InChI,nAtom,LipinskiFailures,nAromBond,nAtomLC,ALogP,nAtomLAC,nHBDon,nAtomP,nRotB,MLogP,naAromAtom,AMR,ALogp2,XLogP,nB,LipinksiFailures
"InChI=1S/C10H9NO6/c1-16-9(12)6-3-4-7(10(13)17-2)8(5-6)11(14)15/h3-5H,1-2H3", 26.0, 0.0, 6.0, 4.0, -0.0241999998688698, 0.0, 0.0, 15.0, 5.0, 1.78999996185303, 6.0, 26.8626003265381, 0.000585640023928136, 1.79900002479553, 17.0, 
"InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3", 31.0, 0.0, 6.0, 7.0, 0.712599992752075, 2.0, 0.0, 9.0, 4.0, 2.55999994277954, 6.0, 32.9245986938477, 0.507798731327057, 3.76699995994568, 14.0, 
"InChI=1S/C5H4ClNO/c6-4-1-2-5(8)7-3-4/h1-3H,(H,7,8)", 12.0, 0.0, 6.0, 0.0, 0.284000009298325, 0.0, 1.0, 7.0, 0.0, 1.67999994754791, 6.0, 8.18019962310791, 0.080655999481678, 1.03299999237061, 8.0, 
"InChI=1S/C8H8Cl2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H,5-6H2", 18.0, 0.0, 6.0, 2.0, 1.51180005073547, 0.0, 0.0, 6.0, 2.0, 2.11999988555908, 6.0, 20.6555995941162, 2.28553915023804, 3.7039999961853, 10.0, 
"InChI=1S/C9H11N/c1-2-8-10-9-6-4-3-5-7-9/h2-7,10H,1,8H2", 21.0, 0.0, 6.0, 4.0, 0.298700004816055, 3.0, 1.0, 7.0, 3.0, 2.33999991416931, 6.0, 18.1594009399414, 0.0892216935753822, 2.98200011253357, 10.0, 
"InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3", 16.0, 0.0, 6.0, 0.0, 0.181700006127357, 0.0, 1.0, 7.0, 0.0, 2.11999988555908, 6.0, 8.06669998168945, 0.033014889806509, 2.36700010299683, 8.0, 
"InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3", 33.0, 0.0, 0.0, 11.0, -2.7014000415802, 10.0, 1.0, 0.0, 8.0, 2.45000004768372, 0.0, 36.4682998657227, 7.29756212234497, 4.2649998664856, 10.0, 
"InChI=1S/C6H6N2O3/c7-4-1-2-6(9)5(3-4)8(10)11/h1-3,9H,7H2", 17.0, 0.0, 6.0, 2.0, -1.25680005550385, 0.0, 2.0, 11.0, 1.0, 1.57000005245209, 6.0, 9.67249965667725, 1.57954621315002, 1.54799997806549, 11.0, 
"InChI=1S/C8H9NO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,9H2,1H3", 19.0, 0.0, 6.0, 2.0, -1.00380003452301, 0.0, 1.0, 9.0, 1.0, 2.11999988555908, 6.0, 14.9925003051758, 1.00761449337006, 1.26800000667572, 10.0, 
"InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3", 38.0, 1.0, 0.0, 19.0, 1.96410000324249, 4.0, 0.0, 4.0, 11.0, 1.57000005245209, 0.0, 77.2726974487305, 3.85768890380859, 2.00699996948242, 18.0, 
"InChI=1S/C3HBr3N2/c4-1-2(5)8-3(6)7-1/h(H,7,8)", 8.0, 0.0, 5.0, 0.0, 1.99380004405975, 0.0, 2.0, 0.0, 0.0, 1.24000000953674, 0.0, 26.6382007598877, 3.97523832321167, 2.49499988555908, 8.0, 
"InChI=1S/C12H24O/c1-3-4-5-6-7-8-9-10-11-12(2)13/h3-11H2,1-2H3", 37.0, 0.0, 0.0, 13.0, -2.47180008888245, 12.0, 0.0, 1.0, 9.0, 2.67000007629395, 0.0, 44.511100769043, 6.10979509353638, 4.98999977111816, 12.0, 
"InChI=1S/2C9H13N.H2O4S/c2*1-8(10)7-9-5-3-2-4-6-9;1-5(2,3)4/h2*2-6,8H,7,10H2,1H3;(H2,1,2,3,4)", 53.0, 1.0, 12.0, 5.0, -2.03099989891052, 3.0, 4.0, 6.0, 4.0, 2.67000007629395, 12.0, 49.9654006958008, 4.12496089935303, 5.40000009536743, 24.0, 
"InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3", 15.0, 0.0, 0.0, 5.0, -0.973399996757507, 4.0, 1.0, 0.0, 2.0, 1.78999996185303, 0.0, 18.9986991882324, 0.947507560253143, 0.851000010967255, 4.0, 
"InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17?,19+,20+/m0/s1", 55.0, 1.0, 0.0, 7.0, 2.50430011749268, 5.0, 1.0, 2.0, 4.0, 3.54999995231628, 0.0, 89.8442993164062, 6.27151870727539, 7.24399995803833, 22.0, 
"InChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3", 26.0, 0.0, 0.0, 10.0, -1.17030000686646, 6.0, 0.0, 3.0, 6.0, 2.11999988555908, 0.0, 33.9734001159668, 1.36960208415985, 2.72900009155273, 9.0, 
"InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3", 13.0, 0.0, 0.0, 5.0, -0.394300013780594, 4.0, 0.0, 1.0, 2.0, 1.78999996185303, 0.0, 19.6534004211426, 0.155472487211227, 1.15600001811981, 4.0, 
"InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2", 27.0, 0.0, 12.0, 0.0, 4.00139999389648, 0.0, 2.0, 7.0, 2.0, 2.00999999046326, 12.0, 43.4238014221191, 16.0112018585205, 3.76799988746643, 22.0, 
"InChI=1S/C8H5F3O/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-5H", 17.0, 0.0, 6.0, 3.0, 0.905700027942657, 0.0, 0.0, 8.0, 2.0, 1.89999997615814, 6.0, 12.7285003662109, 0.820292472839355, 3.7720000743866, 12.0, 
"InChI=1S/C12H8F2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H", 23.0, 0.0, 12.0, 0.0, 0.805299997329712, 0.0, 0.0, 13.0, 2.0, 2.45000004768372, 12.0, 3.36409997940063, 0.648508071899414, 4.60200023651123, 16.0, 
"InChI=1S/C9H11NO2.CH4O3S/c1-2-12-9(11)7-4-3-5-8(10)6-7;1-5(2,3)4/h3-6H,2,10H2,1H3;1H3,(H,2,3,4)", 32.0, , 6.0, 5.0, -0.927500009536743, 2.0, 2.0, 10.0, 3.0, 1.78999996185303, 6.0, 37.1203994750977, 0.860256254673004, , 16.0, 
"InChI=1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2", 22.0, 1.0, 11.0, 0.0, 0.124799996614456, 0.0, 0.0, 10.0, 0.0, 2.77999997138977, 10.0, 9.73079967498779, 0.0155750401318073, 6.24399995803833, 14.0, 
"InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H", 15.0, 0.0, 10.0, 0.0, -0.154100000858307, 0.0, 0.0, 7.0, 0.0, 2.23000001907349, 6.0, 1.61909997463226, 0.0237468108534813, 2.64599990844727, 10.0, 
"InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3", 28.0, 0.0, 0.0, 9.0, -2.41499996185303, 8.0, 1.0, 0.0, 6.0, 2.23000001907349, 0.0, 32.3026008605957, 5.83222484588623, 3.05999994277954, 8.0, 
"InChI=1S/C2H6OS/c1-4(2)3/h1-2H3", 10.0, 0.0, 0.0, 4.0, -0.316599994897842, 0.0, 0.0, 1.0, 0.0, 1.46000003814697, 0.0, 20.5585994720459, 0.100235559046268, -0.717999994754791, 3.0, 
"InChI=1S/C7H5NO4/c9-4-5-3-6(10)1-2-7(5)8(11)12/h1-4,10H", 17.0, 0.0, 6.0, 2.0, -0.699299991130829, 0.0, 1.0, 12.0, 2.0, 1.67999994754791, 6.0, 11.7442998886108, 0.489020496606827, 1.37100005149841, 12.0, 
"InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2", 14.0, 0.0, 6.0, 0.0, -0.749899983406067, 0.0, 1.0, 7.0, 0.0, 2.00999999046326, 6.0, 4.22209978103638, 0.562350034713745, 1.97699999809265, 7.0, 
"InChI=1S/C7H10/c1-2-7-4-3-6(1)5-7/h1-2,6-7H,3-5H2", 17.0, 0.0, 0.0, 0.0, 0.429199993610382, 0.0, 0.0, 2.0, 0.0, 2.23000001907349, 0.0, 29.6931991577148, 0.184212639927864, 2.99699997901917, 8.0, 
"InChI=1S/C10H12N2.ClH/c1-2-4-9(5-3-1)8-10-11-6-7-12-10;/h1-5H,6-8H2,(H,11,12);1H", 26.0, 0.0, 6.0, 0.0, -0.642799973487854, 0.0, 1.0, 6.0, 2.0, 2.23000001907349, 6.0, 22.4853992462158, 0.413191825151443, 3.64199995994568, 13.0, 
"InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14)", 31.0, 0.0, 0.0, 4.0, -0.300300002098083, 4.0, 2.0, 3.0, 2.0, 1.89999997615814, 0.0, 56.019401550293, 0.0901800915598869, 1.00399994850159, 14.0, 
"InChI=1S/C9H12O/c1-6-4-5-7(2)9(10)8(6)3/h4-5,10H,1-3H3", 22.0, 0.0, 6.0, 0.0, 1.46570003032684, 0.0, 1.0, 7.0, 0.0, 2.33999991416931, 6.0, 19.0708999633789, 2.14827656745911, 2.59100008010864, 10.0, 
"InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3", 17.0, 0.0, 6.0, 0.0, -0.107900001108646, 0.0, 1.0, 7.0, 0.0, 2.11999988555908, 6.0, 9.72420024871826, 0.0116424104198813, 2.29999995231628, 8.0, 
"InChI=1S/C6H4N2O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H", 17.0, 0.0, 6.0, 3.0, -0.55349999666214, 0.0, 1.0, 13.0, 2.0, 1.35000002384186, 6.0, 8.33619976043701, 0.306362241506577, 2.46499991416931, 13.0, 
"InChI=1S/C11H16O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h5-8,12H,4H2,1-3H3", 28.0, 0.0, 6.0, 5.0, 0.760800004005432, 4.0, 1.0, 7.0, 2.0, 2.55999994277954, 6.0, 26.5398006439209, 0.578816652297974, 4.61899995803833, 12.0, 
"InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H", 8.0, 0.0, 0.0, 6.0, 2.39919996261597, 2.0, 0.0, 0.0, 1.0, 1.24000000953674, 0.0, 30.7637996673584, 5.75616073608398, 2.57599997520447, 5.0, 
"InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3", 9.0, 0.0, 0.0, 3.0, -0.107600003480911, 2.0, 1.0, 0.0, 0.0, 1.57000005245209, 0.0, 12.555100440979, 0.0115777598693967, -0.0759999975562096, 2.0, 
"InChI=1S/C6H4Cl3N/c7-3-1-2-4(10)6(9)5(3)8/h1-2H,10H2", 14.0, 0.0, 6.0, 0.0, 1.48300004005432, 0.0, 1.0, 7.0, 0.0, 1.67999994754791, 6.0, 21.0688991546631, 2.19928908348083, 2.05399990081787, 10.0, 
"InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3", 21.0, 0.0, 6.0, 0.0, 0.279900014400482, 0.0, 0.0, 12.0, 0.0, 2.45000004768372, 6.0, 25.2175006866455, 0.0783440098166466, 2.14100003242493, 14.0, 
"InChI=1S/C6H4N2O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H", 16.0, 0.0, 6.0, 3.0, -0.0931999981403351, 0.0, 0.0, 12.0, 2.0, 1.46000003814697, 6.0, 5.77159976959229, 0.00868623983114958, 2.5699999332428, 12.0, 
"InChI=1S/C9H15NO6/c1-4-14-7(11)10(8(12)15-5-2)9(13)16-6-3/h4-6H2,1-3H3", 31.0, 0.0, 0.0, 16.0, 1.8286999464035, 2.0, 0.0, 10.0, 9.0, 1.67999994754791, 0.0, 51.3498992919922, 3.3441436290741, 1.37399995326996, 15.0, 
"InChI=1S/C10H15BrO/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6-7H,4-5H2,1-3H3", 27.0, 0.0, 0.0, 0.0, 1.66620004177094, 0.0, 0.0, 1.0, 0.0, 2.33999991416931, 0.0, 51.1352005004883, 2.77622246742249, 2.53099989891052, 13.0, 
"InChI=1S/C13H10Cl2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5H2", 27.0, 0.0, 12.0, 0.0, 1.02419996261597, 0.0, 2.0, 7.0, 2.0, 2.45000004768372, 12.0, 20.9613990783691, 1.0489856004715, 3.3840000629425, 18.0, 
"InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3", 30.0, 0.0, 0.0, 10.0, -2.41339993476868, 9.0, 1.0, 0.0, 7.0, 2.33999991416931, 0.0, 33.5567016601562, 5.82449960708618, 3.69600009918213, 9.0, 
