PC-Compounds ::= { { id { id cid 15945032 }, 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, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 22, 22, 22 }, aid2 { 9, 10, 19, 22, 21, 6, 9, 10, 14, 25, 8, 9, 11, 10, 12, 15, 23, 16, 24, 14, 17, 18, 26, 16, 27, 28, 19, 29, 20, 30, 21, 21, 31, 32, 33, 34 }, order { double, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 13, ltop 17, lbottom 18, right 14, rtop 6, rbottom 26, parity same, type planar } }, 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 { { 18618, 10, -4 }, { 19667, 10, -4 }, { -52188, 10, -4 }, { -60913, 10, -4 }, { 1544, 10, -3 }, { 2358, 10, -4 }, { 3575, 10, -3 }, { 36065, 10, -4 }, { 22228, 10, -4 }, { 22751, 10, -4 }, { 4686, 10, -3 }, { 47504, 10, -4 }, { -20813, 10, -4 }, { -7644, 10, -4 }, { 58559, 10, -4 }, { 58877, 10, -4 }, { -30104, 10, -4 }, { -2596, 10, -3 }, { -43356, 10, -4 }, { -39133, 10, -4 }, { -48834, 10, -4 }, { -55732, 10, -4 }, { 46631, 10, -4 }, { 47764, 10, -4 }, { 374, 10, -4 }, { -3837, 10, -4 }, { 67564, 10, -4 }, { 68121, 10, -4 }, { -26125, 10, -4 }, { -19256, 10, -4 }, { -43072, 10, -4 }, { -47009, 10, -4 }, { -60551, 10, -4 }, { -62896, 10, -4 } }, y { { 16436, 10, -4 }, { -21462, 10, -4 }, { 8867, 10, -4 }, { -6641, 10, -4 }, { -3185, 10, -4 }, { -5526, 10, -4 }, { 6173, 10, -4 }, { -5203, 10, -4 }, { 7526, 10, -4 }, { -11366, 10, -4 }, { 14147, 10, -4 }, { -9124, 10, -4 }, { -1934, 10, -4 }, { -405, 10, -4 }, { 10338, 10, -4 }, { -1172, 10, -4 }, { 4347, 10, -4 }, { -9882, 10, -4 }, { 2938, 10, -4 }, { -11513, 10, -4 }, { -519, 10, -3 }, { 21831, 10, -4 }, { 22993, 10, -4 }, { -1796, 10, -3 }, { -11292, 10, -4 }, { 5553, 10, -4 }, { 16324, 10, -4 }, { -3878, 10, -4 }, { 10247, 10, -4 }, { -14667, 10, -4 }, { -17417, 10, -4 }, { 28455, 10, -4 }, { 21521, 10, -4 }, { 26024, 10, -4 } }, z { { -1673, 10, -3 }, { 10112, 10, -4 }, { 15721, 10, -4 }, { -5877, 10, -4 }, { -4114, 10, -4 }, { -6906, 10, -4 }, { -3756, 10, -4 }, { 4295, 10, -4 }, { -9293, 10, -4 }, { 4087, 10, -4 }, { -5544, 10, -4 }, { 10931, 10, -4 }, { -854, 10, -4 }, { 757, 10, -4 }, { 1094, 10, -4 }, { 9243, 10, -4 }, { 8414, 10, -4 }, { -11885, 10, -4 }, { 6964, 10, -4 }, { -13649, 10, -4 }, { -4306, 10, -4 }, { 11296, 10, -4 }, { -11798, 10, -4 }, { 17197, 10, -4 }, { -14975, 10, -4 }, { 9025, 10, -4 }, { -24, 10, -4 }, { 14281, 10, -4 }, { 16623, 10, -4 }, { -18932, 10, -4 }, { -21841, 10, -4 }, { 10999, 10, -4 }, { 1461, 10, -4 }, { 18424, 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 "00F34D4800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 676109, 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 { 40696, 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 { "10498660 4 17060625468899237617", "10688039 33 16950276295887430164", "10912923 1 18411415137327267426", "11089746 13 18202558492752674280", "12107183 9 17692814791736241803", "12236239 1 18342737412205670274", "12596602 18 18343302569555952419", "12616971 3 18408040714877627252", "13167372 99 18412263896138091592", "13533116 47 18261388919702517994", "13631057 29 18194678388055147695", "14251764 18 18410577288878315033", "14341114 176 17022625282028721796", "14341114 328 18412260649000182870", "14386348 63 16153705418651811935", "14849402 71 18263928911716977340", "15348495 7 16298679377075642729", "15788980 27 16081367470576151874", "16988056 13 15174772459644713377", "17844677 252 14056725646951009031", "18927931 339 13840268100596054099", "19377110 9 18411989078782546611", "19489759 90 17561081423666212527", "200 152 18260539039493779527", "20281389 69 17847059978038746921", "20511986 3 18341883078812516273", "21033648 29 16806149068801796573", "21033650 10 17773063936574957192", "21065198 48 18342173341334538371", "21267235 1 17822566124312983490", "21623969 137 17385725798377225010", "21641784 216 17023475144830589452", "22224240 67 18187639246099481306", "2303208 19 15791732979616048802", "23402539 116 17418370311712192868", "23557571 272 16774088391983171289", "23559900 14 13623535692406456751", "26918003 58 17313384538992328297", "300161 21 18201718423351585273", "34797466 226 16415203441875795328", "3633792 109 18188757376458322167", "465052 167 16370438943981306218", "5104073 3 17968938720764967640", "542803 24 18343303673336095243", "5758199 1 18336545010711756048", "59755656 215 14201389474233704001", "9849439 229 16983519867330393849" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41931, 10, -2 }, { 1591, 10, -2 }, { 16, 10, -1 }, { 132, 10, -2 }, { 392, 10, -2 }, { 35, 10, -2 }, { 9, 10, -2 }, { 402, 10, -2 }, { -307, 10, -2 }, { 101, 10, -2 }, { -14, 10, -2 }, { 2, 10, -2 }, { 8, 10, -2 }, { -255, 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 { 924737, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2257, 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 { 1, 21, 16, 10, 14, 12, 19, 17, 5, 13, 8, 3, 2, 9, 20, 4, 15, 7, 11, 18, 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 { "30", "1 -0.57", "10 0.54", "11 -0.15", "12 -0.15", "14 -0.05", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.09", "2 -0.57", "20 -0.14", "21 0.54", "22 0.28", "23 0.15", "24 0.15", "25 0.4", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "4 -0.57", "5 -0.1", "6 -0.52", "7 0.09", "8 0.09", "9 0.54" } }, { 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 { 32, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "5 5 7 8 9 10 rings", "6 13 17 18 19 20 21 rings", "6 7 8 11 12 15 16 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }