PC-Compounds ::= { { id { id cid 67275149 }, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, element { f, f, f, o, n, n, c, c, c, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 23, 23, 24, 25, 26, 26, 27, 28 }, aid2 { 22, 22, 22, 27, 49, 10, 11, 13, 19, 24, 8, 9, 12, 29, 10, 30, 31, 11, 32, 33, 34, 35, 36, 37, 14, 38, 39, 15, 17, 16, 18, 19, 21, 20, 22, 24, 40, 23, 41, 26, 25, 42, 27, 43, 25, 44, 45, 46, 28, 47, 28, 48 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, 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, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { -58415, 10, -4 }, { -36689, 10, -4 }, { -47482, 10, -4 }, { 43937, 10, -4 }, { 14261, 10, -4 }, { 53854, 10, -4 }, { -13724, 10, -4 }, { -4974, 10, -4 }, { -5026, 10, -4 }, { 6592, 10, -4 }, { 6588, 10, -4 }, { -25014, 10, -4 }, { 27603, 10, -4 }, { -36307, 10, -4 }, { 38072, 10, -4 }, { -46889, 10, -4 }, { 30281, 10, -4 }, { -36093, 10, -4 }, { 51223, 10, -4 }, { -57259, 10, -4 }, { 35691, 10, -4 }, { -47337, 10, -4 }, { -46463, 10, -4 }, { 43466, 10, -4 }, { -57046, 10, -4 }, { 61619, 10, -4 }, { 46276, 10, -4 }, { 59255, 10, -4 }, { -17878, 10, -4 }, { -10772, 10, -4 }, { -929, 10, -4 }, { -1025, 10, -4 }, { -11068, 10, -4 }, { 2771, 10, -4 }, { 12988, 10, -4 }, { 13011, 10, -4 }, { 2754, 10, -4 }, { -21244, 10, -4 }, { -2864, 10, -3 }, { 2244, 10, -3 }, { -2799, 10, -3 }, { -65605, 10, -4 }, { 25598, 10, -4 }, { -46311, 10, -4 }, { 46165, 10, -4 }, { -65122, 10, -4 }, { 71877, 10, -4 }, { 67619, 10, -4 }, { 34374, 10, -4 } }, y { { 19447, 10, -4 }, { 20186, 10, -4 }, { 9474, 10, -4 }, { -31928, 10, -4 }, { 6683, 10, -4 }, { 16759, 10, -4 }, { 905, 10, -4 }, { -8178, 10, -4 }, { 7735, 10, -4 }, { -434, 10, -4 }, { 15404, 10, -4 }, { -7039, 10, -4 }, { 9802, 10, -4 }, { -9541, 10, -4 }, { 1014, 10, -4 }, { -527, 10, -4 }, { 21981, 10, -4 }, { -21076, 10, -4 }, { 4947, 10, -4 }, { -3048, 10, -4 }, { -11391, 10, -4 }, { 1189, 10, -3 }, { -23598, 10, -4 }, { 24954, 10, -4 }, { -14584, 10, -4 }, { -3788, 10, -4 }, { -19929, 10, -4 }, { -1612, 10, -3 }, { 8757, 10, -4 }, { -12683, 10, -4 }, { -16395, 10, -4 }, { 188, 10, -4 }, { 1466, 10, -3 }, { 6775, 10, -4 }, { -7514, 10, -4 }, { 19241, 10, -4 }, { 24032, 10, -4 }, { -16648, 10, -4 }, { -1963, 10, -4 }, { 29009, 10, -4 }, { -28267, 10, -4 }, { 3825, 10, -4 }, { -14511, 10, -4 }, { -32592, 10, -4 }, { 34323, 10, -4 }, { -16552, 10, -4 }, { -1037, 10, -4 }, { -2268, 10, -3 }, { -32921, 10, -4 } }, z { { -5266, 10, -4 }, { -5734, 10, -4 }, { -21198, 10, -4 }, { -14334, 10, -4 }, { 966, 10, -4 }, { 9907, 10, -4 }, { -3713, 10, -4 }, { 4985, 10, -4 }, { -14312, 10, -4 }, { 11282, 10, -4 }, { -7989, 10, -4 }, { -10235, 10, -4 }, { 385, 10, -3 }, { -621, 10, -4 }, { 756, 10, -4 }, { 522, 10, -4 }, { 9932, 10, -4 }, { 7218, 10, -4 }, { 4004, 10, -4 }, { 9504, 10, -4 }, { -5404, 10, -4 }, { -7764, 10, -4 }, { 16202, 10, -4 }, { 12725, 10, -4 }, { 17345, 10, -4 }, { 93, 10, -3 }, { -8366, 10, -4 }, { -5193, 10, -4 }, { 2738, 10, -4 }, { 13096, 10, -4 }, { -1067, 10, -4 }, { -21212, 10, -4 }, { -20292, 10, -4 }, { 18619, 10, -4 }, { 16698, 10, -4 }, { -16012, 10, -4 }, { -2403, 10, -4 }, { -14007, 10, -4 }, { -19218, 10, -4 }, { 12532, 10, -4 }, { 6376, 10, -4 }, { 10567, 10, -4 }, { -7994, 10, -4 }, { 22287, 10, -4 }, { 17488, 10, -4 }, { 24335, 10, -4 }, { 3313, 10, -4 }, { -7445, 10, -4 }, { -15801, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0402898D00000001" }, { 