { -52, 10, -4 }, { -798, 10, -4 }, { 2453, 10, -4 }, { 3076, 10, -4 }, { -14925, 10, -4 }, { 9708, 10, -4 }, { -8436, 10, -4 }, { 15144, 10, -4 }, { -7861, 10, -4 }, { 15719, 10, -4 }, { 4217, 10, -4 }, { -4924, 10, -4 }, { 12054, 10, -4 }, { -22674, 10, -4 }, { 9341, 10, -4 }, { -1872, 10, -4 }, { -17823, 10, -4 }, { 24192, 10, -4 }, { 25162, 10, -4 }, { 28901, 10, -4 }, { -26533, 10, -4 }, { -3955, 10, -4 } }, z { { 8253, 10, -4 }, { 9128, 10, -4 }, { 1197, 10, -4 }, { 17872, 10, -4 }, { -1528, 10, -4 }, { 8488, 10, -4 }, { -12946, 10, -4 }, { -5185, 10, -4 }, { -14757, 10, -4 }, { -8536, 10, -4 }, { 751, 10, -4 }, { 5897, 10, -4 }, { -7906, 10, -4 }, { -3591, 10, -4 }, { -2161, 10, -4 }, { 2154, 10, -4 }, { 2868, 10, -4 }, { -22914, 10, -4 }, { -19816, 10, -4 }, { -6941, 10, -4 }, { -16702, 10, -4 }, { -688, 10, -3 }, { -11859, 10, -4 }, { -4155, 10, -4 }, { 6036, 10, -4 }, { 847, 10, -3 }, { -5478, 10, -4 }, { 8137, 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 "0001FA8D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 360634, 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 { 40659, 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 22 18341896337518691334", "12251169 10 18410577296761302884", "12382932 28 18411418389013026088", "12491281 212 17489030349008935776", "12696612 119 18341059604732847716", "12932764 1 17346599707383656836", "13024252 1 13334730224560431965", "13296908 3 18333736801552191118", "13764800 53 16558208033007743577", "14144814 61 18413107251652599372", "15775835 57 17385991867200515826", "16945 1 18270121347712158732", "18981168 100 15337743520284677329", "200 152 18058717130596200791", "20201158 50 18336256916457212638", "20279233 1 18114173134136476486", "20361792 2 16153430583620577783", "20525323 117 17418099823298670501", "21501502 16 18335993046567240092", "23402539 116 18342443868803323069", "23559900 14 18409721851298374342", "2748010 2 18271529702106699124", "74978 22 18334298651703717508", "81228 2 16951678087234507228", "8809292 202 18266181626067591534" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 30685, 10, -2 }, { 59, 10, -1 }, { 191, 10, -2 }, { 121, 10, -2 }, { 275, 10, -2 }, { 4, 10, -2 }, { -3, 10, -2 }, { 49, 10, -2 }, { -107, 10, -2 }, { -21, 10, -2 }, { -31, 10, -2 }, { -7, 10, -1 }, { -4, 10, -2 }, { 26, 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 { 647166, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1716, 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, 23, 29, 12, 20, 26, 17, 8, 14, 22, 9, 15, 25, 4, 19, 28, 30, 7, 3, 21, 13, 18, 16, 11, 6, 24, 10, 5, 27, 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 { "25", "1 -0.34", "10 -0.14", "11 0.68", "12 0.66", "13 -0.15", "14 -0.15", "15 0.08", "16 -0.15", "17 0.08", "2 -0.34", "21 0.36", "22 0.36", "23 0.15", "24 0.15", "25 0.15", "26 0.5", "27 0.45", "28 0.45", "3 -0.65", "4 -0.57", "5 -0.53", "6 -0.53", "7 -0.99", "8 0.33", "9 0.14" } }, { 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 { 4, 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 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 cation", "1 7 donor", "3 3 4 12 anion", "6 10 13 14 15 16 17 rings" } } }, count { heavy-atom 17, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 18 } } }