"InChI=1S/C7H12O2/c1-4-7(8)9-5-6(2)3/h4,6H,1,5H2,2-3H3", 21.0, 0.0, 0.0, 9.0, 1.09420001506805, 3.0, 0.0, 5.0, 4.0, 2.00999999046326, 0.0, 35.3437995910645, 1.1972736120224, 1.61099994182587, 8.0, 
"InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3", 27.0, 0.0, 0.0, 0.0, 0.969299972057343, 0.0, 0.0, 2.0, 0.0, 2.45000004768372, 0.0, 43.7625007629395, 0.939542472362518, 2.12700009346008, 12.0, 
"InChI=1S/C7H5NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H", 16.0, 0.0, 6.0, 2.0, -0.238999992609024, 0.0, 0.0, 11.0, 2.0, 1.78999996185303, 6.0, 9.17969989776611, 0.0571210011839867, 2.33400011062622, 11.0, 
"InChI=1S/C7H6BrNO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)", 16.0, 0.0, 6.0, 2.0, 0.807200014591217, 0.0, 2.0, 9.0, 1.0, 1.89999997615814, 6.0, 17.0755004882812, 0.651571810245514, 2.87299990653992, 10.0, 
"InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3", 15.0, 0.0, 0.0, 5.0, -1.48730003833771, 3.0, 2.0, 0.0, 1.0, 1.57000005245209, 0.0, 22.4529991149902, 2.21206140518188, -0.882000029087067, 4.0, 
"InChI=1S/C12H8BrNO/c13-11-5-3-9(4-6-11)12(15)10-2-1-7-14-8-10/h1-8H", 23.0, 0.0, 12.0, 1.0, 0.625, 0.0, 0.0, 14.0, 2.0, 2.45000004768372, 12.0, 13.9450998306274, 0.390625, 3.44899988174438, 16.0, 
"InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H", 13.0, 0.0, 6.0, 0.0, 0.284000009298325, 0.0, 1.0, 7.0, 0.0, 1.89999997615814, 6.0, 8.18019962310791, 0.080655999481678, 1.92900002002716, 8.0, 
"InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3", 42.0, 1.0, 6.0, 7.0, -1.20840001106262, 4.0, 0.0, 12.0, 10.0, 2.77999997138977, 6.0, 45.4515991210938, 1.46023058891296, 5.03399991989136, 20.0, 
"InChI=1S/N3.Na/c1-3-2;/q-1;+1", 6.0, 0.0, 0.0, 3.0, , 0.0, 1.0, 3.0, 0.0, 1.01999998092651, 0.0, , , -1.67900002002716, 2.0, 
"InChI=1S/C10H15N/c1-3-11(4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3", 26.0, 0.0, 6.0, 5.0, 0.7185999751091, 2.0, 0.0, 7.0, 3.0, 2.45000004768372, 6.0, 22.878999710083, 0.516385972499847, 3.45199990272522, 11.0, 
"InChI=1S/C12H20O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h7-8H,3-6,9-10H2,1-2H3", 36.0, 0.0, 0.0, 16.0, -0.953999996185303, 4.0, 0.0, 8.0, 10.0, 2.33999991416931, 0.0, 55.6199989318848, 0.910116016864777, 2.92600011825562, 15.0, 
"InChI=1S/C5H4ClNO/c6-5-4(8)2-1-3-7-5/h1-3,8H", 12.0, 0.0, 6.0, 0.0, 0.0733999982476234, 0.0, 1.0, 7.0, 0.0, 1.67999994754791, 6.0, 8.66679954528809, 0.00538755999878049, 0.917999982833862, 8.0, 
"InChI=1S/C13H29N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h2-14H2,1H3", 43.0, 2.0, 0.0, 14.0, -3.85500001907349, 13.0, 1.0, 0.0, 11.0, 2.77999997138977, 0.0, 46.8605995178223, 14.8610248565674, 5.90500020980835, 13.0, 
"InChI=1S/C8H10N2O3/c1-2-13-6-3-4-7(9)8(5-6)10(11)12/h3-5H,2,9H2,1H3", 23.0, 0.0, 6.0, 3.0, -0.597899973392487, 2.0, 1.0, 11.0, 3.0, 1.78999996185303, 6.0, 18.7175006866455, 0.357484400272369, 2.49000000953674, 13.0, 
"InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2-,7-3-", 40.0, 0.0, 6.0, 6.0, -0.949400007724762, 5.0, 0.0, 15.0, 4.0, 2.89000010490417, 6.0, 53.6348991394043, 0.901360332965851, 3.16700005531311, 23.0, 
"InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3", 12.0, 0.0, 0.0, 4.0, -0.408100008964539, 3.0, 1.0, 0.0, 0.0, 1.67999994754791, 0.0, 17.7598991394043, 0.166545614600182, 0.38400000333786, 3.0, 
"InChI=1S/C12H27N/c1-3-5-7-9-11-13-12-10-8-6-4-2/h13H,3-12H2,1-2H3", 40.0, 0.0, 0.0, 13.0, -2.59859991073608, 6.0, 1.0, 0.0, 10.0, 2.67000007629395, 0.0, 47.8146018981934, 6.75272178649902, 4.80000019073486, 12.0, 
"InChI=1S/C8H4F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H", 16.0, 0.0, 6.0, 3.0, 1.1327999830246, 0.0, 0.0, 8.0, 1.0, 1.89999997615814, 6.0, 12.6331996917725, 1.28323578834534, 3.46900010108948, 12.0, 
"InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3", 11.0, 0.0, 0.0, 5.0, 0.0210999995470047, 0.0, 0.0, 3.0, 1.0, 1.57000005245209, 0.0, 17.4127998352051, 0.000445209996541962, 0.24099999666214, 4.0, 
"InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1", 51.0, 0.0, 12.0, 2.0, 0.152700006961823, 0.0, 0.0, 10.0, 3.0, 3.32999992370605, 12.0, 59.2591018676758, 0.0233172904700041, 2.07599997520447, 33.0, 
"InChI=1S/C6H10/c1-5(2)6(3)4/h1,3H2,2,4H3", 16.0, 0.0, 0.0, 6.0, 2.30780005455017, 4.0, 0.0, 4.0, 1.0, 2.11999988555908, 0.0, 28.8584003448486, 5.32594060897827, 2.74000000953674, 5.0, 
"InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H", 14.0, 0.0, 6.0, 2.0, 2.41459989547729, 0.0, 1.0, 9.0, 0.0, 1.78999996185303, 6.0, 36.6556015014648, 5.83029317855835, 2.44899988174438, 11.0, 
"InChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3", 11.0, 0.0, 0.0, 5.0, 1.50109994411469, 3.0, 0.0, 0.0, 1.0, 1.57000005245209, 0.0, 25.2399997711182, 2.25330114364624, 2.03699994087219, 4.0, 
"InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H", 12.0, 0.0, 6.0, 0.0, 0.0, 0.0, 0.0, 6.0, 0.0, 2.11999988555908, 6.0, 0.0, 0.0, 4.06199979782104, 6.0, 
"InChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h2,8-9H,3,5-7H2,1H3", 23.0, 0.0, 0.0, 9.0, -0.846499979496002, 8.0, 1.0, 2.0, 4.0, 2.23000001907349, 0.0, 31.2717990875244, 0.716562271118164, 2.35999989509583, 8.0, 
"InChI=1S/C7H14O/c1-4-6(2)7(3)5-8/h5-7H,4H2,1-3H3", 22.0, 0.0, 0.0, 8.0, -0.000899999984540045, 5.0, 0.0, 1.0, 3.0, 2.11999988555908, 0.0, 32.9935989379883, 8.10000017281709e-07, 2.52600002288818, 7.0, 
"InChI=1S/C9H10O4/c1-12-6-3-8(11)7(5-10)9(4-6)13-2/h3-5,11H,1-2H3", 23.0, 0.0, 6.0, 2.0, -0.75629997253418, 0.0, 1.0, 11.0, 3.0, 2.00999999046326, 6.0, 23.4901008605957, 0.571989715099335, 1.02499997615814, 13.0, 
"InChI=1S/4C4H9.Sn/c4*1-3-4-2;/h4*1,3-4H2,2H3;", 61.0, 1.0, 0.0, 4.0, -1.89359998703003, 4.0, 0.0, 0.0, 4.0, 3.10999989509583, 0.0, 70.4823989868164, 3.58572101593018, 10.46399974823, 12.0, 
"InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3", 16.0, 0.0, 6.0, 0.0, 0.925999999046326, 0.0, 1.0, 7.0, 0.0, 2.00999999046326, 6.0, 13.6822996139526, 0.857475996017456, 2.04099988937378, 9.0, 
"InChI=1S/C2HCl5/c3-1(4)2(5,6)7/h1H", 8.0, 0.0, 0.0, 7.0, 2.88779997825623, 2.0, 0.0, 0.0, 1.0, 1.12999999523163, 0.0, 36.3208999633789, 8.33938884735107, 3.22900009155273, 6.0, 
"InChI=1S/C6H12N2/c1-2-8-5-3-7(1)4-6-8/h1-6H2", 20.0, 0.0, 0.0, 0.0, 0.096000000834465, 0.0, 0.0, 0.0, 0.0, 1.89999997615814, 0.0, 34.0691986083984, 0.0092160003259778, -0.504000008106232, 9.0, 
"InChI=1S/C12H10O3/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,13-14H", 25.0, 0.0, 12.0, 0.0, -1.07469999790192, 0.0, 2.0, 15.0, 2.0, 2.45000004768372, 12.0, 6.74830007553101, 1.15498006343842, 2.75799989700317, 16.0, 
"InChI=1S/C6H14N2O/c9-6-5-8-3-1-7-2-4-8/h7,9H,1-6H2", 23.0, 0.0, 0.0, 3.0, -0.797900021076202, 2.0, 2.0, 0.0, 2.0, 1.78999996185303, 0.0, 37.0358009338379, 0.636644423007965, -1.24199998378754, 9.0, 
"InChI=1S/C11H16/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6-7,9-10H,2-3,5,8H2,1H3", 27.0, 1.0, 6.0, 5.0, -0.750299990177155, 5.0, 0.0, 6.0, 4.0, 2.67000007629395, 6.0, 19.4988994598389, 0.562950074672699, 6.66099977493286, 11.0, 
"InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)", 17.0, 0.0, 6.0, 3.0, -0.541899979114532, 0.0, 3.0, 10.0, 1.0, 1.89999997615814, 6.0, 11.0410003662109, 0.293655604124069, 2.1159999370575, 10.0, 
"InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3", 16.0, 0.0, 0.0, 6.0, 0.480399996042252, 4.0, 0.0, 1.0, 1.0, 1.89999997615814, 0.0, 25.8570003509521, 0.23078416287899, 0.731000006198883, 5.0, 
"InChI=1S/C14H14OS/c15-16(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2", 30.0, 0.0, 12.0, 4.0, -0.497999995946884, 0.0, 0.0, 6.0, 4.0, 2.77999997138977, 12.0, 18.589599609375, 0.248004004359245, 4.96799993515015, 17.0, 
"InChI=1S/C8H19N/c1-3-4-5-6-7-8(2)9/h8H,3-7,9H2,1-2H3", 28.0, 0.0, 0.0, 9.0, -2.13770008087158, 8.0, 1.0, 0.0, 5.0, 2.23000001907349, 0.0, 33.975399017334, 4.56976127624512, 2.95099997520447, 8.0, 
"InChI=1S/C6H11BrO/c7-5-6-3-1-2-4-8-6/h6H,1-5H2", 19.0, 0.0, 0.0, 2.0, -0.156499996781349, 0.0, 0.0, 0.0, 1.0, 1.89999997615814, 0.0, 31.7752990722656, 0.0244922507554293, 2.0239999294281, 8.0, 
"InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2", 9.0, 0.0, 0.0, 6.0, 0.649399995803833, 2.0, 1.0, 0.0, 1.0, 1.24000000953674, 0.0, 13.7114000320435, 0.42172035574913, 0.925999999046326, 5.0, 
"InChI=1S/C11H16O/c1-11(2,12)9-8-10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3", 28.0, 0.0, 6.0, 6.0, 0.451799988746643, 4.0, 1.0, 6.0, 3.0, 2.55999994277954, 6.0, 25.6497993469238, 0.204123243689537, 4.63500022888184, 12.0, 
"InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H", 14.0, 0.0, 6.0, 0.0, -0.176300004124641, 0.0, 2.0, 8.0, 0.0, 1.78999996185303, 6.0, 10.7447996139526, 0.0310816895216703, 1.39499998092651, 9.0, 
"InChI=1S/C6H10/c1-3-5-6-4-2/h3-6H,1-2H3", 16.0, 0.0, 0.0, 6.0, 1.81459999084473, 6.0, 0.0, 4.0, 1.0, 2.11999988555908, 0.0, 32.1021995544434, 3.29277324676514, 3.00399994850159, 5.0, 
"InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2", 10.0, 0.0, 0.0, 4.0, 0.258799999952316, 3.0, 1.0, 2.0, 1.0, 1.67999994754791, 0.0, 17.423999786377, 0.0669774413108826, 0.11599999666214, 3.0, 
"InChI=1S/C12H11NO3S/c14-17(15,16)12-7-4-8-13(10-12)9-11-5-2-1-3-6-11/h1-8,10H,9H2", 17.0, 0.0, 12.0, 4.0, , 0.0, 0.0, 6.0, 3.0, 2.23000001907349, 6.0, , , 0.211999997496605, 18.0, 
"InChI=1S/C8H19NO/c1-7(2)9(5-6-10)8(3)4/h7-8,10H,5-6H2,1-4H3", 29.0, 0.0, 0.0, 10.0, -0.319499999284744, 2.0, 1.0, 0.0, 4.0, 2.11999988555908, 0.0, 45.2775993347168, 0.102080248296261, 1.12000000476837, 9.0, 
"InChI=1S/C10H14O/c1-2-3-9-11-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3", 25.0, 0.0, 6.0, 5.0, -0.667200028896332, 4.0, 0.0, 7.0, 4.0, 2.45000004768372, 6.0, 18.0531997680664, 0.445155829191208, 3.91300010681152, 11.0, 
"InChI=1S/C8H7BrO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3", 19.0, 0.0, 6.0, 2.0, 0.184300005435944, 0.0, 1.0, 10.0, 2.0, 1.89999997615814, 6.0, 24.7733993530273, 0.033966489136219, 1.47399997711182, 12.0, 
"InChI=1S/C11H15NO2/c1-3-12(4-2)10-6-5-9(8-13)11(14)7-10/h5-8,14H,3-4H2,1-2H3", 29.0, 0.0, 6.0, 5.0, 0.0658999979496002, 2.0, 1.0, 10.0, 4.0, 2.33999991416931, 6.0, 31.7374992370605, 0.00434280978515744, 2.35800004005432, 14.0, 
"InChI=1S/C9H11NO/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3", 22.0, 0.0, 6.0, 4.0, -0.927600026130676, 3.0, 1.0, 9.0, 2.0, 2.23000001907349, 6.0, 20.0160007476807, 0.860441744327545, 1.52100002765656, 11.0, 
"InChI=1S/C8H11NO/c10-6-2-4-8-3-1-5-9-7-8/h1,3,5,7,10H,2,4,6H2", 21.0, 0.0, 6.0, 4.0, -0.674300014972687, 3.0, 1.0, 6.0, 3.0, 2.11999988555908, 6.0, 15.0537996292114, 0.454680502414703, 1.09599995613098, 10.0, 
"InChI=1S/C14H18O4/c1-3-17-13(15)12(14(16)18-4-2)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3", 36.0, 0.0, 6.0, 12.0, 0.699699997901917, 3.0, 0.0, 6.0, 8.0, 2.55999994277954, 6.0, 40.940601348877, 0.489580094814301, 4.87900018692017, 18.0, 
"InChI=1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3", 26.0, 0.0, 0.0, 10.0, -0.516300022602081, 6.0, 0.0, 3.0, 6.0, 2.11999988555908, 0.0, 35.464900970459, 0.266565680503845, 2.62400007247925, 9.0, 
"InChI=1S/C8H10O2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3", 20.0, 0.0, 6.0, 2.0, -0.10360000282526, 0.0, 0.0, 8.0, 2.0, 2.11999988555908, 6.0, 14.6316003799438, 0.0107329599559307, 1.90799999237061, 10.0, 
"InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2", 8.0, 0.0, 0.0, 4.0, 0.316199988126755, 3.0, 1.0, 2.0, 0.0, 1.67999994754791, 0.0, 15.0410003662109, 0.0999824404716492, -0.231000006198883, 3.0, 
"InChI=1S/C11H15NO/c1-3-12(4-2)11-7-5-10(9-13)6-8-11/h5-9H,3-4H2,1-2H3", 28.0, 0.0, 6.0, 5.0, 0.526199996471405, 0.0, 0.0, 9.0, 4.0, 2.45000004768372, 6.0, 29.1728992462158, 0.276886433362961, 2.89199995994568, 13.0, 
"InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12,16-17H,5-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1", 52.0, 1.0, 0.0, 3.0, 2.14840006828308, 3.0, 1.0, 4.0, 1.0, 3.44000005722046, 0.0, 90.2817993164062, 4.61562252044678, 5.77600002288818, 24.0, 
"InChI=1S/C14H11N/c1-2-15-13-9-5-3-7-11(13)12-8-4-6-10-14(12)15/h2-10H,1H2", 26.0, 1.0, 15.0, 2.0, 0.199699997901917, 2.0, 0.0, 15.0, 1.0, 2.89000010490417, 12.0, 12.2868995666504, 0.0398800894618034, 5.49200010299683, 17.0, 
"InChI=1S/C9H9Cl/c1-2-8-4-3-5-9(6-8)7-10/h2-6H,1,7H2", 19.0, 0.0, 6.0, 2.0, 1.46340000629425, 0.0, 0.0, 8.0, 2.0, 2.33999991416931, 6.0, 20.4750003814697, 2.14153957366943, 4.77500009536743, 10.0, 
"InChI=1S/CH2Cl2/c2-1-3/h1H2", 5.0, 0.0, 0.0, 3.0, 1.07290005683899, 0.0, 0.0, 0.0, 0.0, 1.35000002384186, 0.0, 16.4382991790771, 1.15111446380615, 1.51900005340576, 2.0, 
"InChI=1S/C11H9N/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-9H", 21.0, 0.0, 12.0, 0.0, 0.0, 0.0, 0.0, 12.0, 1.0, 2.55999994277954, 12.0, 0.0, 0.0, 4.63000011444092, 13.0, 
"InChI=1S/C12H17NO2/c1-12(2,3)9-5-7-10(8-6-9)15-11(14)13-4/h5-8H,1-4H3,(H,13,14)", 32.0, 1.0, 6.0, 5.0, 1.79139995574951, 0.0, 1.0, 10.0, 3.0, 2.45000004768372, 6.0, 34.3709983825684, 3.20911407470703, 5.01399993896484, 15.0, 
"InChI=1S/C10H10N2O2S/c1-9-2-4-10(5-3-9)15(13,14)12-7-6-11-8-12/h2-8H,1H3", 25.0, 0.0, 11.0, 2.0, -0.29449999332428, 0.0, 1.0, 10.0, 2.0, 2.00999999046326, 6.0, 16.6436996459961, 0.0867302492260933, 2.10999989509583, 16.0, 
"InChI=1S/C8H6ClNO4/c1-14-8(11)6-3-2-5(9)4-7(6)10(12)13/h2-4H,1H3", 20.0, 0.0, 6.0, 4.0, 0.708899974822998, 0.0, 0.0, 12.0, 3.0, 1.67999994754791, 6.0, 20.4897994995117, 0.502539217472076, 2.33699989318848, 14.0, 
"InChI=1S/C7H5ClN2/c8-6-1-2-7(10)5(3-6)4-9/h1-3H,10H2", 15.0, 0.0, 6.0, 2.0, 0.0291000008583069, 0.0, 1.0, 9.0, 0.0, 1.89999997615814, 6.0, 16.0363006591797, 0.000846809998620301, 1.21000003814697, 10.0, 
"InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2", 8.0, 0.0, 0.0, 4.0, 1.51180005073547, 2.0, 0.0, 0.0, 1.0, 1.46000003814697, 0.0, 20.6555995941162, 2.28553915023804, 1.74000000953674, 3.0, 
"InChI=1S/C7H4ClFO/c8-6-2-1-3-7(9)5(6)4-10/h1-4H", 14.0, 0.0, 6.0, 2.0, 1.03159999847412, 0.0, 0.0, 8.0, 1.0, 1.89999997615814, 6.0, 12.7819995880127, 1.06419861316681, 2.50200009346008, 10.0, 
"InChI=1S/C10H18O4/c1-3-13-9(11)7-5-6-8-10(12)14-4-2/h3-8H2,1-2H3", 32.0, 0.0, 0.0, 14.0, 0.0167999994009733, 6.0, 0.0, 3.0, 9.0, 2.11999988555908, 0.0, 47.4860000610352, 0.000282240012893453, 1.49399995803833, 13.0, 
"InChI=1S/C9H7NO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,1H3", 19.0, 0.0, 6.0, 4.0, 0.0458999983966351, 0.0, 0.0, 11.0, 2.0, 2.11999988555908, 6.0, 18.1870002746582, 0.0021068099886179, 1.70200002193451, 12.0, 
"InChI=1S/C7H12O/c8-7-4-5-1-2-6(7)3-5/h5-8H,1-4H2/t5-,6+,7+/m0/s1", 20.0, 0.0, 0.0, 0.0, -0.293700009584427, 0.0, 1.0, 0.0, 0.0, 2.11999988555908, 0.0, 29.7889003753662, 0.0862596929073334, 1.22500002384186, 9.0, 
"InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2", 24.0, 0.0, 0.0, 3.0, -1.08749997615814, 2.0, 2.0, 0.0, 2.0, 1.78999996185303, 0.0, 38.6932983398438, 1.18265628814697, -1.30900001525879, 9.0, 
"InChI=1S/C13H11NO3/c14-9-6-7-11(12(15)8-9)13(16)17-10-4-2-1-3-5-10/h1-8,15H,14H2", 28.0, 0.0, 12.0, 3.0, -1.30130004882812, 0.0, 2.0, 17.0, 3.0, 2.45000004768372, 12.0, 13.0783996582031, 1.69338166713715, 3.33299994468689, 18.0, 
"InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3", 38.0, 0.0, 6.0, 8.0, 0.475199997425079, 2.0, 0.0, 9.0, 7.0, 2.55999994277954, 6.0, 49.869800567627, 0.225815042853355, 3.94099998474121, 18.0, 
"InChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3", 11.0, 0.0, 0.0, 4.0, 0.663699984550476, 3.0, 0.0, 0.0, 1.0, 1.67999994754791, 0.0, 22.1215991973877, 0.440497696399689, 2.09400010108948, 3.0, 
"InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3", 23.0, 0.0, 0.0, 8.0, 0.28150001168251, 2.0, 1.0, 0.0, 4.0, 1.89999997615814, 0.0, 34.8680000305176, 0.0792422518134117, 0.200000002980232, 7.0, 
"InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3", 13.0, 0.0, 0.0, 5.0, -0.16779999434948, 4.0, 0.0, 1.0, 1.0, 1.78999996185303, 0.0, 21.2182998657227, 0.0281568393111229, 0.437999993562698, 4.0, 
"InChI=1S/C4H9NO/c1-3-4(2)5-6/h6H,3H2,1-2H3", 15.0, 0.0, 0.0, 6.0, -0.125900000333786, 4.0, 1.0, 3.0, 1.0, 1.67999994754791, 0.0, 24.7532005310059, 0.0158508103340864, 0.680999994277954, 5.0, 
"InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H", 24.0, 1.0, 12.0, 2.0, -0.263799995183945, 0.0, 0.0, 14.0, 2.0, 2.77999997138977, 12.0, 5.34600019454956, 0.0695904418826103, 5.67700004577637, 15.0, 
"InChI=1S/C11H17O3P/c1-3-13-15(12,14-4-2)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3", 32.0, 0.0, 6.0, 9.0, 0.285800009965897, 2.0, 0.0, 6.0, 6.0, 2.23000001907349, 6.0, 33.869499206543, 0.0816816389560699, 3.47499990463257, 15.0, 
"InChI=1S/C9H12O/c1-2-3-8-4-6-9(10)7-5-8/h4-7,10H,2-3H2,1H3", 22.0, 0.0, 6.0, 3.0, -0.634599983692169, 3.0, 1.0, 7.0, 2.0, 2.33999991416931, 6.0, 16.2402992248535, 0.402717173099518, 3.50500011444092, 10.0, 
"InChI=1S/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H", 14.0, 0.0, 6.0, 2.0, 0.551900029182434, 0.0, 0.0, 8.0, 1.0, 2.00999999046326, 6.0, 11.9095001220703, 0.304593622684479, 2.54299998283386, 9.0, 
"InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3", 18.0, 0.0, 0.0, 6.0, 0.981800019741058, 0.0, 0.0, 0.0, 1.0, 1.89999997615814, 0.0, 26.8162994384766, 0.963931262493134, 1.32000005245209, 5.0, 
"InChI=1S/C6H7ClN.HI/c1-8-5-3-2-4-6(8)7;/h2-5H,1H3;1H/q+1;/p-1", 17.0, 0.0, 6.0, 0.0, , 0.0, 1.0, 0.0, 0.0, 1.78999996185303, 0.0, , , 2.8989999294281, 8.0, 
"InChI=1S/C7H5NO3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H", 16.0, 0.0, 6.0, 2.0, -0.238999992609024, 0.0, 0.0, 11.0, 2.0, 1.78999996185303, 6.0, 9.17969989776611, 0.0571210011839867, 2.54500007629395, 11.0, 
"InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2", 13.0, 0.0, 0.0, 0.0, -0.706900000572205, 0.0, 0.0, 0.0, 0.0, 1.78999996185303, 0.0, 16.86669921875, 0.499707609415054, 0.526000022888184, 5.0, 
"InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-7,10H2,1H3", 29.0, 0.0, 0.0, 11.0, -1.1845999956131, 10.0, 1.0, 2.0, 5.0, 2.45000004768372, 0.0, 41.1623001098633, 1.40327715873718, 3.67700004577637, 10.0, 
"InChI=1S/C3H6O/c1-3(2)4/h1-2H3", 10.0, 0.0, 0.0, 4.0, -0.244000002741814, 3.0, 0.0, 1.0, 0.0, 1.67999994754791, 0.0, 16.1947994232178, 0.0595359988510609, 0.185000002384186, 3.0, 
"InChI=1S/C7H4ClNO3/c8-7-2-1-6(9(11)12)3-5(7)4-10/h1-4H", 16.0, 0.0, 6.0, 2.0, 0.505299985408783, 0.0, 0.0, 11.0, 2.0, 1.67999994754791, 6.0, 14.7952995300293, 0.255328088998795, 2.4300000667572, 12.0, 
"InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2", 28.0, 0.0, 0.0, 0.0, -1.5786999464035, 0.0, 1.0, 0.0, 0.0, 2.45000004768372, 0.0, 44.1259002685547, 2.4922935962677, 2.31200003623962, 13.0, 
"InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3", 16.0, 0.0, 0.0, 5.0, -1.26300001144409, 4.0, 1.0, 0.0, 2.0, 1.78999996185303, 0.0, 20.6562004089355, 1.59516894817352, 0.783999979496002, 4.0, 
"InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2", 14.0, 0.0, 6.0, 0.0, -0.00559999980032444, 0.0, 1.0, 7.0, 0.0, 1.89999997615814, 6.0, 9.83769989013672, 3.13599994115066e-05, 1.86199998855591, 8.0, 
"InChI=1S/C8H18S2/c1-3-5-9-7-8-10-6-4-2/h3-8H2,1-2H3", 28.0, 0.0, 0.0, 10.0, 0.754199981689453, 3.0, 0.0, 0.0, 7.0, 2.11999988555908, 0.0, 52.0564002990723, 0.568817615509033, 3.71399998664856, 9.0, 
"InChI=1S/C7H9N/c1-2-7-5-3-4-6-8-7/h3-6H,2H2,1H3", 17.0, 0.0, 6.0, 2.0, -0.236699998378754, 2.0, 0.0, 6.0, 1.0, 2.11999988555908, 6.0, 8.81029987335205, 0.056026890873909, 2.25500011444092, 8.0, 
"InChI=1S/C7H6N2O3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H,(H2,8,10)", 18.0, 0.0, 6.0, 3.0, -0.681400001049042, 0.0, 1.0, 12.0, 2.0, 1.67999994754791, 6.0, 10.3273000717163, 0.464305967092514, 1.19200003147125, 12.0, 
"InChI=1S/C12H16O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-3,6-7,11-13H,4-5,8-9H2/t11?,12-/m1/s1", 29.0, 0.0, 6.0, 0.0, -1.42519998550415, 0.0, 1.0, 6.0, 1.0, 2.67000007629395, 6.0, 21.9519004821777, 2.03119492530823, 4.53299999237061, 14.0, 
"InChI=1S/C4H3BrS/c5-4-1-2-6-3-4/h1-3H", 9.0, 0.0, 5.0, 0.0, 1.47940003871918, 0.0, 0.0, 5.0, 0.0, 1.67999994754791, 5.0, 16.392599105835, 2.18862438201904, 2.55299997329712, 6.0, 
"InChI=1S/C17H13N/c1-3-8-14(9-4-1)16-12-7-13-17(18-16)15-10-5-2-6-11-15/h1-13H", 31.0, 1.0, 18.0, 0.0, 0.0, 0.0, 0.0, 18.0, 2.0, 3.22000002861023, 18.0, 0.0, 0.0, 7.36399984359741, 20.0, 
"InChI=1S/C10H20O/c1-3-4-5-6-7-8-9-10(2)11/h3-9H2,1-2H3", 31.0, 0.0, 0.0, 11.0, -1.89579999446869, 10.0, 0.0, 1.0, 7.0, 2.45000004768372, 0.0, 38.6879005432129, 3.59405755996704, 3.85199999809265, 10.0, 
"InChI=1S/C2H4O/c1-2-3/h2H,1H3", 7.0, 0.0, 0.0, 3.0, -0.182500004768372, 2.0, 0.0, 1.0, 0.0, 1.57000005245209, 0.0, 11.7182998657227, 0.033306248486042, 0.333999991416931, 2.0, 
"InChI=1S/C6H2Cl4O/c7-2-1-3(8)6(11)5(10)4(2)9/h1,11H", 13.0, 0.0, 6.0, 0.0, 2.51690006256104, 0.0, 1.0, 7.0, 0.0, 1.57000005245209, 6.0, 25.0270004272461, 6.33478546142578, 2.21700000762939, 11.0, 
"InChI=1S/C11H16N2O2/c1-8-7-9(15-11(14)12-2)5-6-10(8)13(3)4/h5-7H,1-4H3,(H,12,14)", 31.0, 0.0, 6.0, 5.0, 1.09500002861023, 0.0, 1.0, 11.0, 3.0, 2.23000001907349, 6.0, 35.0377006530762, 1.19902503490448, 2.50799989700317, 15.0, 
"InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)", 17.0, 0.0, 6.0, 3.0, -0.479600012302399, 0.0, 2.0, 12.0, 2.0, 1.67999994754791, 6.0, 14.4385995864868, 0.230016157031059, 0.649999976158142, 12.0, 
"InChI=1S/C13H29NO4/c1-6-15-12(16-7-2)10-14(5)11-13(17-8-3)18-9-4/h12-13H,6-11H2,1-5H3", 47.0, 1.0, 0.0, 18.0, 1.19749999046326, 2.0, 0.0, 0.0, 12.0, 2.33999991416931, 0.0, 70.8125, 1.43400621414185, 1.34300005435944, 17.0, 
"InChI=1S/C8H6BrNO5/c1-15-8-6(10(13)14)4(3-11)2-5(9)7(8)12/h2-3,12H,1H3", 21.0, 0.0, 6.0, 2.0, 0.137700006365776, 0.0, 1.0, 13.0, 3.0, 1.57000005245209, 6.0, 27.659200668335, 0.0189612898975611, 1.36099994182587, 15.0, 
"InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3", 40.0, 0.0, 6.0, 9.0, 2.5181999206543, 2.0, 0.0, 11.0, 7.0, 2.00999999046326, 6.0, 58.980899810791, 6.34133100509644, 4.2960000038147, 19.0, 
"InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2", 17.0, 0.0, 0.0, 0.0, -1.05820000171661, 0.0, 0.0, 2.0, 0.0, 2.00999999046326, 0.0, 23.17919921875, 1.11978721618652, 0.920000016689301, 7.0, 
"InChI=1S/C10H11BrO3/c1-13-7-3-4-10(14-2)8(5-7)9(12)6-11/h3-5H,6H2,1-2H3", 25.0, 0.0, 6.0, 4.0, 0.319599986076355, 2.0, 0.0, 10.0, 4.0, 2.11999988555908, 6.0, 33.1386985778809, 0.102144159376621, 1.98500001430511, 14.0, 
"InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)", 16.0, 0.0, 6.0, 3.0, -0.0816000029444695, 0.0, 2.0, 9.0, 1.0, 2.00999999046326, 6.0, 8.47640037536621, 0.00665856013074517, 3.07200002670288, 9.0, 
"InChI=1S/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2", 24.0, 0.0, 0.0, 10.0, -1.15919995307922, 2.0, 2.0, 0.0, 7.0, 1.67999994754791, 0.0, 36.6405982971191, 1.34374463558197, -1.58800005912781, 9.0, 
"InChI=1S/C12H22O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h3-10H2,1-2H3", 38.0, 1.0, 0.0, 16.0, -1.13880002498627, 4.0, 0.0, 3.0, 11.0, 2.33999991416931, 0.0, 54.5499992370605, 1.29686546325684, 2.63199996948242, 15.0, 
"InChI=1S/C16H25NO2/c1-3-4-5-6-7-10-13-19-16-12-9-8-11-15(16)17-14(2)18/h8-9,11-12H,3-7,10,13H2,1-2H3,(H,17,18)", 44.0, 1.0, 6.0, 9.0, -1.89090001583099, 8.0, 1.0, 10.0, 9.0, 2.89000010490417, 6.0, 43.600399017334, 3.57550287246704, 5.81099987030029, 19.0, 
"InChI=1S/C4H6O/c1-2-3-4-5/h1,5H,3-4H2", 11.0, 0.0, 0.0, 5.0, 0.571799993515015, 4.0, 1.0, 2.0, 1.0, 1.78999996185303, 0.0, 19.4927997589111, 0.326955229043961, -0.0729999989271164, 4.0, 
"InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3", 18.0, 0.0, 0.0, 6.0, -1.26139998435974, 5.0, 1.0, 0.0, 3.0, 1.89999997615814, 0.0, 21.9102993011475, 1.59113001823425, 1.41999995708466, 5.0, 
"InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2", 14.0, 0.0, 6.0, 0.0, -0.27020001411438, 0.0, 1.0, 7.0, 0.0, 1.89999997615814, 6.0, 5.09460020065308, 0.0730080381035805, 1.72500002384186, 8.0, 
"InChI=1S/C6H13NO/c1-5-3-7-4-6(2)8-5/h5-7H,3-4H2,1-2H3", 21.0, 0.0, 0.0, 0.0, -0.549499988555908, 0.0, 1.0, 0.0, 0.0, 1.89999997615814, 0.0, 32.9366989135742, 0.301950246095657, 0.34400001168251, 8.0, 
"InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3", 23.0, 0.0, 0.0, 9.0, 1.59270000457764, 7.0, 0.0, 2.0, 3.0, 2.23000001907349, 0.0, 39.8740997314453, 2.53669333457947, 1.7960000038147, 8.0, 
"InChI=1S/C6H10O3/c1-5(2)6(8)9-4-3-7/h7H,1,3-4H2,2H3", 19.0, 0.0, 0.0, 9.0, 0.625699996948242, 3.0, 1.0, 5.0, 4.0, 1.78999996185303, 0.0, 32.7098999023438, 0.391500502824783, 0.00499999988824129, 8.0, 
"InChI=1S/C6H10O/c1-3-5-6(7)4-2/h3-4,6-7H,1-2,5H2", 17.0, 0.0, 0.0, 7.0, 1.15989995002747, 6.0, 1.0, 2.0, 3.0, 2.00999999046326, 0.0, 30.7087001800537, 1.34536802768707, 1.20299994945526, 6.0, 
"InChI=1S/C8H18S2/c1-3-9-7-5-6-8-10-4-2/h3-8H2,1-2H3", 28.0, 0.0, 0.0, 10.0, 1.33379995822906, 4.0, 0.0, 0.0, 7.0, 2.11999988555908, 0.0, 50.815601348877, 1.77902245521545, 3.71399998664856, 9.0, 
"InChI=1S/C7HF5O/c8-3-2(1-13)4(9)6(11)7(12)5(3)10/h1H", 14.0, 0.0, 6.0, 2.0, 2.20609998703003, 0.0, 0.0, 8.0, 1.0, 1.57000005245209, 6.0, 10.6563997268677, 4.86687707901001, 2.24200010299683, 13.0, 
"InChI=1S/CHCl3/c2-1(3)4/h1H", 5.0, 0.0, 0.0, 4.0, 1.6172000169754, 0.0, 0.0, 0.0, 0.0, 1.24000000953674, 0.0, 21.364200592041, 2.6153359413147, 2.07399988174438, 3.0, 
"InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17-,19-,20-/m1/s1", 50.0, 1.0, 6.0, 3.0, 0.901400029659271, 3.0, 1.0, 6.0, 2.0, 3.44000005722046, 6.0, 63.4715995788574, 0.812521934509277, 7.94600009918213, 24.0, 
"InChI=1S/C5H10Cl2/c6-4-2-1-3-5-7/h1-5H2", 17.0, 0.0, 0.0, 7.0, 0.647800028324127, 5.0, 0.0, 0.0, 4.0, 1.78999996185303, 0.0, 29.3903999328613, 0.419644832611084, 2.81399989128113, 6.0, 
"InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3", 19.0, 0.0, 0.0, 7.0, -0.743799984455109, 6.0, 0.0, 1.0, 3.0, 2.00999999046326, 0.0, 27.0415000915527, 0.553238451480865, 1.57599997520447, 6.0, 
"InChI=1S/C9H13N/c1-8-4-6-9(7-5-8)10(2)3/h4-7H,1-3H3", 23.0, 0.0, 6.0, 2.0, 0.859799981117249, 0.0, 0.0, 7.0, 1.0, 2.33999991416931, 6.0, 19.7935009002686, 0.739256024360657, 2.92899990081787, 10.0, 
"InChI=1S/C5Cl5N/c6-1-2(7)4(9)11-5(10)3(1)8", 11.0, 0.0, 6.0, 0.0, 3.30029988288879, 0.0, 0.0, 6.0, 0.0, 1.35000002384186, 6.0, 29.0512008666992, 10.8919801712036, 2.65000009536743, 11.0, 
"InChI=1S/C12H19N/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9H,13H2,1-4H3", 32.0, 0.0, 6.0, 3.0, 0.395900011062622, 3.0, 1.0, 7.0, 2.0, 2.67000007629395, 6.0, 32.7577018737793, 0.156736806035042, 4.35500001907349, 13.0, 
"InChI=1S/C7H4Cl4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,7H", 15.0, 0.0, 6.0, 3.0, 2.68819999694824, 0.0, 0.0, 6.0, 1.0, 1.78999996185303, 6.0, 26.6131000518799, 7.22641944885254, 3.85999989509583, 11.0, 
"InChI=1S/C5H6ClN3/c1-3-2-4(6)9-5(7)8-3/h2H,1H3,(H2,7,8,9)", 19.0, 0.0, 0.0, 0.0, -0.0907000005245209, 0.0, 3.0, 4.0, 0.0, 1.57000005245209, 0.0, 32.6875991821289, 0.00822648964822292, 1.33200001716614, 9.0, 
"InChI=1S/C8H8N2O/c1-5-3-6(2)10-8(11)7(5)4-9/h3H,1-2H3,(H,10,11)", 19.0, 0.0, 6.0, 2.0, 0.655900001525879, 0.0, 1.0, 9.0, 0.0, 2.00999999046326, 6.0, 19.9978008270264, 0.430204808712006, 1.10500001907349, 11.0, 
"InChI=1S/C7H6Cl2/c1-5-2-3-6(8)7(9)4-5/h2-4H,1H3", 15.0, 0.0, 6.0, 0.0, 2.13059997558594, 0.0, 0.0, 6.0, 0.0, 2.00999999046326, 6.0, 16.7332992553711, 4.53945636749268, 3.31100010871887, 9.0, 
"InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H", 13.0, 0.0, 6.0, 0.0, 2.20609998703003, 0.0, 1.0, 7.0, 0.0, 1.67999994754791, 6.0, 28.3619003295898, 4.86687707901001, 3.13499999046326, 10.0, 
"InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3", 8.0, 0.0, 0.0, 5.0, 2.02929997444153, 2.0, 0.0, 0.0, 0.0, 1.35000002384186, 0.0, 26.2173004150391, 4.11805868148804, 2.46900010108948, 4.0, 
"InChI=1S/C6H6ClN/c1-5-3-2-4-6(7)8-5/h2-4H,1H3", 14.0, 0.0, 6.0, 0.0, 0.973200023174286, 0.0, 0.0, 6.0, 0.0, 1.89999997615814, 6.0, 11.8346996307373, 0.94711822271347, 2.37800002098083, 8.0, 
"InChI=1S/C2Cl4/c3-1(4)2(5)6", 6.0, 0.0, 0.0, 6.0, 2.42880010604858, 2.0, 0.0, 2.0, 0.0, 1.24000000953674, 0.0, 30.9454002380371, 5.89906930923462, 3.02600002288818, 5.0, 
