PC-Compounds ::= { { id { id cid 12675 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { f, f, f, f, f, f, f, f, f, f, f, f, c, c, c, c, c } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 13, 14, 15 }, aid2 { 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 14, 15, 16, 17 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -5039, 10, -4 }, { 5137, 10, -4 }, { 7151, 10, -4 }, { 20412, 10, -4 }, { -714, 10, -3 }, { -2034, 10, -3 }, { 11098, 10, -4 }, { 29322, 10, -4 }, { 24511, 10, -4 }, { -11272, 10, -4 }, { -24869, 10, -4 }, { -29046, 10, -4 }, { 33, 10, -4 }, { 11564, 10, -4 }, { -11526, 10, -4 }, { 19169, 10, -4 }, { -19166, 10, -4 } }, y { { -18801, 10, -4 }, { -18692, 10, -4 }, { 4194, 10, -4 }, { -11974, 10, -4 }, { 4324, 10, -4 }, { -11947, 10, -4 }, { 1596, 10, -3 }, { 12638, 10, -4 }, { -448, 10, -4 }, { 15896, 10, -4 }, { -494, 10, -4 }, { 12654, 10, -4 }, { -10514, 10, -4 }, { -2819, 10, -4 }, { -2805, 10, -4 }, { 6463, 10, -4 }, { 6364, 10, -4 } }, z { { 9557, 10, -4 }, { -9672, 10, -4 }, { 16962, 10, -4 }, { 11124, 10, -4 }, { -16864, 10, -4 }, { -11174, 10, -4 }, { -8099, 10, -4 }, { 3447, 10, -4 }, { -13242, 10, -4 }, { 8383, 10, -4 }, { 13167, 10, -4 }, { -3723, 10, -4 }, { -19, 10, -4 }, { 6218, 10, -4 }, { -6184, 10, -4 }, { -2919, 10, -4 }, { 3038, 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 "0000318300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 67124, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 0, 10, 0 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "12423570 1 11318235562363024290", "12808571 1 17559141854778834481", "13024252 1 13407618009484613804", "13027679 85 16376055050921657283", "13299463 15 16557909090325037380", "14817 1 11008809926285304297", "15775835 57 18410284817899187676", "16945 1 18410583885051133383", "19837323 101 18198916970439288698", "20511035 2 17461696447113967036", "21922407 69 18336250302138888019", "22802520 49 17774178871440472436", "23402539 116 17772170158206957358", "23419403 2 16311690834591325402", "2748010 2 17606095326464499892", "430814 3 18409726257396756303", "5084963 1 18190994907425220486", "528886 8 18343027666153413486", "63268167 104 18261098660884566860" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 26257, 10, -2 }, { 341, 10, -2 }, { 162, 10, -2 }, { 136, 10, -2 }, { 0, 10, 0 }, { 25, 10, -2 }, { 0, 10, 0 }, { -107, 10, -2 }, { -1, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1, 10, -2 }, { 9, 10, -2 }, { -22, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 559776, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1449, 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, 5, 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 { "17", "1 -0.34", "10 -0.34", "11 -0.34", "12 -0.34", "13 0.68", "14 0.68", "15 0.68", "16 1.02", "17 1.02", "2 -0.34", "3 -0.34", "4 -0.34", "5 -0.34", "6 -0.34", "7 -0.34", "8 -0.34", "9 -0.34" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 4, 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 { "0" } } }, count { heavy-atom 17, 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 1 } } }