PC-Compounds ::= { { id { id cid 69042740 }, 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, 30, 31, 32, 33, 34, 35 }, element { o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 21 }, aid2 { 14, 20, 5, 6, 9, 20, 34, 35, 8, 11, 7, 14, 8, 10, 22, 12, 23, 15, 16, 13, 24, 13, 17, 25, 20, 18, 26, 19, 27, 28, 29, 30, 21, 31, 21, 32, 33 }, order { double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, 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, 28, 29, 30, 31, 32, 33, 34, 35 }, conformers { { x { { 2105, 10, -4 }, { -20696, 10, -4 }, { 16662, 10, -4 }, { -4143, 10, -4 }, { 17186, 10, -4 }, { 3451, 10, -4 }, { -4389, 10, -4 }, { 4265, 10, -4 }, { 28039, 10, -4 }, { -18742, 10, -4 }, { 30057, 10, -4 }, { 40233, 10, -4 }, { 41074, 10, -4 }, { -937, 10, -4 }, { -2608, 10, -3 }, { -25344, 10, -4 }, { 53015, 10, -4 }, { -40023, 10, -4 }, { -39286, 10, -4 }, { -9824, 10, -4 }, { -46625, 10, -4 }, { 1435, 10, -4 }, { 26672, 10, -4 }, { 30891, 10, -4 }, { 50919, 10, -4 }, { -21111, 10, -4 }, { -19829, 10, -4 }, { 59183, 10, -4 }, { 58728, 10, -4 }, { 5122, 10, -3 }, { -45739, 10, -4 }, { -44428, 10, -4 }, { -57481, 10, -4 }, { 5071, 10, -4 }, { -9031, 10, -4 } }, y { { -22884, 10, -4 }, { -27151, 10, -4 }, { 1442, 10, -4 }, { -24065, 10, -4 }, { 15189, 10, -4 }, { -2328, 10, -4 }, { 8918, 10, -4 }, { 19979, 10, -4 }, { -6589, 10, -4 }, { 874, 10, -3 }, { 21155, 10, -4 }, { -987, 10, -4 }, { 13452, 10, -4 }, { -1584, 10, -3 }, { 13148, 10, -4 }, { 4163, 10, -4 }, { -8696, 10, -4 }, { 12981, 10, -4 }, { 3995, 10, -4 }, { -23026, 10, -4 }, { 8405, 10, -4 }, { 30327, 10, -4 }, { -17228, 10, -4 }, { 31856, 10, -4 }, { 17934, 10, -4 }, { 16721, 10, -4 }, { 765, 10, -4 }, { -5096, 10, -4 }, { -7635, 10, -4 }, { -19383, 10, -4 }, { 16406, 10, -4 }, { 447, 10, -4 }, { 8275, 10, -4 }, { -20363, 10, -4 }, { -2867, 10, -3 } }, z { { 13793, 10, -4 }, { -2352, 10, -4 }, { 995, 10, -4 }, { -18461, 10, -4 }, { -1001, 10, -4 }, { 1882, 10, -4 }, { 463, 10, -4 }, { -1355, 10, -4 }, { 1858, 10, -4 }, { 872, 10, -4 }, { -2196, 10, -4 }, { 732, 10, -4 }, { -1372, 10, -4 }, { 3961, 10, -4 }, { -1014, 10, -3 }, { 12274, 10, -4 }, { 1515, 10, -4 }, { -9749, 10, -4 }, { 12666, 10, -4 }, { -6039, 10, -4 }, { 1653, 10, -4 }, { -2762, 10, -4 }, { 3392, 10, -4 }, { -3761, 10, -4 }, { -2274, 10, -4 }, { -19129, 10, -4 }, { 21009, 10, -4 }, { 9819, 10, -4 }, { -7768, 10, -4 }, { 3104, 10, -4 }, { -18326, 10, -4 }, { 2155, 10, -3 }, { 1959, 10, -4 }, { -20567, 10, -4 }, { -26066, 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 "041D823400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 56109, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35624, 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 { "10922049 32 18334860502192866705", "10967382 1 18409448046922387664", "11578080 2 17272561995919984234", "12035759 4 18266716121947553863", "12236239 1 17703506619426148665", "12422481 6 18125470689496266627", "12592029 89 18261673675385220899", "12715332 25 18342737412216096342", "13140716 1 18339640148459510920", "13464514 151 17755010904966841397", "13583140 156 17748827405900342993", "13862211 1 18336823092136814570", "14251751 93 18261387871150040883", "14790565 3 18338524032009068704", "15099037 51 18409167675810164468", "15196674 1 18336829783384527896", "15309172 13 18411142420131810273", "16752209 62 18128521850846880967", "16945 1 18342181025036136756", "17349148 13 18060701671759061376", "17980427 23 17971463255767180844", "18186145 218 18342181059227342868", "19591789 44 18335702766775853235", "200 152 18343298132944899729", "20261772 1 18336836384801912169", "204376 136 18411704283447741753", "20602899 9 17131841979376032558", "20645477 70 18267295444421594677", "21033648 29 18335686239795140712", "21501502 16 18266742578956295484", "21524375 3 18411140233829718473", "23184049 59 18408891723971888656", "23227448 37 18335984263185053030", "2334 1 18193838373892021504", "23402539 116 17989202616421700176", "23558518 356 17609775666845495256", "23559900 14 17095805404350234224", "25147074 1 18263920115755083364", "335352 9 18409729530752621460", "34934 24 18336261327847678472", "350125 39 18195251233285281585", "3759504 43 17603874407418427402", "404807 14 15045018143426034734", "4340502 62 18200893803080164521", "5104073 3 18338794632660446840", "6138700 20 18120375359413249226", "633830 44 18130240254535351029", "69090 78 18412544327247507192", "7164475 11 18052811734915621334", "81228 2 17760073412951252441", "8272917 22 18126850396363632541", "9981440 41 15835313415694657217", "9999458 23 18040157301209815548" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41047, 10, -2 }, { 851, 10, -2 }, { 265, 10, -2 }, { 109, 10, -2 }, { 299, 10, -2 }, { 153, 10, -2 }, { 8, 10, -2 }, { -255, 10, -2 }, { -51, 10, -2 }, { -4, 10, -2 }, { 57, 10, -2 }, { -87, 10, -2 }, { 37, 10, -2 }, { -13, 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 { 909877, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 221, 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, 17, 15, 12, 9, 16, 20, 4, 18, 10, 19, 13, 5, 11, 2, 14, 6, 3, 7, 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 { "32", "1 -0.57", "10 0.05", "11 -0.11", "12 -0.14", "13 -0.15", "14 0.65", "15 -0.15", "16 -0.15", "17 0.14", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.63", "21 -0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 0.33", "31 0.15", "32 0.15", "33 0.15", "34 0.37", "35 0.37", "4 -0.8", "5 -0.2", "6 -0.24", "7 -0.05", "8 -0.15", "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 { 3, 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 acceptor", "1 2 acceptor", "1 3 cation", "1 4 donor", "5 3 5 6 7 8 rings", "6 10 15 16 18 19 21 rings", "6 3 5 9 11 12 13 rings" } } }, count { heavy-atom 21, 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 2 } } }