PC-Compounds ::= { { id { id cid 54693585 }, 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 }, element { o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 23, 24, 25, 25, 26 }, aid2 { 16, 42, 13, 22, 8, 11, 13, 22, 23, 43, 23, 25, 24, 26, 9, 27, 28, 10, 29, 30, 14, 31, 32, 12, 17, 16, 18, 15, 19, 33, 34, 16, 22, 20, 35, 21, 36, 37, 38, 39, 21, 40, 41, 24, 44, 26, 45, 46 }, order { single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, 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, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { -12851, 10, -4 }, { 3567, 10, -4 }, { -22557, 10, -4 }, { 1899, 10, -3 }, { -26635, 10, -4 }, { -45932, 10, -4 }, { -59891, 10, -4 }, { 30337, 10, -4 }, { 36329, 10, -4 }, { 48233, 10, -4 }, { 21508, 10, -4 }, { 10664, 10, -4 }, { 6063, 10, -4 }, { 54479, 10, -4 }, { -5388, 10, -4 }, { -31, 10, -2 }, { 34599, 10, -4 }, { 13174, 10, -4 }, { 66113, 10, -4 }, { 36911, 10, -4 }, { 26197, 10, -4 }, { -19168, 10, -4 }, { -40152, 10, -4 }, { -47009, 10, -4 }, { -58814, 10, -4 }, { -6567, 10, -3 }, { 37743, 10, -4 }, { 26987, 10, -4 }, { 28631, 10, -4 }, { 39478, 10, -4 }, { 55795, 10, -4 }, { 44966, 10, -4 }, { 58013, 10, -4 }, { 46929, 10, -4 }, { 43405, 10, -4 }, { 5156, 10, -4 }, { 73991, 10, -4 }, { 62837, 10, -4 }, { 70436, 10, -4 }, { 47082, 10, -4 }, { 27941, 10, -4 }, { -1084, 10, -3 }, { -22233, 10, -4 }, { -43107, 10, -4 }, { -63464, 10, -4 }, { -7602, 10, -3 } }, y { { -25433, 10, -4 }, { 16915, 10, -4 }, { 4735, 10, -4 }, { 732, 10, -4 }, { 877, 10, -4 }, { 3878, 10, -4 }, { 13315, 10, -4 }, { 953, 10, -3 }, { 1514, 10, -3 }, { 2427, 10, -3 }, { -12512, 10, -4 }, { -21005, 10, -4 }, { 5548, 10, -4 }, { 29593, 10, -4 }, { -3702, 10, -4 }, { -16173, 10, -4 }, { -17273, 10, -4 }, { -34054, 10, -4 }, { 38942, 10, -4 }, { -30227, 10, -4 }, { -38623, 10, -4 }, { 1141, 10, -4 }, { 4784, 10, -4 }, { 9419, 10, -4 }, { 7773, 10, -4 }, { 12408, 10, -4 }, { 4232, 10, -4 }, { 17905, 10, -4 }, { 20847, 10, -4 }, { 7215, 10, -4 }, { 18733, 10, -4 }, { 32663, 10, -4 }, { 21238, 10, -4 }, { 3497, 10, -3 }, { -11275, 10, -4 }, { -41091, 10, -4 }, { 33788, 10, -4 }, { 47589, 10, -4 }, { 42621, 10, -4 }, { -3374, 10, -3 }, { -48732, 10, -4 }, { -2921, 10, -3 }, { -2371, 10, -4 }, { 10432, 10, -4 }, { 7047, 10, -4 }, { 15536, 10, -4 } }, z { { 1214, 10, -4 }, { -13385, 10, -4 }, { -19798, 10, -4 }, { -7231, 10, -4 }, { 3074, 10, -4 }, { 16824, 10, -4 }, { -5596, 10, -4 }, { -9991, 10, -4 }, { 2849, 10, -4 }, { -91, 10, -4 }, { -2499, 10, -4 }, { 199, 10, -4 }, { -9305, 10, -4 }, { 12804, 10, -4 }, { -6386, 10, -4 }, { -1874, 10, -4 }, { -464, 10, -4 }, { 4869, 10, -4 }, { 9912, 10, -4 }, { 4167, 10, -4 }, { 6837, 10, -4 }, { -8585, 10, -4 }, { 4682, 10, -4 }, { -6331, 10, -4 }, { 17559, 10, -4 }, { 6547, 10, -4 }, { -16093, 10, -4 }, { -16231, 10, -4 }, { 8208, 10, -4 }, { 9706, 10, -4 }, { -5789, 10, -4 }, { -6351, 10, -4 }, { 18959, 10, -4 }, { 18656, 10, -4 }, { -2519, 10, -4 }, { 6943, 10, -4 }, { 4326, 10, -4 }, { 4054, 10, -4 }, { 1927, 10, -3 }, { 5633, 10, -4 }, { 10397, 10, -4 }, { 9941, 10, -4 }, { 11653, 10, -4 }, { -16323, 10, -4 }, { 27312, 10, -4 }, { 7146, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03428ED100000002" }, { 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 { 786526, 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 { 45696, 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 { "10006869 2 18130224844198370457", "10411042 1 17688026414704112914", "10493431 412 18337672039467107628", "11578080 2 18342741865860345427", "12035758 1 18262220133508699202", "12236239 1 17916578731705222807", "12390115 104 18195814192155866940", "12422481 6 17822004346115403072", "12596602 18 18131358509895726865", "13140716 1 18334853931363090858", "13533116 47 18263934254486527195", "13540713 4 17823685370160476981", "13540713 5 18199729466694137566", "13631057 29 18055907947676811871", "13955234 65 18336265631009543298", "14178342 30 18118123799632273622", "14251764 75 18267584787894884264", "14415360 78 18051954107336045660", "14565420 104 18411420643807754688", "14739800 52 17989199348041278976", "14790565 3 17682142180337061548", "14849402 71 18410860928444637928", "15420108 30 18339633568612363270", "15475509 35 16588581986070082786", "15475509 84 18053386487518715761", "15927050 60 18339923831087049470", "17913733 40 18408603677552666920", "19438510 23 17846217825626687456", "1979834 28 18113907060691274636", "21049683 271 18043261146006825334", "21130935 74 18262810575747924059", "21267235 1 17972886852288854830", "22122407 14 18127705837848196553", "22182313 1 17677320615627120805", "23559900 14 17314240964493985367", "23845131 108 18335982072836648026", "249999 5 18408885110133534226", "283562 15 17834382793929221238", "2838139 119 17060062583386955648", "3178227 256 18334292034203664906", "3411729 13 18411418419114720440", "3421961 26 18115594725093000807", "38570 142 18129955562933921884", "5104073 3 18334861623549064491", "5385378 56 18409446995124957104", "58807428 26 18261103132567929818", "6679774 75 17603308185544277106", "9896288 288 17829044661424940858" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49754, 10, -2 }, { 1445, 10, -2 }, { 441, 10, -2 }, { 133, 10, -2 }, { 122, 10, -1 }, { 183, 10, -2 }, { 4, 10, -2 }, { -167, 10, -1 }, { 633, 10, -2 }, { -1003, 10, -2 }, { 168, 10, -2 }, { 94, 10, -2 }, { -58, 10, -2 }, { 71, 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 { 1065573, 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 { 2728, 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 { 2, 22, 27, 33, 30, 20, 15, 31, 19, 24, 21, 5, 32, 16, 8, 29, 7, 34, 14, 28, 10, 11, 4, 13, 26, 17, 25, 18, 9, 6, 23, 1, 3, 12 } } } } }, 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 { "31", "1 -0.53", "11 0.12", "12 0.03", "13 0.62", "15 0.03", "16 0.05", "17 -0.15", "18 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.62", "23 0.43", "24 0.16", "25 0.16", "26 0.16", "3 -0.57", "35 0.15", "36 0.15", "4 -0.48", "40 0.15", "41 0.15", "42 0.45", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "5 -0.55", "6 -0.62", "7 -0.62", "8 0.3" } }, { 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 { 7, 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 { "9", "1 1 donor", "1 19 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 7 acceptor", "6 11 12 17 18 20 21 rings", "6 4 11 12 13 15 16 rings", "6 6 7 23 24 25 26 rings" } } }, count { heavy-atom 26, 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 11 } } }