"InChI=1S/C6H14O/c1-4-6(3,7)5-2/h7H,4-5H2,1-3H3", 21.0, 0.0, 0.0, 7.0, -0.779100000858307, 5.0, 1.0, 0.0, 2.0, 2.00999999046326, 0.0, 28.2206993103027, 0.606996834278107, 1.51699995994568, 6.0, 
"InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H", 18.0, 1.0, 11.0, 0.0, 0.0, 0.0, 0.0, 10.0, 0.0, 2.55999994277954, 10.0, 0.0, 0.0, 5.93800020217896, 11.0, 
"InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3", 16.0, 0.0, 0.0, 5.0, 0.284999996423721, 2.0, 1.0, 0.0, 2.0, 1.78999996185303, 0.0, 23.2810001373291, 0.0812250003218651, 0.670000016689301, 4.0, 
"InChI=1S/C7H3Cl2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H", 14.0, 0.0, 6.0, 2.0, 1.06299996376038, 0.0, 1.0, 9.0, 0.0, 1.78999996185303, 6.0, 19.9944000244141, 1.12996900081635, 1.37300002574921, 11.0, 
"InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H", 14.0, 0.0, 6.0, 2.0, -0.192399993538857, 0.0, 0.0, 8.0, 1.0, 2.11999988555908, 6.0, 6.29390001296997, 0.0370177589356899, 3.07999992370605, 8.0, 
"InChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2", 14.0, 0.0, 6.0, 0.0, 0.738699972629547, 0.0, 1.0, 7.0, 0.0, 1.78999996185303, 6.0, 15.4533004760742, 0.545677661895752, 1.95799994468689, 9.0, 
"InChI=1S/C4H5N/c1-2-3-4-5/h2H,1,3H2", 10.0, 0.0, 0.0, 5.0, 0.77700001001358, 4.0, 0.0, 2.0, 1.0, 1.78999996185303, 0.0, 20.8950004577637, 0.603729009628296, 0.675999999046326, 4.0, 
"InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3", 16.0, 0.0, 0.0, 6.0, -0.134299993515015, 4.0, 0.0, 1.0, 2.0, 1.89999997615814, 0.0, 24.4582996368408, 0.0180364903062582, 1.44900000095367, 5.0, 
"InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3", 23.0, 0.0, 0.0, 11.0, 0.558000028133392, 3.0, 0.0, 3.0, 6.0, 1.78999996185303, 0.0, 37.1136016845703, 0.311363995075226, 1.18900001049042, 10.0, 
"InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3+", 19.0, 0.0, 0.0, 7.0, -0.505599975585938, 6.0, 1.0, 2.0, 3.0, 2.00999999046326, 0.0, 29.3173007965088, 0.255631357431412, 1.47300004959106, 6.0, 
"InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3", 17.0, 0.0, 6.0, 3.0, -0.253899991512299, 2.0, 0.0, 8.0, 1.0, 2.23000001907349, 6.0, 10.7704000473022, 0.0644652098417282, 2.93099999427795, 9.0, 
"InChI=1S/C6H2F5N/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H2", 14.0, 0.0, 6.0, 0.0, 1.64859998226166, 0.0, 1.0, 7.0, 0.0, 1.46000003814697, 6.0, 8.5846004486084, 2.71788191795349, 1.56099998950958, 12.0, 
"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H", 13.0, 0.0, 6.0, 0.0, -0.460299998521805, 0.0, 1.0, 7.0, 0.0, 2.00999999046326, 6.0, 2.56459999084473, 0.211876094341278, 2.04399991035461, 7.0, 
"InChI=1S/C9H10O2/c1-2-11-9-5-3-8(7-10)4-6-9/h3-7H,2H2,1H3", 21.0, 0.0, 6.0, 3.0, 0.00620000017806888, 2.0, 0.0, 9.0, 3.0, 2.23000001907349, 6.0, 17.9034996032715, 3.84400009352248e-05, 2.42600011825562, 11.0, 
"InChI=1S/C7H5Cl2NO/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H2,10,11)", 16.0, 0.0, 6.0, 2.0, 1.40699994564056, 0.0, 2.0, 9.0, 1.0, 1.78999996185303, 6.0, 19.7075996398926, 1.97964894771576, 2.63100004196167, 11.0, 
"InChI=1S/C10H14N2.H2O4S/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;1-5(2,3)4/h2,4,6,8,10H,3,5,7H2,1H3;(H2,1,2,3,4)", 33.0, 0.0, 6.0, 5.0, -1.1570999622345, 0.0, 2.0, 6.0, 1.0, 1.78999996185303, 6.0, 35.7252006530762, 1.33888041973114, -0.279000014066696, 17.0, 
"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H", 15.0, 0.0, 6.0, 2.0, -0.506900012493134, 0.0, 1.0, 10.0, 1.0, 1.67999994754791, 6.0, 5.45039987564087, 0.256947606801987, 1.72000002861023, 10.0, 
"InChI=1S/C14H26O4/c1-3-5-11-17-13(15)9-7-8-10-14(16)18-12-6-4-2/h3-12H2,1-2H3", 44.0, 1.0, 0.0, 18.0, -1.71480000019073, 6.0, 0.0, 3.0, 13.0, 2.55999994277954, 0.0, 60.3731994628906, 2.94053912162781, 3.34800004959106, 17.0, 
"InChI=1S/C9H10O/c1-2-5-8-6-3-4-7-9(8)10/h2-4,6-7,10H,1,5H2", 20.0, 0.0, 6.0, 3.0, 0.568400025367737, 3.0, 1.0, 7.0, 2.0, 2.33999991416931, 6.0, 17.4664001464844, 0.323078572750092, 2.92799997329712, 10.0, 
"InChI=1S/C7H5BrO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H", 15.0, 0.0, 6.0, 2.0, 0.236100003123283, 0.0, 1.0, 9.0, 1.0, 1.89999997615814, 6.0, 17.4575996398926, 0.0557432100176811, 2.34699988365173, 10.0, 
"InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3-", 19.0, 0.0, 0.0, 7.0, -0.505599975585938, 6.0, 1.0, 2.0, 3.0, 2.00999999046326, 0.0, 29.3173007965088, 0.255631357431412, 1.47300004959106, 6.0, 
"InChI=1S/C2H2ClN/c3-1-2-4/h1H2", 6.0, 0.0, 0.0, 4.0, 0.577199995517731, 2.0, 0.0, 1.0, 0.0, 1.46000003814697, 0.0, 16.37619972229, 0.3331598341465, 0.26800000667572, 3.0, 
"InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13)", 30.0, 0.0, 6.0, 5.0, 0.133300006389618, 0.0, 1.0, 11.0, 4.0, 2.23000001907349, 6.0, 32.0586013793945, 0.0177688896656036, 3.23600006103516, 15.0, 
"InChI=1S/C9H9N/c1-4-7-10(8-5-2)9-6-3/h1-3H,7-9H2", 19.0, 0.0, 0.0, 10.0, 2.34270000457764, 3.0, 0.0, 2.0, 3.0, 2.33999991416931, 0.0, 40.3272018432617, 5.48824310302734, 0.866999983787537, 9.0, 
"InChI=1S/C6H10O/c1-4-6(3,7)5-2/h1,7H,5H2,2-3H3", 17.0, 0.0, 0.0, 7.0, 0.222499996423721, 5.0, 1.0, 2.0, 1.0, 2.00999999046326, 0.0, 27.1746006011963, 0.0495062507688999, 0.763000011444092, 6.0, 
"InChI=1S/C6H5ClN2O2/c7-5-3-4(9(10)11)1-2-6(5)8/h1-3H,8H2", 16.0, 0.0, 6.0, 3.0, -0.0522000007331371, 0.0, 1.0, 10.0, 1.0, 1.57000005245209, 6.0, 12.72350025177, 0.00272484007291496, 1.74899995326996, 11.0, 
"InChI=1S/C12H18N2O3.Na/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16;/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17);/q;+1/p-1", 35.0, 0.0, 0.0, 5.0, , 5.0, 1.0, 8.0, 5.0, 2.11999988555908, 0.0, , , 3.2720000743866, 17.0, 
"InChI=1S/C8H4F3N/c9-8(10,11)7-4-2-1-3-6(7)5-12/h1-4H", 16.0, 0.0, 6.0, 3.0, 1.1327999830246, 0.0, 0.0, 8.0, 1.0, 1.89999997615814, 6.0, 12.6331996917725, 1.28323578834534, 3.6800000667572, 12.0, 
"InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3", 15.0, 0.0, 0.0, 5.0, -0.696099996566772, 4.0, 1.0, 0.0, 1.0, 1.78999996185303, 0.0, 20.6714992523193, 0.484555214643478, 0.741999983787537, 4.0, 
"InChI=1S/C5H4N2O3/c8-4-2-1-3-6-5(4)7(9)10/h1-3,8H", 14.0, 0.0, 6.0, 3.0, -0.506900012493134, 0.0, 1.0, 10.0, 1.0, 1.46000003814697, 6.0, 5.45039987564087, 0.256947606801987, 1.35899996757507, 10.0, 
"InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)9(5-8)12-2/h3-6H,1-2H3", 22.0, 0.0, 6.0, 2.0, -0.296000003814697, 0.0, 0.0, 10.0, 3.0, 2.11999988555908, 6.0, 20.925500869751, 0.0876159965991974, 1.55900001525879, 12.0, 
"InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3", 14.0, 0.0, 6.0, 0.0, 0.439500004053116, 0.0, 0.0, 6.0, 0.0, 2.00999999046326, 6.0, 5.73250007629395, 0.193160250782967, 1.89699995517731, 7.0, 
"InChI=1S/4C2H5.Sn/c4*1-2;/h4*1H2,2H3;", 37.0, 1.0, 0.0, 1.0, 2.72880005836487, 0.0, 0.0, 0.0, 0.0, 2.23000001907349, 0.0, 42.2263984680176, 7.44634962081909, 5.91200017929077, 4.0, 
"InChI=1S/C7H5FO/c8-7-4-2-1-3-6(7)5-9/h1-5H", 14.0, 0.0, 6.0, 2.0, 0.287299990653992, 0.0, 0.0, 8.0, 1.0, 2.00999999046326, 6.0, 7.16639995574951, 0.082541286945343, 2.61700010299683, 9.0, 
"InChI=1S/C7H4Br2O2/c8-5-1-4(3-10)7(11)6(9)2-5/h1-3,11H", 15.0, 0.0, 6.0, 2.0, 1.12489998340607, 0.0, 1.0, 9.0, 1.0, 1.78999996185303, 6.0, 26.0566997528076, 1.26540005207062, 2.78099989891052, 11.0, 
"InChI=1S/C13H22N.ClH/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;/h7-11H,4-6,12H2,1-3H3;1H/q+1;/p-1", 37.0, 0.0, 6.0, 8.0, , 2.0, 0.0, 6.0, 5.0, 2.67000007629395, 6.0, , , 4.56099987030029, 14.0, 
"InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3", 24.0, 0.0, 0.0, 8.0, -1.83739995956421, 7.0, 1.0, 0.0, 5.0, 2.11999988555908, 0.0, 27.7334995269775, 3.37603878974915, 2.55800008773804, 7.0, 
"InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H", 9.0, 0.0, 5.0, 0.0, -0.154100000858307, 0.0, 0.0, 5.0, 0.0, 1.78999996185303, 5.0, 1.61909997463226, 0.0237468108534813, 1.01800000667572, 5.0, 
"InChI=1S/C5H8F4O/c1-4(2,10)5(8,9)3(6)7/h3,10H,1-2H3", 18.0, 0.0, 0.0, 10.0, 1.22920000553131, 4.0, 1.0, 0.0, 2.0, 1.46000003814697, 0.0, 26.5454998016357, 1.5109326839447, 2.16799998283386, 9.0, 
"InChI=1S/C4H6Cl2/c1-2-4(6)3-5/h2,4H,1,3H2", 12.0, 0.0, 0.0, 6.0, 2.15729999542236, 4.0, 0.0, 2.0, 2.0, 1.67999994754791, 0.0, 29.4885005950928, 4.65394306182861, 2.02500009536743, 5.0, 
"InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3", 15.0, 0.0, 0.0, 5.0, 0.55129998922348, 2.0, 0.0, 0.0, 2.0, 1.78999996185303, 0.0, 21.6000995635986, 0.303931683301926, 0.86599999666214, 4.0, 
"InChI=1S/C2HCl3/c3-1-2(4)5/h1H", 6.0, 0.0, 0.0, 5.0, 1.74279999732971, 2.0, 0.0, 2.0, 0.0, 1.35000002384186, 0.0, 25.2621994018555, 3.03735184669495, 2.64199995994568, 4.0, 
"InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3", 16.0, 0.0, 0.0, 6.0, -0.455799996852875, 5.0, 0.0, 1.0, 2.0, 1.89999997615814, 0.0, 24.1298999786377, 0.207753643393517, 1.00699996948242, 5.0, 
"InChI=1S/C10H22O/c1-3-5-7-9-11-10-8-6-4-2/h3-10H2,1-2H3", 33.0, 0.0, 0.0, 11.0, -1.75629997253418, 5.0, 0.0, 0.0, 8.0, 2.45000004768372, 0.0, 40.3105010986328, 3.08458971977234, 3.85800004005432, 10.0, 
"InChI=1S/C7H12O/c1-5-7(4,8)6(2)3/h1,6,8H,2-4H3", 20.0, 0.0, 0.0, 8.0, 1.0320999622345, 5.0, 1.0, 2.0, 1.0, 2.11999988555908, 0.0, 32.6320991516113, 1.06523036956787, 1.05999994277954, 7.0, 
"InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3", 33.0, 0.0, 6.0, 8.0, 0.0930999964475632, 0.0, 2.0, 11.0, 5.0, 1.57000005245209, 6.0, 55.1116981506348, 0.00866760965436697, 3.60999989509583, 20.0, 
"InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2", 29.0, 0.0, 6.0, 0.0, -0.349200010299683, 0.0, 1.0, 6.0, 2.0, 2.45000004768372, 6.0, 29.7590007781982, 0.121940642595291, 2.375, 14.0, 
"InChI=1S/C10H18/c1-3-5-7-9-10-8-6-4-2/h3-4H,1-2,5-10H2", 28.0, 1.0, 0.0, 10.0, 0.774200022220612, 10.0, 0.0, 2.0, 7.0, 2.55999994277954, 0.0, 40.8443984985352, 0.599385619163513, 5.2979998588562, 9.0, 
"InChI=1S/C6H13Br/c1-2-3-4-5-6-7/h2-6H2,1H3", 20.0, 0.0, 0.0, 7.0, -0.200299993157387, 6.0, 0.0, 0.0, 4.0, 2.00999999046326, 0.0, 30.8563995361328, 0.0401200912892818, 3.80100011825562, 6.0, 
"InChI=1S/C15H12O/c1-2-15(16,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h1,3-12,16H", 28.0, 1.0, 12.0, 4.0, 0.0197000000625849, 3.0, 1.0, 6.0, 2.0, 3.0, 12.0, 12.631799697876, 0.000388090003980324, 5.375, 17.0, 
"InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H", 17.0, 0.0, 11.0, 0.0, 0.0, 0.0, 0.0, 10.0, 0.0, 2.33999991416931, 10.0, 0.0, 0.0, 3.02800011634827, 11.0, 
"InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3", 44.0, 1.0, 0.0, 17.0, -1.63800001144409, 4.0, 0.0, 5.0, 12.0, 2.23000001907349, 0.0, 60.3110008239746, 2.68304395675659, 3.35999989509583, 16.0, 
"InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3", 19.0, 0.0, 6.0, 3.0, 0.548799991607666, 0.0, 0.0, 12.0, 2.0, 1.57000005245209, 6.0, 11.273699760437, 0.301181435585022, 2.68199992179871, 13.0, 
"InChI=1S/C4H8Cl2/c5-3-1-2-4-6/h1-4H2", 14.0, 0.0, 0.0, 6.0, 0.935800015926361, 4.0, 0.0, 0.0, 3.0, 1.67999994754791, 0.0, 26.4787998199463, 0.875721633434296, 2.45600008964539, 5.0, 
"InChI=1S/C6H12O/c1-5(7)6(2,3)4/h1-4H3", 19.0, 0.0, 0.0, 7.0, 1.30229997634888, 4.0, 0.0, 1.0, 1.0, 2.00999999046326, 0.0, 29.8971996307373, 1.69598531723022, 0.931999981403351, 6.0, 
"InChI=1S/C8H11N/c1-2-7-3-5-8(9)6-4-7/h3-6H,2,9H2,1H3", 20.0, 0.0, 6.0, 2.0, -0.442999988794327, 2.0, 1.0, 7.0, 1.0, 2.23000001907349, 6.0, 14.5726003646851, 0.19624899327755, 2.86899995803833, 9.0, 
"InChI=1S/C4H6Cl2/c1-4(2-5)3-6/h1-3H2", 12.0, 0.0, 0.0, 6.0, 2.02369999885559, 3.0, 0.0, 2.0, 2.0, 1.67999994754791, 0.0, 29.5827007293701, 4.09536170959473, 1.47800004482269, 5.0, 
"InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3", 19.0, 0.0, 0.0, 7.0, -0.970300018787384, 6.0, 0.0, 1.0, 4.0, 2.00999999046326, 0.0, 25.4766006469727, 0.941482067108154, 2.29399991035461, 6.0, 
"InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3", 19.0, 0.0, 0.0, 7.0, 0.353799998760223, 5.0, 0.0, 1.0, 2.0, 2.00999999046326, 0.0, 29.5874004364014, 0.125174432992935, 1.51499998569489, 6.0, 
"InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2", 41.0, 0.0, 12.0, 0.0, -1.43060004711151, 0.0, 2.0, 9.0, 2.0, 2.89000010490417, 12.0, 36.617000579834, 2.04661631584167, 2.73000001907349, 28.0, 
"InChI=1S/C9H10O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6,10H,2H2,1H3", 22.0, 0.0, 6.0, 5.0, -0.198699995875359, 2.0, 1.0, 10.0, 3.0, 2.11999988555908, 6.0, 18.8467998504639, 0.0394816882908344, 2.4539999961853, 12.0, 
"InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3", 24.0, 0.0, 5.0, 0.0, -0.431100010871887, 0.0, 1.0, 6.0, 0.0, 1.67999994754791, 0.0, 34.872200012207, 0.185847207903862, -0.625, 15.0, 
"InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H", 12.0, 0.0, 0.0, 10.0, 1.68550002574921, 3.0, 1.0, 0.0, 2.0, 1.01999998092651, 0.0, 18.8316993713379, 2.84091019630432, 2.38800001144409, 9.0, 
"InChI=1S/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3", 22.0, 0.0, 6.0, 3.0, -0.454100012779236, 2.0, 1.0, 10.0, 3.0, 2.11999988555908, 6.0, 20.4680995941162, 0.206206813454628, 1.46300005912781, 12.0, 
"InChI=1S/C6H6ClN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2", 14.0, 0.0, 6.0, 0.0, -0.00559999980032444, 0.0, 1.0, 7.0, 0.0, 1.89999997615814, 6.0, 9.83769989013672, 3.13599994115066e-05, 1.86199998855591, 8.0, 
"InChI=1S/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2", 26.0, 0.0, 0.0, 0.0, -0.850000023841858, 0.0, 0.0, 0.0, 0.0, 2.55999994277954, 0.0, 40.4035987854004, 0.722500026226044, 4.76599979400635, 12.0, 
"InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3", 29.0, 0.0, 6.0, 9.0, 3.52810001373291, 2.0, 0.0, 11.0, 6.0, 1.46000003814697, 6.0, 56.3139991760254, 12.4474897384644, 4.21600008010864, 18.0, 
"InChI=1S/C7H9NO/c1-6(9)7-4-3-5-8(7)2/h3-5H,1-2H3", 18.0, 0.0, 5.0, 3.0, -0.138400003314018, 2.0, 0.0, 7.0, 1.0, 2.00999999046326, 5.0, 19.3651008605957, 0.0191545598208904, 0.950999975204468, 9.0, 
"InChI=1S/C8H18S2/c1-9-7-5-3-4-6-8-10-2/h3-8H2,1-2H3", 28.0, 0.0, 0.0, 10.0, 0.256999999284744, 6.0, 0.0, 0.0, 7.0, 2.11999988555908, 0.0, 48.0512008666992, 0.0660490021109581, 3.71399998664856, 9.0, 
"InChI=1S/C6H4Br2/c7-5-3-1-2-4-6(5)8/h1-4H", 12.0, 0.0, 6.0, 0.0, 1.77760004997253, 0.0, 0.0, 6.0, 0.0, 1.89999997615814, 6.0, 17.1982002258301, 3.15986180305481, 3.66400003433228, 8.0, 
"InChI=1S/C4H9Br/c1-2-3-4-5/h2-4H2,1H3", 14.0, 0.0, 0.0, 5.0, 0.375699996948242, 4.0, 0.0, 0.0, 2.0, 1.78999996185303, 0.0, 25.0331993103027, 0.141150489449501, 2.66300010681152, 4.0, 
"InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3", 17.0, 0.0, 6.0, 2.0, 0.595399975776672, 0.0, 0.0, 9.0, 1.0, 1.89999997615814, 6.0, 8.38790035247803, 0.354501157999039, 3.21700000762939, 10.0, 
"InChI=1S/C6H3Cl4N/c7-2-1-3(8)5(10)6(11)4(2)9/h1H,11H2", 14.0, 0.0, 6.0, 0.0, 2.22729992866516, 0.0, 1.0, 7.0, 0.0, 1.57000005245209, 6.0, 26.6844997406006, 4.96086549758911, 2.15000009536743, 11.0, 
"InChI=1S/C7H8O2/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3", 17.0, 0.0, 6.0, 2.0, -0.512099981307983, 0.0, 1.0, 8.0, 1.0, 2.00999999046326, 6.0, 9.88039970397949, 0.262246400117874, 1.38900005817413, 9.0, 
"InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3", 14.0, 0.0, 0.0, 5.0, -1.19770002365112, 3.0, 2.0, 0.0, 1.0, 1.57000005245209, 0.0, 20.7954998016357, 1.43448531627655, -0.814999997615814, 4.0, 
"InChI=1S/CHI3/c2-1(3)4/h1H", 5.0, 0.0, 0.0, 4.0, 0.718400001525879, 0.0, 0.0, 0.0, 0.0, 1.24000000953674, 0.0, 45.6068992614746, 0.51609855890274, 3.68799996376038, 3.0, 
"InChI=1S/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3", 21.0, 0.0, 0.0, 7.0, -0.0496999993920326, 3.0, 0.0, 0.0, 2.0, 2.00999999046326, 0.0, 32.0097007751465, 0.00247009005397558, 1.78600001335144, 6.0, 
"InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3", 20.0, 0.0, 0.0, 8.0, -0.594299972057343, 4.0, 0.0, 3.0, 4.0, 1.89999997615814, 0.0, 28.1501998901367, 0.35319247841835, 1.59099996089935, 7.0, 
"InChI=1S/C3H6O3/c1-4-2-6-3-5-1/h1-3H2", 12.0, 0.0, 0.0, 0.0, -0.445800006389618, 0.0, 0.0, 0.0, 0.0, 1.46000003814697, 0.0, 17.5590000152588, 0.198737636208534, -0.158999994397163, 6.0, 
"InChI=1S/C10H18O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h9H,2-8H2,1H3", 30.0, 0.0, 0.0, 6.0, -1.78340005874634, 6.0, 0.0, 3.0, 5.0, 2.33999991416931, 0.0, 37.6071014404297, 3.18051552772522, 3.31299996376038, 12.0, 
"InChI=1S/C12H19NO/c1-2-3-4-5-10-14-12-8-6-11(13)7-9-12/h6-9H,2-5,10,13H2,1H3", 33.0, 0.0, 6.0, 7.0, -1.99310004711151, 6.0, 1.0, 8.0, 6.0, 2.55999994277954, 6.0, 28.0984992980957, 3.97244763374329, 3.80999994277954, 14.0, 
"InChI=1S/C6H9NO/c1-4-5(2)8-6(3)7-4/h1-3H3", 17.0, 0.0, 5.0, 0.0, 0.776199996471405, 0.0, 1.0, 0.0, 0.0, 1.89999997615814, 0.0, 18.9827995300293, 0.602486431598663, 1.61300003528595, 8.0, 
"InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H", 35.0, 1.0, 18.0, 2.0, -0.959200024604797, 0.0, 0.0, 20.0, 3.0, 3.22000002861023, 18.0, 6.97349977493286, 0.920064628124237, 6.92700004577637, 22.0, 
"InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3", 23.0, 0.0, 6.0, 5.0, -0.488299995660782, 2.0, 1.0, 10.0, 3.0, 2.11999988555908, 6.0, 20.5042991638184, 0.23843689262867, 1.74699997901917, 12.0, 
"InChI=1S/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2", 20.0, 0.0, 6.0, 4.0, -0.591199994087219, 2.0, 1.0, 7.0, 3.0, 2.11999988555908, 6.0, 13.608099937439, 0.349517434835434, 1.85399997234344, 10.0, 
"InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2", 8.0, 0.0, 0.0, 5.0, 1.95550000667572, 2.0, 0.0, 0.0, 1.0, 1.35000002384186, 0.0, 25.7096996307373, 3.8239803314209, 2.15799999237061, 4.0, 
"InChI=1S/C8H12O/c1-2-8(9)6-4-3-5-7-8/h1,9H,3-7H2", 21.0, 0.0, 0.0, 2.0, -0.333099991083145, 2.0, 1.0, 2.0, 0.0, 2.23000001907349, 0.0, 30.2702007293701, 0.110955610871315, 1.35000002384186, 9.0, 
"InChI=1S/C10H15NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h1-5,12-13H,6-9H2", 28.0, 0.0, 6.0, 7.0, -0.861000001430511, 2.0, 2.0, 7.0, 5.0, 2.23000001907349, 6.0, 26.8759994506836, 0.7413210272789, 1.18799996376038, 13.0, 
"InChI=1S/C10H14/c1-3-9-6-5-7-10(4-2)8-9/h5-8H,3-4H2,1-2H3", 24.0, 1.0, 6.0, 2.0, 0.61379998922348, 2.0, 0.0, 6.0, 2.0, 2.55999994277954, 6.0, 20.701000213623, 0.376750439405441, 5.84600019454956, 10.0, 
"InChI=1S/C12H10N2O/c15-12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-9,15H/b14-13-", 25.0, 0.0, 12.0, 2.0, -0.460299998521805, 0.0, 1.0, 15.0, 2.0, 2.45000004768372, 12.0, 2.56459999084473, 0.211876094341278, 4.92600011825562, 16.0, 
"InChI=1S/C7H4Cl2O/c8-6-2-1-5(4-10)7(9)3-6/h1-4H", 14.0, 0.0, 6.0, 2.0, 1.29620003700256, 0.0, 0.0, 8.0, 1.0, 1.89999997615814, 6.0, 17.5251007080078, 1.68013441562653, 2.63899993896484, 10.0, 
