PC-Compounds ::= { { id { id cid 337346 }, 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, 36, 37, 38, 39, 40 }, element { o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 15, 15, 15, 16, 16, 17, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 11, 12, 13, 18, 19, 8, 9, 10, 13, 14, 34, 17, 39, 40, 11, 24, 25, 12, 26, 27, 13, 28, 29, 30, 31, 32, 33, 17, 18, 16, 18, 20, 19, 21, 19, 22, 35, 23, 36, 23, 37, 38 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, 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, 35, 36, 37, 38, 39, 40 }, conformers { { x { { -63838, 10, -4 }, { -15899, 10, -4 }, { 17613, 10, -4 }, { 24865, 10, -4 }, { -39922, 10, -4 }, { -4598, 10, -4 }, { -729, 10, -4 }, { -39593, 10, -4 }, { -52006, 10, -4 }, { -27898, 10, -4 }, { -52288, 10, -4 }, { -64411, 10, -4 }, { -15726, 10, -4 }, { 78, 10, -2 }, { 32867, 10, -4 }, { 34716, 10, -4 }, { 9392, 10, -4 }, { 19294, 10, -4 }, { 23142, 10, -4 }, { 43958, 10, -4 }, { 47685, 10, -4 }, { 56858, 10, -4 }, { 58719, 10, -4 }, { -38907, 10, -4 }, { -31162, 10, -4 }, { -52589, 10, -4 }, { -51778, 10, -4 }, { -27961, 10, -4 }, { -27159, 10, -4 }, { -52965, 10, -4 }, { -52344, 10, -4 }, { -73381, 10, -4 }, { -65509, 10, -4 }, { -5027, 10, -4 }, { 42764, 10, -4 }, { 4941, 10, -3 }, { 65455, 10, -4 }, { 68768, 10, -4 }, { 1703, 10, -4 }, { -998, 10, -3 } }, y { { -5613, 10, -4 }, { -6283, 10, -4 }, { 25188, 10, -4 }, { -27592, 10, -4 }, { 4643, 10, -4 }, { 948, 10, -3 }, { -18801, 10, -4 }, { -5448, 10, -4 }, { 1291, 10, -3 }, { 12945, 10, -4 }, { -13904, 10, -4 }, { 4025, 10, -4 }, { 412, 10, -3 }, { 3678, 10, -4 }, { 7386, 10, -4 }, { -6381, 10, -4 }, { -9628, 10, -4 }, { 13075, 10, -4 }, { -15476, 10, -4 }, { 15904, 10, -4 }, { -11668, 10, -4 }, { 10603, 10, -4 }, { -3164, 10, -4 }, { -536, 10, -4 }, { -12335, 10, -4 }, { 20068, 10, -4 }, { 18585, 10, -4 }, { 20156, 10, -4 }, { 1852, 10, -3 }, { -19672, 10, -4 }, { -2102, 10, -3 }, { 10105, 10, -4 }, { -1124, 10, -4 }, { 19174, 10, -4 }, { 26675, 10, -4 }, { -22369, 10, -4 }, { 17214, 10, -4 }, { -7283, 10, -4 }, { -28604, 10, -4 }, { -16546, 10, -4 } }, z { { 7818, 10, -4 }, { -11845, 10, -4 }, { 2429, 10, -4 }, { -1488, 10, -4 }, { -3713, 10, -4 }, { 1018, 10, -4 }, { -1086, 10, -4 }, { 6964, 10, -4 }, { -2459, 10, -4 }, { -3378, 10, -4 }, { 6484, 10, -4 }, { -2706, 10, -4 }, { -5299, 10, -4 }, { 701, 10, -4 }, { 1241, 10, -4 }, { 225, 10, -4 }, { -289, 10, -4 }, { 1527, 10, -4 }, { -587, 10, -4 }, { 2006, 10, -4 }, { -34, 10, -4 }, { 1745, 10, -4 }, { 725, 10, -4 }, { 16763, 10, -4 }, { 6109, 10, -4 }, { -10738, 10, -4 }, { 6936, 10, -4 }, { -11638, 10, -4 }, { 6042, 10, -4 }, { -2821, 10, -4 }, { 14803, 10, -4 }, { -1164, 10, -4 }, { -12328, 10, -4 }, { 4068, 10, -4 }, { 2807, 10, -4 }, { -822, 10, -4 }, { 2337, 10, -4 }, { 522, 10, -4 }, { -1924, 10, -4 }, { 2255, 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 "000525C200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 806572, 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 { 55845, 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 { "10 15 18261948652678150152", "10411042 1 17907859505961306582", "10835480 77 18335413518504708821", "11045977 3 18261114097308213251", "11578080 2 13697308554864751260", "11646440 116 18059856173314141296", "11719270 70 18411131412173160058", "11963148 33 18260823825933603962", "12107183 9 17621888582789979521", "12236239 1 17632295666288998569", "12596602 18 17131831018904115355", "12730499 353 18410578379357071962", "12788726 201 17203335472319341073", "13402501 40 18334014999347334363", "13533116 47 13829865573619726348", "1420 363 18333734619634678819", "14251764 18 18334288795613479768", "14341114 176 18410579478878969857", "14464042 87 17775290443299947472", "15196674 1 18410292510185302998", "15475509 35 16733807707202725488", "17349148 13 12685093661644759495", "17844677 252 18409736144871044253", "18785283 64 18189618418073862924", "200 152 18273494563930077593", "20645477 70 18272369720416365438", "21236236 1 18271522121722257639", "21267235 1 18341335496863821262", "21521721 280 18201439224839755096", "21623969 137 18411142441448443147", "21682296 61 18129390297492234798", "23402539 116 16081084870660699903", "23557571 272 17313382279892538629", "23559900 14 18334852857784621889", "239999 70 18341899558913371438", "335352 9 18412262831829948254", "350125 39 18410293626945826549", "3545911 37 18411136935110160221", "4073 2 18113905970328432475", "4214541 1 18408604730605748293", "42630746 31 18343021077895237926", "4325135 7 17749394779912743662", "4340502 62 17458061551983118330", "465052 167 18040995133797677986", "5104073 3 18339919294989181488", "542803 24 16271927116536173121", "59755656 215 18408604746951849550", "7495541 125 18186523223894849500", "9996256 80 18342173418617699559" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43491, 10, -2 }, { 1543, 10, -2 }, { 206, 10, -2 }, { 74, 10, -2 }, { 1309, 10, -2 }, { 33, 10, -2 }, { -2, 10, -2 }, { -64, 10, -2 }, { 164, 10, -2 }, { -129, 10, -2 }, { 4, 10, -2 }, { 43, 10, -2 }, { 5, 10, -2 }, { 81, 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 { 945733, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2335, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 13, 10, 6, 2, 4, 14, 3, 5, 8, 7, 11, 9, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.56", "10 0.33", "11 0.28", "12 0.28", "13 0.57", "14 0.12", "15 0.09", "16 0.09", "17 0.11", "18 0.47", "19 0.47", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "3 -0.57", "34 0.37", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.4", "4 -0.57", "40 0.4", "5 -0.81", "6 -0.54", "7 -0.9", "8 0.27", "9 0.27" } }, { 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 { 52, 10, -1 } }, { 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 6 donor", "1 7 cation", "1 7 donor", "6 1 5 8 9 11 12 rings", "6 14 15 16 17 18 19 rings", "6 15 16 20 21 22 23 rings" } } }, count { heavy-atom 23, 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 20 } } }