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 { 887105, 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 { 35554, 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 { "10319926 262 18187653518027820767", "10673678 19 18118695542138650388", "11370993 144 18343023285529650345", "11545043 162 18334013908494193449", "12107183 9 17556878930978734450", "12128747 34 18340487755433031325", "12166972 35 14345782856532447798", "12236239 1 16415478277027829436", "12616971 3 16917074377353709777", "12730499 353 18341334483341216720", "13402501 40 18335144193753276802", "13533116 47 17988929981157247242", "13583140 156 17702376445704618873", "13675066 3 18337107964306029781", "13782708 43 18335701663011807114", "14341114 176 18411422834098741537", "14856354 85 15719686407023527643", "15081414 286 18339363067029239136", "15183329 4 18131067117306805596", "15348495 7 18339080496497602083", "15361156 5 18409166627743387828", "17349148 13 15502370140652352041", "17844677 252 18114186371094002129", "1813 80 17022901280531759988", "20511986 3 16916487238635139782", "20567600 75 18412825776665378447", "21033648 29 18270949246004145289", "21033650 10 17095809798102076796", "21279426 13 18338234856186670621", "21315759 148 18261677072683253043", "21623969 137 18342744022345383942", "21792961 116 18341334376236222478", "21792965 131 17703216434731127343", "22061861 79 18344146977285180814", "2303208 19 18334019397172448795", "23081809 10 16272208617256326904", "23522609 53 15647343970179607492", "23559900 14 18409725162270195456", "239999 70 18261110807748198042", "3178227 256 18272933856677325282", "394071 54 17346326964339651814", "397830 11 18336264668635753289", "4073 2 18334575750298547184", "4144715 1 18335146435726030265", "46194498 28 18260551126428809548", "5104073 3 18409725153970204016", "59755656 215 18260264110158205371", "8863177 126 18408889555245629762", "9995097 60 18412826893109046211" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 53857, 10, -2 }, { 1716, 10, -2 }, { 266, 10, -2 }, { 146, 10, -2 }, { 19, 10, -1 }, { 47, 10, -2 }, { -6, 10, -2 }, { 291, 10, -2 }, { 215, 10, -2 }, { -144, 10, -2 }, { -1, 10, -2 }, { 111, 10, -2 }, { 4, 10, -2 }, { 42, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1183706, 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 { 2911, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 59, 31, 65, 56, 42, 29, 57, 43, 62, 41, 60, 27, 48, 64, 50, 5, 47, 54, 52, 51, 33, 18, 34, 16, 55, 17, 44, 39, 38, 45, 63, 8, 49, 12, 23, 46, 58, 26, 22, 28, 40, 53, 36, 25, 9, 32, 10, 37, 30, 35, 13, 15, 4, 61, 20, 7, 3, 19, 11, 2, 6, 21, 24, 14 } } } } }, 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 { "34", "1 -0.34", "10 0.37", "11 0.37", "12 0.14", "13 0.1", "14 -0.14", "16 -0.14", "17 -0.15", "18 -0.15", "19 0.31", "2 -0.34", "20 -0.15", "21 -0.15", "22 1.16", "23 -0.15", "24 0.16", "25 -0.15", "26 -0.15", "27 0.08", "28 -0.15", "3 -0.34", "4 -0.53", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.45", "5 -0.84", "6 -0.62" } }, { 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 { 52, 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 { "7", "1 4 donor", "1 5 cation", "1 6 acceptor", "6 14 16 18 20 23 25 rings", "6 15 19 21 26 27 28 rings", "6 5 7 8 9 10 11 rings", "6 6 13 15 17 19 24 rings" } } }, count { heavy-atom 28, 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 } } }