"InChI=1S/C5H12ClN.ClH/c1-7(2)5-3-4-6;/h3-5H2,1-2H3;1H", 21.0, 0.0, 0.0, 7.0, 0.697300016880035, 3.0, 0.0, 0.0, 3.0, 1.67999994754791, 0.0, 32.2430000305176, 0.486227303743362, 1.69799995422363, 6.0, 
"InChI=1S/C11H13NO/c1-12(2)11-7-5-10(6-8-11)4-3-9-13/h3-9H,1-2H3/b4-3-", 26.0, 0.0, 6.0, 4.0, 0.386500000953674, 3.0, 0.0, 11.0, 3.0, 2.45000004768372, 6.0, 30.828800201416, 0.149382248520851, 2.52900004386902, 13.0, 
"InChI=1S/C11H17O4PS2/c1-4-13-16(17,14-5-2)15-10-6-8-11(9-7-10)18(3)12/h6-9H,4-5H2,1-3H3", 35.0, 0.0, 6.0, 9.0, 1.08689999580383, 2.0, 0.0, 13.0, 7.0, 1.89999997615814, 6.0, 53.8424987792969, 1.18135166168213, 2.77699995040894, 18.0, 
"InChI=1S/C8H9NO2/c1-6(10)9-7-4-2-3-5-8(7)11/h2-5,11H,1H3,(H,9,10)", 20.0, 0.0, 6.0, 4.0, -0.532000005245209, 2.0, 2.0, 10.0, 1.0, 2.00999999046326, 6.0, 16.4654006958008, 0.28302401304245, 1.66600000858307, 11.0, 
"InChI=1S/C11H18N2O2S.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);/q;+1/p-1", 34.0, 0.0, 0.0, 5.0, , 5.0, 1.0, 8.0, 4.0, 2.00999999046326, 0.0, , , 2.61400008201599, 16.0, 
"InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)", 24.0, 0.0, 6.0, 6.0, 1.61870002746582, 0.0, 1.0, 10.0, 2.0, 1.89999997615814, 6.0, 33.6021003723145, 2.62018966674805, 3.28600001335144, 14.0, 
"InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3", 22.0, 0.0, 0.0, 8.0, -1.03180003166199, 7.0, 0.0, 1.0, 4.0, 2.11999988555908, 0.0, 29.9531002044678, 1.06461119651794, 2.14499998092651, 7.0, 
"InChI=1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3", 23.0, 0.0, 6.0, 2.0, 0.380499988794327, 0.0, 0.0, 8.0, 2.0, 2.45000004768372, 6.0, 20.5617008209229, 0.144780248403549, 4.48000001907349, 11.0, 
"InChI=1S/C6H4FNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H", 14.0, 0.0, 6.0, 2.0, 0.433099985122681, 0.0, 0.0, 9.0, 1.0, 1.67999994754791, 6.0, 3.75830006599426, 0.187575608491898, 2.64199995994568, 10.0, 
"InChI=1S/C4Cl6/c5-1(3(7)8)2(6)4(9)10", 10.0, 0.0, 0.0, 10.0, 3.6340000629425, 4.0, 0.0, 4.0, 1.0, 1.24000000953674, 0.0, 50.6963996887207, 13.2059564590454, 4.4520001411438, 9.0, 
"InChI=1S/C8H19O2PS3/c1-4-9-11(12,10-5-2)14-8-7-13-6-3/h4-8H2,1-3H3", 33.0, 0.0, 0.0, 14.0, 3.03049993515015, 2.0, 0.0, 4.0, 9.0, 1.67999994754791, 0.0, 72.6323013305664, 9.18393039703369, 4.16699981689453, 13.0, 
"InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3", 29.0, 0.0, 0.0, 0.0, 1.31089997291565, 0.0, 0.0, 0.0, 0.0, 2.45000004768372, 0.0, 44.032600402832, 1.71845877170563, 2.59500002861023, 12.0, 
"InChI=1S/C13H11NO/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11H", 26.0, 0.0, 12.0, 3.0, -0.703700006008148, 0.0, 0.0, 15.0, 3.0, 2.67000007629395, 12.0, 8.79389953613281, 0.495193690061569, 4.7020001411438, 16.0, 
"InChI=1S/C12H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-13H2,1H3", 40.0, 1.0, 0.0, 13.0, -3.56699991226196, 12.0, 1.0, 0.0, 10.0, 2.67000007629395, 0.0, 43.9490013122559, 12.7234888076782, 5.33599996566772, 12.0, 
"InChI=1S/C7H5NO3S.Na.O/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;;/h1-4H,(H,8,9);;/q;+1;/p-1", 20.0, , 6.0, 0.0, , 0.0, 1.0, 12.0, 0.0, 1.46000003814697, 6.0, , , , 13.0, 
"InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1", 52.0, 1.0, 0.0, 3.0, 1.37730002403259, 3.0, 1.0, 4.0, 2.0, 3.44000005722046, 0.0, 90.3136978149414, 1.89695525169373, 6.11299991607666, 24.0, 
"InChI=1S/C8H11N/c1-3-8-5-4-7(2)9-6-8/h4-6H,3H2,1-2H3", 20.0, 0.0, 6.0, 2.0, 0.746399998664856, 2.0, 0.0, 6.0, 1.0, 2.23000001907349, 6.0, 16.0830001831055, 0.5571129322052, 2.57800006866455, 9.0, 
"InChI=1S/C2H8N2/c1-4(2)3/h3H2,1-2H3", 12.0, 0.0, 0.0, 4.0, -0.377700001001358, 0.0, 1.0, 2.0, 0.0, 1.46000003814697, 0.0, 19.5755004882812, 0.142657294869423, -1.38499999046326, 3.0, 
"InChI=1S/C9H16O/c1-5-9(4,10)7-6-8(2)3/h1,8,10H,6-7H2,2-4H3", 26.0, 0.0, 0.0, 10.0, 1.54330003261566, 7.0, 1.0, 2.0, 3.0, 2.33999991416931, 0.0, 41.535701751709, 2.38177490234375, 2.40899991989136, 9.0, 
"InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3", 18.0, 0.0, 6.0, 0.0, 1.28400003910065, 0.0, 0.0, 6.0, 0.0, 2.33999991416931, 6.0, 11.0041999816895, 1.64865601062775, 4.70800018310547, 8.0, 
"InChI=1S/C12H10OS/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H", 24.0, 0.0, 12.0, 2.0, -0.521200001239777, 0.0, 0.0, 14.0, 2.0, 2.55999994277954, 12.0, 9.16520023345947, 0.271649450063705, 3.40799999237061, 15.0, 
"InChI=1S/C9H11NO/c1-10(2)9-5-3-8(7-11)4-6-9/h3-7H,1-2H3", 22.0, 0.0, 6.0, 2.0, 0.0253999996930361, 0.0, 0.0, 9.0, 2.0, 2.23000001907349, 6.0, 20.5853004455566, 0.000645159976556897, 2.0460000038147, 11.0, 
"InChI=1S/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H", 21.0, 0.0, 15.0, 0.0, -0.154100000858307, 0.0, 0.0, 13.0, 0.0, 2.67000007629395, 12.0, 1.61909997463226, 0.0237468108534813, 4.27400016784668, 15.0, 
"InChI=1S/C4H12N.ClH/c1-5(2,3)4;/h1-4H3;1H/q+1;/p-1", 18.0, 0.0, 0.0, 5.0, , 0.0, 0.0, 0.0, 0.0, 1.67999994754791, 0.0, , , 0.38400000333786, 4.0, 
"InChI=1S/C10H24N4/c11-3-1-5-13-7-9-14(10-8-13)6-2-4-12/h1-12H2", 38.0, 0.0, 0.0, 4.0, -1.95659995079041, 3.0, 2.0, 0.0, 6.0, 2.11999988555908, 0.0, 57.7610015869141, 3.8282835483551, -1.12999999523163, 14.0, 
"InChI=1S/C11H18N2O3.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);/q;+1/p-1", 34.0, 0.0, 0.0, 5.0, , 5.0, 1.0, 8.0, 4.0, 2.00999999046326, 0.0, , , 3.06900000572205, 16.0, 
"InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)", 16.0, 0.0, 6.0, 3.0, 1.40699994564056, 0.0, 2.0, 9.0, 1.0, 1.78999996185303, 6.0, 19.7075996398926, 1.97964894771576, 2.63100004196167, 11.0, 
"InChI=1S/C6H2Cl2N2O4/c7-3-1-4(8)6(10(13)14)2-5(3)9(11)12/h1-2H", 16.0, 0.0, 6.0, 3.0, 1.39540004730225, 0.0, 0.0, 12.0, 2.0, 1.24000000953674, 6.0, 17.002799987793, 1.94714117050171, 2.76200008392334, 14.0, 
"InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H", 13.0, 0.0, 6.0, 2.0, -0.192399993538857, 0.0, 0.0, 8.0, 1.0, 1.89999997615814, 6.0, 6.29390001296997, 0.0370177589356899, 1.05099999904633, 8.0, 
"InChI=1S/C12H9NO3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H", 25.0, 0.0, 12.0, 3.0, -0.200699999928474, 0.0, 0.0, 16.0, 3.0, 2.33999991416931, 12.0, 4.5048999786377, 0.0402804911136627, 4.78200006484985, 17.0, 
"InChI=1S/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H", 23.0, 1.0, 12.0, 0.0, -0.154100000858307, 0.0, 0.0, 13.0, 2.0, 2.67000007629395, 12.0, 1.61909997463226, 0.0237468108534813, 5.10599994659424, 14.0, 
"InChI=1S/C18H30O/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3", 49.0, 1.0, 6.0, 3.0, 4.20830011367798, 0.0, 1.0, 7.0, 3.0, 3.32999992370605, 6.0, 59.9449996948242, 17.709789276123, 7.6399998664856, 19.0, 
"InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3", 20.0, 0.0, 0.0, 6.0, -1.04939997196198, 6.0, 0.0, 0.0, 3.0, 2.11999988555908, 0.0, 23.4437999725342, 1.10124039649963, 3.75399994850159, 5.0, 
"InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3", 30.0, 0.0, 6.0, 5.0, 0.52319997549057, 2.0, 0.0, 12.0, 6.0, 2.33999991416931, 6.0, 32.5643997192383, 0.273738235235214, 3.1800000667572, 16.0, 
"InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)", 26.0, 0.0, 0.0, 12.0, 1.48800003528595, 3.0, 1.0, 6.0, 4.0, 1.67999994754791, 0.0, 50.0533981323242, 2.21414399147034, 2.26799988746643, 11.0, 
"InChI=1S/C9H12O2/c1-7-8(10-2)5-4-6-9(7)11-3/h4-6H,1-3H3", 23.0, 0.0, 6.0, 2.0, 0.538399994373322, 0.0, 0.0, 8.0, 2.0, 2.23000001907349, 6.0, 20.1336994171143, 0.28987455368042, 2.01999998092651, 11.0, 
"InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3", 14.0, 0.0, 0.0, 6.0, 0.271499991416931, 2.0, 0.0, 3.0, 2.0, 1.67999994754791, 0.0, 21.706600189209, 0.0737122520804405, 0.663999974727631, 5.0, 
"InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3", 14.0, 0.0, 6.0, 0.0, 0.642000019550323, 0.0, 0.0, 6.0, 0.0, 2.00999999046326, 6.0, 5.50209999084473, 0.412164002656937, 1.72300004959106, 7.0, 
"InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H", 13.0, 0.0, 6.0, 0.0, 0.284000009298325, 0.0, 1.0, 7.0, 0.0, 1.89999997615814, 6.0, 8.18019962310791, 0.080655999481678, 1.92900002002716, 8.0, 
"InChI=1S/C5H8O/c1-4-5(2,3)6/h1,6H,2-3H3", 14.0, 0.0, 0.0, 6.0, 0.898699998855591, 4.0, 1.0, 2.0, 0.0, 1.89999997615814, 0.0, 24.0967998504639, 0.807661712169647, 0.405000001192093, 5.0, 
"InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H", 24.0, 0.0, 12.0, 0.0, -0.420399993658066, 0.0, 1.0, 13.0, 2.0, 2.67000007629395, 12.0, 3.29999995231628, 0.176736161112785, 4.90999984741211, 14.0, 
"InChI=1S/C5H13N/c1-5(2,3)4-6/h4,6H2,1-3H3", 19.0, 0.0, 0.0, 6.0, 0.817900002002716, 3.0, 1.0, 0.0, 1.0, 1.89999997615814, 0.0, 28.0611000061035, 0.668960392475128, 0.907000005245209, 5.0, 
"InChI=1S/C7H6O3.Na/c8-6-4-2-1-3-5(6)7(9)10;/h1-4,8H,(H,9,10);/q;+1/p-1", 16.0, 0.0, 6.0, 3.0, , 0.0, 1.0, 10.0, 1.0, 1.78999996185303, 6.0, , , 1.71000003814697, 10.0, 
"InChI=1S/C9H14N.CH4O4S/c1-10(2,3)9-7-5-4-6-8-9;1-5-6(2,3)4/h4-8H,1-3H3;1H3,(H,2,3,4)/q+1;/p-1", 33.0, 0.0, 6.0, 6.0, -2.22160005569458, 0.0, 0.0, 7.0, 2.0, 1.89999997615814, 6.0, 32.7785987854004, 4.93550634384155, 0.619000017642975, 15.0, 
"InChI=1S/C8H6Cl2O/c1-5(11)7-3-2-6(9)4-8(7)10/h2-4H,1H3", 17.0, 0.0, 6.0, 2.0, 1.23469996452332, 0.0, 0.0, 8.0, 1.0, 2.00999999046326, 6.0, 22.0016002655029, 1.52448403835297, 2.49000000953674, 11.0, 
