PC-Compounds ::= { { id { id cid 54699214 }, 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 }, element { o, o, o, o, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 12, 15, 17, 14, 37, 15, 6, 7, 10, 22, 8, 23, 24, 9, 25, 26, 9, 27, 28, 29, 30, 11, 31, 32, 12, 33, 34, 13, 14, 15, 16, 17, 18, 19, 20, 35, 21, 36, 21, 38, 39 }, order { double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, 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, 38, 39 }, conformers { { x { { 13045, 10, -4 }, { -25909, 10, -4 }, { -166, 10, -3 }, { -891, 10, -3 }, { 35116, 10, -4 }, { 3052, 10, -3 }, { 49791, 10, -4 }, { 37443, 10, -4 }, { 49784, 10, -4 }, { 33092, 10, -4 }, { 18439, 10, -4 }, { 9464, 10, -4 }, { -4327, 10, -4 }, { -8793, 10, -4 }, { -12928, 10, -4 }, { -22409, 10, -4 }, { -30602, 10, -4 }, { -27749, 10, -4 }, { -43703, 10, -4 }, { -40862, 10, -4 }, { -48842, 10, -4 }, { 29871, 10, -4 }, { 19653, 10, -4 }, { 33829, 10, -4 }, { 55892, 10, -4 }, { 53939, 10, -4 }, { 4011, 10, -3 }, { 308, 10, -2 }, { 49042, 10, -4 }, { 59012, 10, -4 }, { 3664, 10, -3 }, { 39101, 10, -4 }, { 1753, 10, -3 }, { 14975, 10, -4 }, { -21838, 10, -4 }, { -49834, 10, -4 }, { 7156, 10, -4 }, { -44824, 10, -4 }, { -59002, 10, -4 } }, y { { 13441, 10, -4 }, { 15414, 10, -4 }, { -1258, 10, -3 }, { 30546, 10, -4 }, { -874, 10, -4 }, { -9165, 10, -4 }, { -4841, 10, -4 }, { -22621, 10, -4 }, { -19856, 10, -4 }, { 14052, 10, -4 }, { 1742, 10, -3 }, { 13473, 10, -4 }, { 9485, 10, -4 }, { -2801, 10, -4 }, { 19356, 10, -4 }, { -6915, 10, -4 }, { 2463, 10, -4 }, { -19705, 10, -4 }, { -416, 10, -4 }, { -22759, 10, -4 }, { -13116, 10, -4 }, { -4333, 10, -4 }, { -10365, 10, -4 }, { -4639, 10, -4 }, { 25, 10, -3 }, { -2429, 10, -4 }, { -27136, 10, -4 }, { -29629, 10, -4 }, { -25403, 10, -4 }, { -23033, 10, -4 }, { 1939, 10, -3 }, { 17669, 10, -4 }, { 28265, 10, -4 }, { 12729, 10, -4 }, { -27503, 10, -4 }, { 7118, 10, -4 }, { -9113, 10, -4 }, { -32716, 10, -4 }, { -15531, 10, -4 } }, z { { 18836, 10, -4 }, { -6198, 10, -4 }, { 13298, 10, -4 }, { -6326, 10, -4 }, { 119, 10, -4 }, { -11833, 10, -4 }, { 1379, 10, -4 }, { -9899, 10, -4 }, { -1294, 10, -4 }, { -1813, 10, -4 }, { -446, 10, -3 }, { 7098, 10, -4 }, { 3619, 10, -4 }, { 6709, 10, -4 }, { -3313, 10, -4 }, { 2991, 10, -4 }, { -3291, 10, -4 }, { 5125, 10, -4 }, { -7182, 10, -4 }, { 1273, 10, -4 }, { -4839, 10, -4 }, { 9116, 10, -4 }, { -1228, 10, -3 }, { -21263, 10, -4 }, { -6184, 10, -4 }, { 11216, 10, -4 }, { -19509, 10, -4 }, { -4711, 10, -4 }, { 8132, 10, -4 }, { -6252, 10, -4 }, { 7089, 10, -4 }, { -10248, 10, -4 }, { -5766, 10, -4 }, { -13728, 10, -4 }, { 9869, 10, -4 }, { -12036, 10, -4 }, { 15445, 10, -4 }, { 3068, 10, -4 }, { -781, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342A4CE00000001" }, { 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 { 579951, 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 { 30473, 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 { "10693767 8 18198041755538426751", "116883 192 18408605859512188852", "12363563 72 18341625801781641630", "12596602 18 14979667836157086110", "12623949 98 17177746787868880987", "12824470 246 18130516266329109000", "13402501 40 18413389847458161958", "13544653 18 18131918147975831502", "14251751 18 18410572890325616070", "14251764 30 17896616148878559731", "14341114 328 13470393471149131382", "14790565 3 17474952026255512769", "14866123 147 18196939860007985721", "15163728 17 15069443944697972623", "15196674 1 18410012151958131132", "15352361 1 18411138030596047630", "15848702 151 18342180007313516875", "19141452 34 18343309158589645971", "19862831 5 17095520716426827512", "200 152 18060700585037247018", "20281475 54 18342465849902877984", "20374829 77 18409163316154718803", "20403669 9 18341617001093264262", "20626108 58 18261664879993740554", "20645477 70 18410574037102580298", "21250096 35 18131633374522389802", "21279426 13 18335413552916668645", "21285901 2 18334853947993736709", "23403322 49 18411700971706307150", "23557571 272 18336252514131929024", "23559900 14 18337386145117099564", "2871803 45 18335137592272004578", "3004659 81 18187364342111490390", "3286 77 17846778546075272521", "394222 165 14331428881748676912", "463206 1 18200871893529562022", "474 4 11025783314995274255", "4990 188 18260824938360573411", "5104073 3 18272370858503571496", "9709674 26 18334862757325062234" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 40869, 10, -2 }, { 1024, 10, -2 }, { 28, 10, -1 }, { 107, 10, -2 }, { 246, 10, -2 }, { 34, 10, -2 }, { 2, 10, -1 }, { -713, 10, -2 }, { -206, 10, -2 }, { 15, 10, -2 }, { -33, 10, -2 }, { 23, 10, -2 }, { 3, 10, -2 }, { 93, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 880523, 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 { 2242, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 46, 23, 3, 47, 5, 31, 8, 18, 29, 16, 45, 40, 4, 12, 15, 30, 10, 35, 20, 32, 9, 44, 14, 26, 38, 2, 17, 25, 41, 43, 36, 27, 22, 21, 6, 11, 13, 28, 39, 42, 19, 24, 33, 7, 34, 37 } } } } }, 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 { "20", "1 -0.57", "11 0.06", "12 0.49", "13 0.03", "14 0.05", "15 0.71", "16 0.03", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.23", "20 -0.15", "21 -0.15", "3 -0.53", "35 0.15", "36 0.15", "37 0.45", "38 0.15", "39 0.15", "4 -0.57" } }, { 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 { 5, 10, 0 } }, { 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 { "6", "1 1 acceptor", "1 3 donor", "1 4 acceptor", "5 5 6 7 8 9 rings", "6 16 17 18 19 20 21 rings", "6 2 13 14 15 16 17 rings" } } }, count { heavy-atom 21, 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 7 } } }