PC-Compounds ::= { { id { id cid 60793115 }, 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 { s, o, o, o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 9, 9, 10, 11, 11, 12, 12, 15, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 8, 9, 11, 18, 14, 19, 13, 14, 8, 13, 22, 8, 10, 14, 10, 15, 21, 12, 13, 16, 17, 23, 24, 25, 18, 26, 27, 28, 29, 30, 20, 31, 32, 33, 34, 35 }, order { single, single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, 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 { { 5721, 10, -4 }, { -26431, 10, -4 }, { 36369, 10, -4 }, { -21595, 10, -4 }, { 14521, 10, -4 }, { -5495, 10, -4 }, { 19444, 10, -4 }, { 6463, 10, -4 }, { 22796, 10, -4 }, { 28905, 10, -4 }, { -29726, 10, -4 }, { -43391, 10, -4 }, { -18635, 10, -4 }, { 22792, 10, -4 }, { 29083, 10, -4 }, { -48843, 10, -4 }, { -50923, 10, -4 }, { -38121, 10, -4 }, { 40964, 10, -4 }, { 56103, 10, -4 }, { 39671, 10, -4 }, { -4738, 10, -4 }, { 40008, 10, -4 }, { 26255, 10, -4 }, { 26091, 10, -4 }, { -59273, 10, -4 }, { -48599, 10, -4 }, { -48481, 10, -4 }, { -61725, 10, -4 }, { -37177, 10, -4 }, { 37286, 10, -4 }, { 37145, 10, -4 }, { 59911, 10, -4 }, { 6005, 10, -3 }, { 59963, 10, -4 } }, y { { -25157, 10, -4 }, { 16373, 10, -4 }, { 12643, 10, -4 }, { -18605, 10, -4 }, { 19891, 10, -4 }, { -139, 10, -3 }, { -3439, 10, -4 }, { -805, 10, -3 }, { -26438, 10, -4 }, { -14091, 10, -4 }, { 3189, 10, -4 }, { 1624, 10, -4 }, { -6708, 10, -4 }, { 10572, 10, -4 }, { -39823, 10, -4 }, { 14684, 10, -4 }, { -11054, 10, -4 }, { 233, 10, -2 }, { 26201, 10, -4 }, { 26277, 10, -4 }, { -12898, 10, -4 }, { 8757, 10, -4 }, { -39048, 10, -4 }, { -45526, 10, -4 }, { -45519, 10, -4 }, { 17516, 10, -4 }, { -17075, 10, -4 }, { -16899, 10, -4 }, { -926, 10, -3 }, { 3406, 10, -3 }, { 31292, 10, -4 }, { 31315, 10, -4 }, { 21042, 10, -4 }, { 21019, 10, -4 }, { 36508, 10, -4 } }, z { { -172, 10, -4 }, { -175, 10, -4 }, { 76, 10, -4 }, { 208, 10, -4 }, { -106, 10, -4 }, { -289, 10, -4 }, { -35, 10, -4 }, { -162, 10, -4 }, { -9, 10, -4 }, { 53, 10, -4 }, { -39, 10, -4 }, { 127, 10, -4 }, { -106, 10, -4 }, { -28, 10, -4 }, { 55, 10, -4 }, { 89, 10, -4 }, { 3, 10, -2 }, { -94, 10, -4 }, { 95, 10, -4 }, { 214, 10, -4 }, { 153, 10, -4 }, { -396, 10, -4 }, { 155, 10, -4 }, { -8857, 10, -4 }, { 8917, 10, -4 }, { 183, 10, -4 }, { -8543, 10, -4 }, { 9229, 10, -4 }, { 353, 10, -4 }, { -185, 10, -4 }, { -888, 10, -3 }, { 8998, 10, -4 }, { 9045, 10, -4 }, { -8543, 10, -4 }, { 231, 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 "039FA11B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 311388, 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 { 30447, 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 { "10382601 240 17967806146510737920", "10411042 1 17834395614754850158", "10595046 47 18342453743096601485", "10608611 8 18337108973807830639", "1100329 8 17620196434036811280", "11405975 8 18267587901729745547", "12107183 9 17765157164092440353", "12293681 160 17846225518124189480", "12403259 226 18191584160216980311", "12403260 363 18198052587339633127", "12730499 353 18337965557342205819", "12769317 202 18342730845248699832", "12916754 54 18339362951465535563", "12930653 34 18264494055818041946", "13140716 1 18334293137013533066", "138480 1 18122624955539102182", "14123255 52 18339642360146277804", "14466204 15 18339916117267757336", "14790565 3 18337675342751028652", "15196674 1 18410856542950797125", "15442244 35 18195809561690387995", "15536298 74 18412262796694639077", "15664445 248 17913221862592450998", "15927050 60 18267866258967108550", "17492 89 18410855430776417675", "18785283 64 18334010576021636246", "19784866 9 18412539921175596704", "20286276 3 18339086986657877291", "20671657 1 18338521824305408983", "20739085 24 18186517701126264748", "21033648 29 17240762814565845029", "21065198 57 18266458703172013619", "212916 134 18127393756870945008", "21478907 32 17185314240654806978", "21709351 56 18268421335511876863", "221490 88 18337117765474556131", "23366157 5 18187085018660531618", "23558518 356 18114748264343602762", "23559900 14 18267861675318787563", "245318 6 17389116829861603756", "3091708 16 9331739340860034234", "335352 9 17978229357865005983", "4214541 1 18194402191645224807", "474 4 18408038528538852456", "5104073 3 18334299730273200961", "53777708 50 18343021047883357187", "67856867 119 18410848828788522674", "7364860 26 18411982416892702662", "77188 2 17906452126634703166", "77779 3 18338800009917328467", "7808743 9 18194680599757096352", "84936 182 18272649052252024184", "9709674 26 18408890607697389531", "9841814 1 17970624091670638306", "9981440 41 18264487458921946586" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38698, 10, -2 }, { 1097, 10, -2 }, { 409, 10, -2 }, { 6, 10, -1 }, { 474, 10, -2 }, { 155, 10, -2 }, { 0, 10, 0 }, { -738, 10, -2 }, { 1, 10, -1 }, { -564, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { 3, 10, -2 }, { 3, 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 { 805673, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2226, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 14, 5, 30, 33, 31, 55, 20, 53, 49, 43, 35, 34, 39, 6, 47, 22, 36, 11, 15, 29, 2, 21, 18, 9, 50, 42, 7, 57, 27, 52, 17, 56, 16, 38, 13, 40, 4, 41, 24, 26, 51, 28, 10, 37, 19, 46, 48, 12, 45, 44, 54, 8, 32, 25, 23, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.08", "10 -0.15", "11 0.05", "12 -0.18", "13 0.71", "14 0.81", "15 0.18", "16 -0.15", "17 0.18", "18 -0.01", "19 0.28", "2 -0.28", "21 0.15", "22 0.37", "26 0.15", "3 -0.43", "30 0.15", "4 -0.57", "5 -0.57", "6 -0.49", "7 -0.09", "8 0.1", "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 { 6, 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 { "6", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "5 1 7 8 9 10 rings", "5 2 11 12 16 18 rings" } } }, count { heavy-atom 20, 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 } } }