PC-Compound ::= { id { id cid 91739 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { cl, cl, o, o, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 11, 11, 12, 13, 14 }, aid2 { 10, 13, 15, 20, 15, 7, 14, 7, 9, 11, 8, 10, 15, 12, 16, 12, 13, 17, 18, 14, 19 }, order { single, single, single, single, double, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 36242, 10, -4 }, { -46695, 10, -4 }, { 16336, 10, -4 }, { 273, 10, -2 }, { -8362, 10, -4 }, { -8919, 10, -4 }, { -1938, 10, -4 }, { 11978, 10, -4 }, { -1892, 10, -4 }, { 18966, 10, -4 }, { -22927, 10, -4 }, { 12027, 10, -4 }, { -29574, 10, -4 }, { -21889, 10, -4 }, { 19347, 10, -4 }, { -7228, 10, -4 }, { -2862, 10, -3 }, { 1727, 10, -3 }, { -26418, 10, -4 }, { 21252, 10, -4 } }, y { { 11261, 10, -4 }, { -2799, 10, -4 }, { -21828, 10, -4 }, { -1743, 10, -3 }, { -13552, 10, -4 }, { 10529, 10, -4 }, { -1725, 10, -4 }, { -1339, 10, -4 }, { 22691, 10, -4 }, { 10749, 10, -4 }, { 10147, 10, -4 }, { 22781, 10, -4 }, { -2024, 10, -4 }, { -13484, 10, -4 }, { -13978, 10, -4 }, { 32166, 10, -4 }, { 19422, 10, -4 }, { 32295, 10, -4 }, { -23348, 10, -4 }, { -30315, 10, -4 } }, z { { -481, 10, -4 }, { 575, 10, -4 }, { -1022, 10, -3 }, { 9091, 10, -4 }, { 639, 10, -4 }, { -102, 10, -4 }, { 226, 10, -4 }, { 109, 10, -4 }, { -533, 10, -4 }, { -319, 10, -4 }, { 15, 10, -4 }, { -642, 10, -4 }, { 442, 10, -4 }, { 739, 10, -4 }, { 462, 10, -4 }, { -788, 10, -4 }, { -234, 10, -4 }, { -979, 10, -4 }, { 1074, 10, -4 }, { -1002, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0001665B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 461454, 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 { 30541, 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 { "10967382 1 18410293639761701833", "10980938 120 18411704309075172641", "11132069 177 18338793537043131776", "11471102 20 18410290341601442973", "11578080 2 16807557380652741766", "116883 192 18197780990439589325", "12346645 6 18342459269996902903", "12382932 28 18411418435925298688", "12524768 44 18412268302542110183", "13140716 1 18050286169676067257", "13221675 6 18339929315195147261", "13380535 76 18337391655169380019", "14576447 43 18056464283216904663", "14790565 3 16756932395077293620", "15196674 1 18409729530620927673", "15219456 202 18335133177008649205", "15442244 35 18339645529900694737", "15536298 74 18343022185485019208", "16945 1 18337388361008728097", "17990270 104 18412547582758942518", "193761 8 18194684769911845220", "20201158 50 18336828683915072113", "20511035 2 17684657914575854788", "20559304 39 18411982468205301089", "20588541 1 18336267941448415741", "20645476 183 17246125394482650932", "20645477 70 18410851054204184679", "20871998 22 18269558230234134518", "21267235 1 18410019818548893338", "21501502 16 18339082579509546840", "21501925 9 18337943515569880331", "2334 1 18338235964198880325", "23402655 69 18341324553266162781", "23463225 33 18408601474461160920", "23552423 10 18263647436222483557", "23559900 14 16830373170416783782", "2748010 2 18265610983485208997", "3060560 45 18130794494252541326", "34934 24 18339636836506916957", "4072396 5 18263907964844249416", "5104073 3 18410295792342249329", "528886 8 18339921644346743808", "53812653 166 18341330114526247824", "63268167 104 18410014346955646289", "7364860 26 18342740736520861368", "81228 2 17906178351689887424", "8809292 202 18043252538016300307" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29571, 10, -2 }, { 588, 10, -2 }, { 239, 10, -2 }, { 7, 10, -1 }, { 405, 10, -2 }, { 1, 10, -2 }, { 2, 10, -2 }, { -47, 10, -2 }, { -27, 10, -2 }, { -146, 10, -2 }, { 12, 10, -2 }, { -17, 10, -2 }, { -17, 10, -2 }, { -6, 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 { 634942, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1653, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "19", "1 -0.18", "10 0.18", "11 -0.15", "12 -0.15", "13 0.18", "14 0.16", "15 0.63", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.18", "20 0.5", "3 -0.65", "4 -0.57", "5 -0.62", "7 0.31", "8 0.09", "9 -0.15" } }, { 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 { 1, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "6", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 3 4 15 anion", "6 5 6 7 11 13 14 rings", "6 6 7 8 9 10 12 rings" } } }, count { heavy-atom 15, 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 } }