PC-Compounds ::= { { id { id cid 55333577 }, 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 }, element { s, f, f, f, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 6, 6, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 23, 24 }, aid2 { 13, 15, 22, 22, 22, 17, 15, 17, 33, 16, 9, 10, 25, 26, 11, 27, 28, 12, 29, 30, 13, 31, 32, 13, 14, 15, 16, 18, 19, 20, 21, 22, 23, 34, 24, 35, 24, 36, 37 }, order { single, single, single, single, single, double, single, single, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, double, single, single, single, single, single, double, 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, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, conformers { { x { { -17241, 10, -4 }, { 4399, 10, -3 }, { 23092, 10, -4 }, { 29079, 10, -4 }, { 10459, 10, -4 }, { 782, 10, -4 }, { -21129, 10, -4 }, { -59679, 10, -4 }, { -58255, 10, -4 }, { -49392, 10, -4 }, { -44403, 10, -4 }, { -35719, 10, -4 }, { -33666, 10, -4 }, { -23422, 10, -4 }, { -12602, 10, -4 }, { -22156, 10, -4 }, { 11458, 10, -4 }, { 25017, 10, -4 }, { 35209, 10, -4 }, { 27465, 10, -4 }, { 47848, 10, -4 }, { 32864, 10, -4 }, { 40104, 10, -4 }, { 50296, 10, -4 }, { -69792, 10, -4 }, { -58339, 10, -4 }, { -59872, 10, -4 }, { -66005, 10, -4 }, { -49272, 10, -4 }, { -52472, 10, -4 }, { -42931, 10, -4 }, { -43945, 10, -4 }, { 3262, 10, -4 }, { 19638, 10, -4 }, { 55943, 10, -4 }, { 42013, 10, -4 }, { 60137, 10, -4 } }, y { { -1233, 10, -3 }, { -1968, 10, -3 }, { -14495, 10, -4 }, { -25321, 10, -4 }, { -13109, 10, -4 }, { 5799, 10, -4 }, { 33913, 10, -4 }, { -33, 10, -2 }, { -12584, 10, -4 }, { 8111, 10, -4 }, { -19223, 10, -4 }, { 3152, 10, -4 }, { -9221, 10, -4 }, { 1019, 10, -3 }, { 2919, 10, -4 }, { 23289, 10, -4 }, { -2034, 10, -4 }, { 3989, 10, -4 }, { -2233, 10, -4 }, { 16072, 10, -4 }, { 3627, 10, -4 }, { -15177, 10, -4 }, { 21933, 10, -4 }, { 15712, 10, -4 }, { 907, 10, -4 }, { -9176, 10, -4 }, { -6754, 10, -4 }, { -20326, 10, -4 }, { 13131, 10, -4 }, { 15524, 10, -4 }, { -2381, 10, -3 }, { -27223, 10, -4 }, { 14858, 10, -4 }, { 21019, 10, -4 }, { -1029, 10, -4 }, { 31337, 10, -4 }, { 20277, 10, -4 } }, z { { -7632, 10, -4 }, { 14975, 10, -4 }, { 18003, 10, -4 }, { 189, 10, -4 }, { -11864, 10, -4 }, { -1637, 10, -4 }, { 13286, 10, -4 }, { 5308, 10, -4 }, { -6843, 10, -4 }, { 4955, 10, -4 }, { -7358, 10, -4 }, { 1395, 10, -4 }, { -441, 10, -3 }, { 311, 10, -3 }, { -137, 10, -3 }, { 8729, 10, -4 }, { -6693, 10, -4 }, { -5791, 10, -4 }, { 1417, 10, -4 }, { -12316, 10, -4 }, { 2102, 10, -4 }, { 8499, 10, -4 }, { -11631, 10, -4 }, { -4423, 10, -4 }, { 5645, 10, -4 }, { 14481, 10, -4 }, { -16003, 10, -4 }, { -6574, 10, -4 }, { 14696, 10, -4 }, { -2524, 10, -4 }, { -17201, 10, -4 }, { 134, 10, -4 }, { 2279, 10, -4 }, { -18011, 10, -4 }, { 7653, 10, -4 }, { -16719, 10, -4 }, { -3893, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "034C52C900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 503422, 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 { 30504, 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 { "10595046 47 18335421313553391581", "10670039 82 18200892715952915492", "10906281 52 18129962130397606527", "10912923 1 18412265047426339739", "11595378 159 18343017774601338853", "12107183 9 17832987143968100729", "12236239 1 18410012156268916317", "12553582 1 17988636445753984085", "12596602 18 18187083957951088619", "12788726 201 18271813406387915633", "13009979 54 18127407857179772002", "13167823 11 18334574629412517379", "13533116 47 18259702293912516194", "13631057 29 17974292328522199319", "14178342 30 18053661382547064447", "14341114 176 18409733936951411790", "14341114 328 18413673517373799983", "14739800 52 18201143465055285648", "14787075 74 18336827588930617723", "14849402 71 18266454486037193784", "15250474 111 18339349855667859599", "15927050 60 16977864421407867797", "17349148 13 18409167697248227295", "17492 89 18339644421351187623", "17844677 252 17967248663934562165", "17857418 61 18410005555342155527", "18681886 176 18059860627221652620", "19377110 9 18413116060599102841", "200 152 18334856143186202717", "20511986 3 18337659910627105077", "20645477 70 18040429984462590598", "20715895 44 18050564037513641685", "21033648 29 15195286396033431027", "21065198 48 18409168783727246864", "21792964 463 17750541540540184077", "22224240 67 17968372468414601416", "23366157 5 17979911941600833849", "23402539 116 18343018917537328693", "23557571 272 17274554130532873897", "23559900 14 17773326629511905503", "23598288 3 18201146651504073293", "300161 21 18408881858668977519", "3004659 81 18409450275757265415", "312423 11 18335714788273114220", "34797466 226 16701468994859041957", "3633792 109 18040983034822369575", "4340502 62 17676206921996578027", "474 4 17968383467403886068", "5104073 3 18410579474652464585", "5758199 1 18261956379540684132", "67856867 119 18408881867037768548", "7097593 13 18049156666502523298", "7164475 11 18340207388579046957", "8272917 22 18187366541124274526" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46011, 10, -2 }, { 1318, 10, -2 }, { 264, 10, -2 }, { 121, 10, -2 }, { 524, 10, -2 }, { 92, 10, -2 }, { -19, 10, -2 }, { -117, 10, -2 }, { -12, 10, -2 }, { -5, 10, -1 }, { -67, 10, -2 }, { -72, 10, -2 }, { -7, 10, -2 }, { -277, 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 { 990595, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2547, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.01.18" }, value ivec { 1, 7, 13, 6, 11, 10, 9, 3, 8, 12, 2, 5, 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 { "27", "1 -0.08", "10 0.18", "11 0.18", "12 -0.18", "13 -0.14", "14 0.02", "15 0.1", "16 0.54", "17 0.54", "18 0.09", "19 -0.14", "2 -0.34", "20 -0.15", "21 -0.15", "22 1.16", "23 -0.15", "24 -0.15", "3 -0.34", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.34", "5 -0.57", "6 -0.49", "7 -0.56" } }, { 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 { 48, 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 { "6", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "5 1 12 13 14 15 rings", "6 18 19 20 21 23 24 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 24, 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 3 } } }