PC-Compounds ::= { { id { id cid 43600053 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 12, 12, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 11, 13, 8, 13, 24, 11, 14, 26, 17, 33, 34, 7, 8, 10, 9, 11, 12, 13, 22, 15, 23, 16, 25, 17, 18, 16, 27, 28, 19, 20, 29, 21, 30, 21, 31, 32 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, double, double, single, single, double, 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, 30, 31, 32, 33, 34 }, conformers { { x { { 6152, 10, -4 }, { -30367, 10, -4 }, { -36036, 10, -4 }, { 1262, 10, -3 }, { 28353, 10, -4 }, { -19644, 10, -4 }, { -10098, 10, -4 }, { -32556, 10, -4 }, { -13706, 10, -4 }, { -16544, 10, -4 }, { 3727, 10, -4 }, { -42119, 10, -4 }, { -27366, 10, -4 }, { 26634, 10, -4 }, { -26091, 10, -4 }, { -38851, 10, -4 }, { 34321, 10, -4 }, { 32733, 10, -4 }, { 48108, 10, -4 }, { 46521, 10, -4 }, { 54208, 10, -4 }, { -6881, 10, -4 }, { -6677, 10, -4 }, { -45455, 10, -4 }, { -52096, 10, -4 }, { 8701, 10, -4 }, { -23531, 10, -4 }, { -4623, 10, -3 }, { 27524, 10, -4 }, { 54221, 10, -4 }, { 51285, 10, -4 }, { 64943, 10, -4 }, { 34168, 10, -4 }, { 18425, 10, -4 } }, y { { -3448, 10, -4 }, { -33792, 10, -4 }, { -11515, 10, -4 }, { -2382, 10, -4 }, { -28, 10, -4 }, { 5336, 10, -4 }, { -5566, 10, -4 }, { 1982, 10, -4 }, { -18352, 10, -4 }, { 18892, 10, -4 }, { -369, 10, -3 }, { 11849, 10, -4 }, { -21979, 10, -4 }, { -453, 10, -4 }, { 28776, 10, -4 }, { 25264, 10, -4 }, { 697, 10, -4 }, { 293, 10, -4 }, { 2593, 10, -4 }, { 2187, 10, -4 }, { 3337, 10, -4 }, { -26608, 10, -4 }, { 21971, 10, -4 }, { -13621, 10, -4 }, { 9186, 10, -4 }, { -2836, 10, -4 }, { 39244, 10, -4 }, { 32975, 10, -4 }, { -498, 10, -4 }, { 3506, 10, -4 }, { 2769, 10, -4 }, { 4813, 10, -4 }, { 839, 10, -4 }, { -1389, 10, -4 } }, z { { -21245, 10, -4 }, { 3503, 10, -4 }, { 4165, 10, -4 }, { 1374, 10, -4 }, { 25041, 10, -4 }, { -2057, 10, -4 }, { -4594, 10, -4 }, { 2323, 10, -4 }, { -2742, 10, -4 }, { -3769, 10, -4 }, { -9198, 10, -4 }, { 4922, 10, -4 }, { 1897, 10, -4 }, { 673, 10, -4 }, { -1175, 10, -4 }, { 3161, 10, -4 }, { 12254, 10, -4 }, { -1185, 10, -3 }, { 11314, 10, -4 }, { -1279, 10, -3 }, { -1208, 10, -4 }, { -4536, 10, -4 }, { -7144, 10, -4 }, { 7342, 10, -4 }, { 831, 10, -3 }, { 10731, 10, -4 }, { -2552, 10, -4 }, { 5164, 10, -4 }, { -2128, 10, -3 }, { 20258, 10, -4 }, { -22535, 10, -4 }, { -1941, 10, -4 }, { 33278, 10, -4 }, { 26193, 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 "029948B500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 795941, 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 { 45699, 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 { "10319926 262 18341603803465729354", "10366900 7 18201710765082148015", "10411042 1 18050573147176212495", "11265709 11 18193559098197607347", "11545043 162 18273218616708255874", "11595378 159 17968095283192347564", "11725454 13 17774714260536073031", "12107183 9 17901096418042650378", "12236239 1 17603588542700134503", "12390115 104 18128832837076794825", "12403259 415 17632859728480720056", "12596602 18 17458635513826653945", "12616971 3 17095523998477985604", "12633257 1 18408322172506157200", "12788726 201 18043262437963922995", "13140716 1 18266750267190264177", "13583140 156 17989481935752102734", "13675066 3 17988925595932262942", "14178342 30 18334298664557516574", "14341114 328 17967535666634733896", "14420673 8 18047188545364294418", "15042514 8 18336275634462999131", "15806764 133 17703237312070532872", "17844677 252 18340212981211911720", "18186145 218 16200423663753239428", "18219364 16 16988840613790286818", "18915476 22 16916237558921708855", "19862831 5 13470396747602302540", "200 152 16153697756704430110", "20511986 3 17458334239156314093", "20645477 70 14634857657392810538", "21033648 144 15123212382646929168", "21033648 29 17489576871002464160", "21065201 7 18413674612796273326", "21650355 55 18337672048373663591", "21792961 116 17703804600636911308", "22224240 67 18270692961680623081", "23402539 116 18342451578454501999", "23493267 7 18342738477325755530", "23557571 272 18200889430059600125", "23559900 14 18270132205901420326", "474 4 16952267644963962404", "573450 72 18260261962801041010", "602551 16 18410856590184855522", "6049 1 17846499278990995480", "633830 44 14117254900526987454", "7097593 13 18042393647815754418", "7808743 9 18409733941463020676", "90316 7 17968373459792716805" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40549, 10, -2 }, { 105, 10, -1 }, { 252, 10, -2 }, { 14, 10, -1 }, { 95, 10, -1 }, { 58, 10, -2 }, { -23, 10, -2 }, { -263, 10, -2 }, { -173, 10, -2 }, { -518, 10, -2 }, { -17, 10, -2 }, { 184, 10, -2 }, { 1, 10, -2 }, { 18, 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 { 894222, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2162, 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 { 2, 9, 15, 11, 19, 18, 12, 14, 16, 3, 17, 4, 20, 13, 1, 7, 8, 10, 5, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.57", "10 -0.15", "11 0.62", "12 -0.15", "13 0.62", "14 0.12", "15 -0.15", "16 -0.15", "17 0.1", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.15", "23 0.15", "24 0.37", "25 0.15", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.55", "30 0.15", "31 0.15", "32 0.15", "33 0.4", "34 0.4", "4 -0.55", "5 -0.9", "6 0.03", "7 -0.01", "8 0.12", "9 -0.14" } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 cation", "1 5 donor", "6 14 17 18 19 20 21 rings", "6 3 6 7 8 9 13 rings", "6 6 8 10 12 15 16 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 4 } } }