PC-Compounds ::= { { id { id cid 164762 }, 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, o, o, o, o, 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, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 20, 20 }, aid2 { 8, 11, 7, 27, 9, 30, 18, 33, 19, 34, 21, 35, 8, 9, 22, 12, 23, 10, 24, 11, 13, 14, 15, 16, 17, 25, 18, 26, 19, 28, 20, 29, 18, 31, 21, 21, 32 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 2, top 9, bottom 8, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 7, bottom 12, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 3, top 7, bottom 10, below 24, parity clockwise, type tetrahedral } }, 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 { { 5317, 10, -4 }, { -6151, 10, -4 }, { 2064, 10, -3 }, { 48195, 10, -4 }, { -40567, 10, -4 }, { -57036, 10, -4 }, { 1518, 10, -4 }, { -2244, 10, -4 }, { 16374, 10, -4 }, { 24758, 10, -4 }, { 18832, 10, -4 }, { -16916, 10, -4 }, { 38752, 10, -4 }, { 2669, 10, -3 }, { -221, 10, -2 }, { -25148, 10, -4 }, { 46598, 10, -4 }, { 40561, 10, -4 }, { -35588, 10, -4 }, { -38633, 10, -4 }, { -43852, 10, -4 }, { -612, 10, -4 }, { -21, 10, -3 }, { 1797, 10, -3 }, { 43653, 10, -4 }, { 21926, 10, -4 }, { -3937, 10, -4 }, { -15681, 10, -4 }, { -21228, 10, -4 }, { 1567, 10, -3 }, { 57412, 10, -4 }, { -4502, 10, -3 }, { 42368, 10, -4 }, { -33422, 10, -4 }, { -58913, 10, -4 } }, y { { 7517, 10, -4 }, { -27485, 10, -4 }, { -28524, 10, -4 }, { 27322, 10, -4 }, { 7559, 10, -4 }, { 9267, 10, -4 }, { -16538, 10, -4 }, { -3842, 10, -4 }, { -19635, 10, -4 }, { -7146, 10, -4 }, { 5518, 10, -4 }, { -328, 10, -4 }, { -8008, 10, -4 }, { 1707, 10, -3 }, { 2032, 10, -4 }, { 518, 10, -4 }, { 3527, 10, -4 }, { 16065, 10, -4 }, { 5257, 10, -4 }, { 3742, 10, -4 }, { 6113, 10, -4 }, { -15529, 10, -4 }, { -5312, 10, -4 }, { -247, 10, -2 }, { -17712, 10, -4 }, { 26841, 10, -4 }, { -35312, 10, -4 }, { 1496, 10, -4 }, { -1304, 10, -4 }, { -36816, 10, -4 }, { 265, 10, -3 }, { 4394, 10, -4 }, { 35102, 10, -4 }, { 6517, 10, -4 }, { 10572, 10, -4 } }, z { { -1977, 10, -4 }, { -3685, 10, -4 }, { 9593, 10, -4 }, { 761, 10, -4 }, { 21919, 10, -4 }, { -4, 10, -2 }, { 1319, 10, -4 }, { -6419, 10, -4 }, { -725, 10, -4 }, { -415, 10, -4 }, { -1082, 10, -4 }, { -4774, 10, -4 }, { 262, 10, -4 }, { -538, 10, -4 }, { 7939, 10, -4 }, { -15981, 10, -4 }, { 654, 10, -4 }, { 316, 10, -4 }, { 9452, 10, -4 }, { -14468, 10, -4 }, { -1752, 10, -4 }, { 12033, 10, -4 }, { -17126, 10, -4 }, { -10328, 10, -4 }, { 543, 10, -4 }, { -881, 10, -4 }, { 1635, 10, -4 }, { 16694, 10, -4 }, { -25949, 10, -4 }, { 8586, 10, -4 }, { 1248, 10, -4 }, { -23235, 10, -4 }, { 42, 10, -3 }, { 28436, 10, -4 }, { 9058, 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 "0002839A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 613098, 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 { 55858, 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 { "10411042 1 17761770668284969894", "10493431 412 18336827618974354692", "11471102 20 18409727340187476926", "11543360 7 16056596620717309820", "11796584 16 14907905942591679612", "12107183 9 17549546210945464225", "12236239 1 17917989452162304901", "12390115 104 18121793978436599188", "12403259 415 17968089794187064749", "12644460 14 18261388902137630754", "13140716 1 18335697295546687442", "13583140 156 16009849762775780828", "13631057 29 18054498369243057055", "13675066 3 17603303760756835444", "14386348 63 17458632172821638471", "14739800 52 17130965656224641962", "14848178 96 18199461254903490872", "15196674 1 18338232769059560942", "15309172 13 18407760335012231399", "15342168 16 18409732888984790117", "15375358 24 17749385953728556885", "16945 1 18336819810919073862", "1813 80 17626393320447293318", "18186145 218 18412265043110202220", "19784866 34 18339637940619603528", "20157964 124 18337950096209026461", "204376 136 18408603699106449294", "20645477 70 18336820879759399254", "21033648 29 17968642878696000796", "21033650 10 16199334060688998600", "21065201 7 15719676433560937163", "21618674 53 17918280856882052527", "21756936 100 17917443071696982480", "22079108 93 18342178916365372163", "22854114 59 18260550026035966181", "23184049 59 18334014999384426556", "23558518 356 17756982685955283066", "23559900 14 16371568055574704826", "25 1 18411416237419014118", "335352 9 18410854370256300646", "34797466 226 14692286300241008120", "4340502 62 18409459081173503659", "474 4 18342739619586621872", "5104073 3 18191013698819491544", "602551 16 15864081991295484952", "6034566 193 17826807133170466444", "633830 44 18202292376573447358", "77492 1 17846490392767119391", "8272917 22 18341331072361840815", "9981440 41 16694109014610465648", "9999458 23 18187366519792018838" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39695, 10, -2 }, { 1037, 10, -2 }, { 228, 10, -2 }, { 116, 10, -2 }, { 339, 10, -2 }, { 99, 10, -2 }, { 18, 10, -2 }, { -604, 10, -2 }, { 84, 10, -2 }, { -287, 10, -2 }, { 27, 10, -2 }, { 169, 10, -2 }, { -1, 10, -1 }, { -47, 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 { 874742, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2132, 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 "2010.05.05" }, value ivec { 1, 11, 5, 10, 8, 4, 12, 6, 7, 9, 2, 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 { "32", "1 -0.36", "10 -0.14", "11 0.08", "12 -0.14", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.08", "19 0.08", "2 -0.68", "20 -0.15", "21 0.08", "25 0.15", "26 0.15", "27 0.4", "28 0.15", "29 0.15", "3 -0.68", "30 0.4", "31 0.15", "32 0.15", "33 0.45", "34 0.45", "35 0.45", "4 -0.53", "5 -0.53", "6 -0.53", "7 0.28", "8 0.42", "9 0.42" } }, { 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 { 18, 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 2 donor", "1 3 acceptor", "1 3 donor", "1 4 donor", "1 5 donor", "1 6 donor", "6 1 7 8 9 10 11 rings", "6 10 11 13 14 17 18 rings", "6 12 15 16 19 20 21 rings" } } }, count { heavy-atom 21, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 23 } } }