PC-Compounds ::= { { id { id cid 44144298 }, 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 { cl, o, o, n, n, n, c, c, 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 }, charge { { aid 3, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23 }, aid2 { 24, 7, 12, 6, 7, 9, 10, 6, 8, 11, 15, 8, 13, 14, 11, 25, 26, 12, 27, 28, 29, 30, 31, 32, 16, 17, 15, 18, 19, 22, 33, 23, 34, 20, 35, 21, 36, 21, 37, 38, 24, 39, 24, 40 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 2, top 4, bottom 8, below 13, parity any, 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, 36, 37, 38, 39, 40 }, conformers { { x { { 52491, 10, -4 }, { 4327, 10, -4 }, { -37368, 10, -4 }, { 6649, 10, -4 }, { -16626, 10, -4 }, { -28433, 10, -4 }, { 5031, 10, -4 }, { -811, 10, -3 }, { 464, 10, -4 }, { 1666, 10, -4 }, { -14236, 10, -4 }, { 6251, 10, -4 }, { 17081, 10, -4 }, { -14839, 10, -4 }, { -27713, 10, -4 }, { 16291, 10, -4 }, { 28818, 10, -4 }, { -10134, 10, -4 }, { -36613, 10, -4 }, { -19234, 10, -4 }, { -31751, 10, -4 }, { 2724, 10, -3 }, { 39767, 10, -4 }, { 38978, 10, -4 }, { 6159, 10, -4 }, { 1569, 10, -4 }, { -927, 10, -3 }, { 584, 10, -3 }, { -2078, 10, -3 }, { -17195, 10, -4 }, { 16858, 10, -4 }, { 411, 10, -4 }, { 7429, 10, -4 }, { 29749, 10, -4 }, { -808, 10, -4 }, { -46042, 10, -4 }, { -16622, 10, -4 }, { -37877, 10, -4 }, { 26504, 10, -4 }, { 48854, 10, -4 } }, y { { 23791, 10, -4 }, { -11244, 10, -4 }, { -565, 10, -3 }, { -23991, 10, -4 }, { -9695, 10, -4 }, { -1767, 10, -4 }, { -1021, 10, -3 }, { -382, 10, -3 }, { -26539, 10, -4 }, { -32622, 10, -4 }, { -22446, 10, -4 }, { -25087, 10, -4 }, { -1576, 10, -4 }, { 795, 10, -3 }, { 9198, 10, -4 }, { 6783, 10, -4 }, { -2088, 10, -4 }, { 17425, 10, -4 }, { 19699, 10, -4 }, { 28156, 10, -4 }, { 29224, 10, -4 }, { 14631, 10, -4 }, { 5759, 10, -4 }, { 14118, 10, -4 }, { -2097, 10, -3 }, { -37103, 10, -4 }, { -33316, 10, -4 }, { -42724, 10, -4 }, { -29702, 10, -4 }, { -21617, 10, -4 }, { -26787, 10, -4 }, { -27588, 10, -4 }, { 728, 10, -3 }, { -8529, 10, -4 }, { 1695, 10, -3 }, { 20712, 10, -4 }, { 36212, 10, -4 }, { 38028, 10, -4 }, { 21059, 10, -4 }, { 5251, 10, -4 } }, z { { 10975, 10, -4 }, { -19137, 10, -4 }, { 18267, 10, -4 }, { 582, 10, -4 }, { 8268, 10, -4 }, { 10327, 10, -4 }, { -4705, 10, -4 }, { -9, 10, -2 }, { 13616, 10, -4 }, { -10081, 10, -4 }, { 14596, 10, -4 }, { -2234, 10, -3 }, { -726, 10, -4 }, { -4462, 10, -4 }, { 2688, 10, -4 }, { 10413, 10, -4 }, { -8244, 10, -4 }, { -13545, 10, -4 }, { 1318, 10, -4 }, { -1493, 10, -3 }, { -7905, 10, -4 }, { 14034, 10, -4 }, { -4624, 10, -4 }, { 6514, 10, -4 }, { 21171, 10, -4 }, { 16347, 10, -4 }, { -10133, 10, -4 }, { -9655, 10, -4 }, { 966, 10, -3 }, { 25102, 10, -4 }, { -24485, 10, -4 }, { -3124, 10, -3 }, { 16666, 10, -4 }, { -16929, 10, -4 }, { -1899, 10, -3 }, { 6487, 10, -4 }, { -21797, 10, -4 }, { -987, 10, -3 }, { 22769, 10, -4 }, { -10567, 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 "02A196AA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 694278, 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 { 4104, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10165383 225 18129399231261288296", "10871710 139 17257661543327246892", "10906281 52 18115324357693027909", "10948715 1 18411696556521994858", "11578080 2 17977415770589725153", "11725454 13 18342451530555610166", "12403814 3 18193833979977103384", "12633257 1 17679569048186614672", "12730499 353 18270965627162307877", "12788726 201 17907829015296882086", "12892183 10 17822007623101493592", "13004483 165 17336728476810805990", "13134695 92 17403717970525902318", "13140716 1 18116424834923262472", "13464514 151 17980206283644928900", "13583140 156 17750491014755221080", "13681431 1 17410773558153139470", "14178342 30 17750530498457768137", "14223421 5 18190748531337626907", "14251740 79 10663282049754176676", "14856354 85 17677899114369650224", "14955137 171 15387519945409815080", "16945 1 18114747139008721843", "18219364 16 18202003222206098616", "20600515 1 17972619937118467395", "21033648 29 18272077323591645928", "21524375 3 18339630179423665694", "21731228 192 18408315579941997208", "21756936 100 18261662775465436416", "22149856 69 17462868480389279081", "22182313 1 18115889412216918841", "23419403 2 17697644023036548214", "23526113 38 17763192340697329247", "23557571 272 17970088698258522793", "23559900 14 17898301510607654831", "238 59 18126545843831263109", "25 1 18201439108511627688", "2748010 2 17971496026029447611", "3729539 64 17985573077953398854", "495365 180 18056178194891455545", "5262128 65 17266377981779721653", "5265222 85 18262818349686371454", "5845 1 10071432476467052490", "633830 44 17131571456655447704", "7097593 13 17168410563911388136", "81228 2 17836629087499289642", "9862522 239 18339910610971191480", "9925002 15 17763749093059973797" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4691, 10, -1 }, { 685, 10, -2 }, { 377, 10, -2 }, { 179, 10, -2 }, { 551, 10, -2 }, { 107, 10, -2 }, { 26, 10, -2 }, { -733, 10, -2 }, { -239, 10, -2 }, { -101, 10, -2 }, { 82, 10, -2 }, { -31, 10, -2 }, { 72, 10, -2 }, { 212, 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 { 1040439, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 252, 10, 0 } } } } }, 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, 2, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.18", "10 0.27", "11 0.26", "12 0.28", "13 -0.14", "15 -0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.56", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.18", "3 -0.63", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.81", "40 0.15", "5 -0.11", "6 0.72", "7 0.87", "8 -0.33", "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 { 2, 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 { "8", "1 2 acceptor", "1 3 anion", "1 4 cation", "5 2 4 7 10 12 rings", "5 5 6 8 14 15 rings", "6 13 16 17 22 23 24 rings", "6 14 15 18 19 20 21 rings", "6 4 5 7 8 9 11 rings" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }