PC-Compounds ::= { { id { id cid 6756926 }, 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 }, element { f, f, f, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13, 15, 16, 16, 16, 18, 18, 18 }, aid2 { 17, 17, 17, 6, 9, 14, 12, 21, 14, 15, 9, 10, 14, 11, 13, 16, 12, 19, 17, 15, 20, 18, 22, 23, 24, 25, 26, 27 }, order { single, single, single, single, single, double, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 10, lbottom 14, right 9, rtop 4, rbottom 11, parity any, 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 }, conformers { { x { { 40771, 10, -4 }, { 46462, 10, -4 }, { 40709, 10, -4 }, { 647, 10, -3 }, { -1683, 10, -3 }, { 20279, 10, -4 }, { -34431, 10, -4 }, { -11497, 10, -4 }, { 1608, 10, -4 }, { -16856, 10, -4 }, { 12603, 10, -4 }, { 23767, 10, -4 }, { -30106, 10, -4 }, { -20974, 10, -4 }, { -3869, 10, -3 }, { -7542, 10, -4 }, { 37874, 10, -4 }, { -53616, 10, -4 }, { 13561, 10, -4 }, { -3468, 10, -3 }, { 26715, 10, -4 }, { -1681, 10, -4 }, { -1338, 10, -3 }, { -1682, 10, -4 }, { -56151, 10, -4 }, { -57962, 10, -4 }, { -57917, 10, -4 } }, y { { -10498, 10, -4 }, { 7504, 10, -4 }, { -10479, 10, -4 }, { 16689, 10, -4 }, { 23871, 10, -4 }, { 14748, 10, -4 }, { 9371, 10, -4 }, { 591, 10, -4 }, { 3555, 10, -4 }, { -12948, 10, -4 }, { -5804, 10, -4 }, { 1539, 10, -4 }, { -14859, 10, -4 }, { 12313, 10, -4 }, { -284, 10, -3 }, { -24755, 10, -4 }, { -2971, 10, -4 }, { -5027, 10, -4 }, { -16442, 10, -4 }, { -24673, 10, -4 }, { 22524, 10, -4 }, { -25371, 10, -4 }, { -34074, 10, -4 }, { -25383, 10, -4 }, { -15658, 10, -4 }, { -324, 10, -4 }, { -42, 10, -3 } }, z { { -10875, 10, -4 }, { 24, 10, -4 }, { 10923, 10, -4 }, { -1, 10, -4 }, { -6, 10, -4 }, { -26, 10, -4 }, { 12, 10, -4 }, { -8, 10, -4 }, { -11, 10, -4 }, { -11, 10, -4 }, { -19, 10, -4 }, { -18, 10, -4 }, { -6, 10, -4 }, { -3, 10, -4 }, { 6, 10, -4 }, { -2, 10, -3 }, { 9, 10, -4 }, { 31, 10, -4 }, { -7, 10, -4 }, { -8, 10, -4 }, { 1, 10, -2 }, { -9239, 10, -4 }, { -27, 10, -4 }, { 9198, 10, -4 }, { -22, 10, -4 }, { -8839, 10, -4 }, { 8973, 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 "00671A3E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 636422, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 25428, 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 { "10967382 1 18410855473377248935", "11132069 177 18272368680891822115", "11458722 379 18409452457616709663", "12032990 46 18413112748915410605", "12236239 1 17748825211113986578", "12592029 89 18335986380767947771", "13140716 1 18266738172003559875", "13221675 6 18409167718396093907", "13288520 33 18411984654533428927", "13380535 76 18412546505007345159", "13533116 47 15123521271914684814", "13581323 91 18411136930846854548", "13690532 89 18408321086163722275", "13862211 1 18410568505448882375", "14115302 16 18041287663482300791", "14144814 61 18408884014563270434", "15099037 51 18410572903363206567", "15196674 1 18410575054651061863", "15375358 24 18272933842990888254", "15375462 189 18040988523452840426", "15536298 74 18341330101583252096", "16752209 62 18336533946226992539", "16945 1 18410856534328954183", "17802600 8 18411696595424776297", "17804303 29 18412547617239967617", "18186145 218 17604418721556054943", "18522853 276 18412262847949578969", "19141452 34 17988645233389408127", "200 152 17775564252165754863", "20028762 73 17986956439628178015", "20510252 161 18272652307436398769", "20645477 70 17346325847806241630", "21029758 11 18343579663998680945", "21029758 27 18186810209694500165", "21267235 1 18410019844371379627", "2297311 6 18271820007467721772", "23175994 123 17203334411472903193", "23402539 116 18272080613599105455", "23463225 33 18335419054110488774", "23559900 14 18270959171610268792", "2748010 2 18194680599709201119", "3286 77 17131546245555824249", "335352 9 18410573985721170263", "34934 24 18267298910396606274", "4214541 1 18410855426174858660", "43471831 8 18263079925056498779", "474 4 17096660996607228052", "5104073 3 18411419526957911729", "5374978 207 18411412934357094152", "54173680 148 18192997234475188715", "559249 180 18043803196063704618", "59755656 215 18337673019210385191", "69090 78 18272649069305272951", "7364860 26 18197498639363877280", "8809292 202 18335142045989592859", "9709674 26 18341899618758232790" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 32691, 10, -2 }, { 892, 10, -2 }, { 199, 10, -2 }, { 67, 10, -2 }, { 197, 10, -2 }, { 3, 10, -2 }, { 0, 10, 0 }, { -123, 10, -2 }, { 1, 10, -2 }, { -61, 10, -2 }, { 0, 10, 0 }, { 34, 10, -2 }, { -13, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 709017, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 181, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "21", "1 -0.34", "10 -0.14", "11 -0.15", "12 -0.04", "13 -0.14", "14 0.77", "15 0.37", "16 0.14", "17 1.16", "18 0.06", "19 0.15", "2 -0.34", "20 0.15", "21 0.4", "3 -0.34", "4 -0.06", "5 -0.57", "6 -0.52", "7 -0.66", "8 0.01", "9 0.08" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 14, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "5", "1 5 acceptor", "1 7 acceptor", "1 7 donor", "5 4 6 9 11 12 rings", "6 7 8 10 13 14 15 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 3 } } }