"InChI=1S/C9H12O/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3", 22.0, 0.0, 6.0, 0.0, 1.46570003032684, 0.0, 1.0, 7.0, 0.0, 2.33999991416931, 6.0, 19.0708999633789, 2.14827656745911, 2.59100008010864, 10.0, 
"InChI=1S/C7H7NO/c1-6(9)7-2-4-8-5-3-7/h2-5H,1H3", 16.0, 0.0, 6.0, 3.0, -0.253899991512299, 2.0, 0.0, 8.0, 1.0, 2.00999999046326, 6.0, 10.7704000473022, 0.0644652098417282, 0.90200001001358, 9.0, 
"InChI=1S/C9H9Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3,(H,12,13)", 22.0, 0.0, 6.0, 5.0, 1.49310004711151, 3.0, 1.0, 9.0, 2.0, 2.00999999046326, 6.0, 30.1555004119873, 2.22934770584106, 3.07399988174438, 13.0, 
"InChI=1S/C10H21N/c1-3-11(4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3", 32.0, 0.0, 0.0, 5.0, -0.771799981594086, 2.0, 0.0, 0.0, 3.0, 2.45000004768372, 0.0, 40.8348999023438, 0.595675230026245, 2.73699998855591, 11.0, 
"InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H", 13.0, 0.0, 6.0, 0.0, 3.26119995117188, 0.0, 1.0, 7.0, 0.0, 1.46000003814697, 6.0, 30.642599105835, 10.635425567627, 2.31299996376038, 12.0, 
"InChI=1S/C10H15N/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8H,2-4,11H2,1H3", 26.0, 0.0, 6.0, 4.0, -1.21220004558563, 4.0, 1.0, 7.0, 3.0, 2.45000004768372, 6.0, 20.8094005584717, 1.46942889690399, 4.00699996948242, 11.0, 
"InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2", 25.0, 0.0, 0.0, 10.0, -1.29809999465942, 2.0, 3.0, 0.0, 6.0, 1.67999994754791, 0.0, 38.8650016784668, 1.68506360054016, -2.06399989128113, 9.0, 
"InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2", 22.0, 0.0, 0.0, 0.0, 0.0857999995350838, 0.0, 0.0, 0.0, 0.0, 1.67999994754791, 0.0, 36.9953994750977, 0.00736164022237062, -0.186000004410744, 12.0, 
"InChI=1S/C8H8ClNO/c1-6-7(9)3-2-4-8(6)10-5-11/h2-5H,1H3,(H,10,11)", 19.0, 0.0, 6.0, 3.0, 1.23580002784729, 0.0, 1.0, 9.0, 1.0, 2.00999999046326, 6.0, 20.9465007781982, 1.52720165252686, 2.6010000705719, 11.0, 
"InChI=1S/CH4O/c1-2/h2H,1H3", 6.0, 0.0, 0.0, 1.0, -0.358000010251999, 0.0, 1.0, 0.0, 0.0, 1.46000003814697, 0.0, 8.2613000869751, 0.128163993358612, -0.499000012874603, 1.0, 
"InChI=1S/C6H14O3/c1-2-8-5-6-9-4-3-7/h7H,2-6H2,1H3", 23.0, 0.0, 0.0, 9.0, -0.36939999461174, 2.0, 1.0, 0.0, 6.0, 1.78999996185303, 0.0, 34.6421012878418, 0.136456355452538, -0.456000000238419, 8.0, 
"InChI=1S/C10H12O4/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-6H,1-3H3", 26.0, 0.0, 6.0, 2.0, -0.347799986600876, 0.0, 0.0, 11.0, 4.0, 2.11999988555908, 6.0, 28.2413005828857, 0.120964840054512, 1.11500000953674, 14.0, 
"InChI=1S/C11H25N/c1-2-3-4-5-6-7-8-9-10-11-12/h2-12H2,1H3", 37.0, 0.0, 0.0, 12.0, -3.27900004386902, 11.0, 1.0, 0.0, 9.0, 2.55999994277954, 0.0, 41.0373992919922, 10.7518405914307, 4.76700019836426, 11.0, 
"InChI=1S/C3H2N2/c4-2-1-3-5/h1H2", 7.0, 0.0, 0.0, 5.0, 0.10419999808073, 3.0, 0.0, 2.0, 0.0, 1.57000005245209, 0.0, 16.9463996887207, 0.0108576398342848, -0.657000005245209, 4.0, 
"InChI=1S/C8H19O3PS2/c1-4-10-12(9,11-5-2)14-8-7-13-6-3/h4-8H2,1-3H3", 33.0, 0.0, 0.0, 14.0, 2.1314001083374, 2.0, 0.0, 4.0, 9.0, 1.67999994754791, 0.0, 64.6414031982422, 4.54286575317383, 2.21600008010864, 13.0, 
"InChI=1S/C20H14O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h1-14H", 38.0, 1.0, 18.0, 3.0, -0.182199999690056, 0.0, 0.0, 24.0, 6.0, 3.22000002861023, 18.0, 12.583399772644, 0.0331968404352665, 7.42000007629395, 26.0, 
"InChI=1S/C7H15NO/c1-6(7(2)9)5-8(3)4/h6H,5H2,1-4H3", 24.0, 0.0, 0.0, 9.0, 0.270300000905991, 4.0, 0.0, 1.0, 3.0, 2.00999999046326, 0.0, 39.128101348877, 0.0730620920658112, 0.160999998450279, 8.0, 
"InChI=1S/C8H8O/c1-2-4-8-7(3-1)5-6-9-8/h1-4H,5-6H2", 17.0, 0.0, 6.0, 0.0, 0.113099999725819, 0.0, 0.0, 7.0, 0.0, 2.23000001907349, 6.0, 10.7831001281738, 0.0127916103228927, 2.40000009536743, 10.0, 
"InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2", 11.0, 0.0, 0.0, 6.0, 2.2056999206543, 3.0, 0.0, 0.0, 2.0, 1.46000003814697, 0.0, 29.6690998077393, 4.8651123046875, 2.37899994850159, 5.0, 
"InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3", 17.0, 0.0, 6.0, 2.0, -0.31810000538826, 0.0, 1.0, 7.0, 1.0, 2.11999988555908, 6.0, 8.99670028686523, 0.101187609136105, 2.36700010299683, 8.0, 
"InChI=1S/C10H12N2O5/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17/h4-6,13H,3H2,1-2H3", 29.0, 0.0, 6.0, 4.0, -0.656799972057343, 4.0, 1.0, 13.0, 4.0, 1.78999996185303, 6.0, 25.6818008422852, 0.431386232376099, 4.22300004959106, 17.0, 
"InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)", 20.0, 0.0, 0.0, 8.0, -1.01769995689392, 6.0, 1.0, 3.0, 4.0, 1.89999997615814, 0.0, 26.4020004272461, 1.03571331501007, 1.87999999523163, 7.0, 
"InChI=1S/C6H12O/c1-3-4-6(2)5-7/h5-6H,3-4H2,1-2H3", 19.0, 0.0, 0.0, 7.0, 0.121299996972084, 5.0, 0.0, 1.0, 3.0, 2.00999999046326, 0.0, 28.9101009368896, 0.0147136896848679, 2.01799988746643, 6.0, 
"InChI=1S/2C21H22N2O2.H2O4S/c2*24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21;1-5(2,3)4/h2*1-5,13,16-17,19-20H,6-11H2;(H2,1,2,3,4)/t2*13-,16-,17-,19?,20-,21+;/m00./s1", 101.0, 1.0, 12.0, 5.0, -2.2260000705719, 0.0, 2.0, 9.0, 0.0, 4.65000009536743, 12.0, 148.869995117188, 4.95507621765137, 1.69799995422363, 66.0, 
"InChI=1S/C6H4N2O5/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3,9H", 17.0, 0.0, 6.0, 3.0, -0.55349999666214, 0.0, 1.0, 13.0, 2.0, 1.35000002384186, 6.0, 8.33619976043701, 0.306362241506577, 3.32299995422363, 13.0, 
"InChI=1S/C8H7ClO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3", 18.0, 0.0, 6.0, 4.0, 0.755500018596649, 0.0, 0.0, 9.0, 2.0, 2.00999999046326, 6.0, 17.6040000915527, 0.570780277252197, 2.45000004768372, 11.0, 
"InChI=1S/C6HBr5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H", 13.0, 0.0, 6.0, 0.0, 3.98370003700256, 0.0, 1.0, 7.0, 0.0, 1.46000003814697, 6.0, 45.5601005554199, 15.8698654174805, 4.00299978256226, 12.0, 
"InChI=1S/C9H14O3/c1-7(2)9(10)12-6-8-4-3-5-11-8/h8H,1,3-6H2,2H3", 26.0, 0.0, 0.0, 7.0, 0.305500000715256, 3.0, 0.0, 5.0, 4.0, 2.11999988555908, 0.0, 40.9855003356934, 0.0933302491903305, 1.06700003147125, 12.0, 
"InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3", 46.0, 1.0, 12.0, 4.0, 1.8532999753952, 2.0, 0.0, 13.0, 7.0, 3.22000002861023, 12.0, 54.2809982299805, 3.43472099304199, 7.31300020217896, 28.0, 
"InChI=1S/C7H14O/c1-6(2)4-5-7(3)8/h6H,4-5H2,1-3H3", 22.0, 0.0, 0.0, 8.0, 0.609399974346161, 6.0, 0.0, 1.0, 3.0, 2.11999988555908, 0.0, 34.0391998291016, 0.37136834859848, 2.08400011062622, 7.0, 
"InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2", 9.0, 0.0, 0.0, 6.0, 1.23950004577637, 2.0, 1.0, 0.0, 1.0, 1.24000000953674, 0.0, 28.215799331665, 1.53636026382446, 1.33700001239777, 5.0, 
"InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H", 19.0, 0.0, 11.0, 0.0, -0.460299998521805, 0.0, 1.0, 11.0, 0.0, 2.45000004768372, 10.0, 2.56459999084473, 0.211876094341278, 3.70900011062622, 12.0, 
"InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)", 26.0, 0.0, 11.0, 5.0, 0.235200002789497, 0.0, 1.0, 14.0, 2.0, 2.45000004768372, 10.0, 15.2441997528076, 0.0553190410137177, 4.6729998588562, 16.0, 
"InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H", 9.0, 0.0, 5.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 1.78999996185303, 0.0, 0.0, 0.0, 0.934000015258789, 5.0, 
"InChI=1S/C9H13N/c1-10(2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3", 23.0, 0.0, 6.0, 4.0, 0.229399994015694, 0.0, 0.0, 6.0, 2.0, 2.33999991416931, 6.0, 19.0035991668701, 0.0526243597269058, 2.97099995613098, 10.0, 
"InChI=1S/C14H23N/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12H,2-8,15H2,1H3", 38.0, 1.0, 6.0, 8.0, -2.36420011520386, 8.0, 1.0, 7.0, 7.0, 2.89000010490417, 6.0, 32.4557991027832, 5.58944177627563, 6.28299999237061, 15.0, 
"InChI=1S/C3H7ClO/c1-3(5)2-4/h3,5H,2H2,1H3", 12.0, 0.0, 0.0, 5.0, 0.296499997377396, 3.0, 1.0, 0.0, 1.0, 1.57000005245209, 0.0, 22.1889991760254, 0.0879122465848923, 0.726000010967255, 4.0, 
"InChI=1S/C7H8ClN/c1-5-2-3-7(9)6(8)4-5/h2-4H,9H2,1H3", 17.0, 0.0, 6.0, 0.0, 0.636399984359741, 0.0, 1.0, 7.0, 0.0, 2.00999999046326, 6.0, 15.3397998809814, 0.405004948377609, 2.18499994277954, 9.0, 
"InChI=1S/C7H10N2/c1-9(2)7-5-3-4-6-8-7/h3-6H,1-2H3", 19.0, 0.0, 6.0, 3.0, 0.217800006270409, 0.0, 0.0, 7.0, 1.0, 2.00999999046326, 6.0, 14.2913999557495, 0.0474368408322334, 1.49899995326996, 9.0, 
"InChI=1S/C6H14S2/c1-3-7-5-6-8-4-2/h3-6H2,1-2H3", 22.0, 0.0, 0.0, 8.0, 1.90980005264282, 2.0, 0.0, 0.0, 5.0, 1.89999997615814, 0.0, 44.9924011230469, 3.64733600616455, 2.99799990653992, 7.0, 
"InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)", 20.0, 0.0, 0.0, 10.0, 0.972699999809265, 0.0, 1.0, 6.0, 3.0, 1.46000003814697, 0.0, 40.3573989868164, 0.946145296096802, 1.63300001621246, 9.0, 
"InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-7-9-14(10-8-13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3", 42.0, 0.0, 6.0, 7.0, -1.20840001106262, 4.0, 0.0, 12.0, 10.0, 2.77999997138977, 6.0, 45.4515991210938, 1.46023058891296, 4.61199998855591, 20.0, 
"InChI=1S/C7H7F/c1-6-4-2-3-5-7(6)8/h2-5H,1H3", 15.0, 0.0, 6.0, 0.0, 1.12170004844666, 0.0, 0.0, 6.0, 0.0, 2.11999988555908, 6.0, 6.37459993362427, 1.25821089744568, 3.07800006866455, 8.0, 
"InChI=1S/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3", 19.0, 0.0, 0.0, 6.0, -1.55099999904633, 5.0, 1.0, 0.0, 3.0, 1.89999997615814, 0.0, 23.5678005218506, 2.40560102462769, 1.35300004482269, 5.0, 
"InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H", 12.0, 0.0, 6.0, 0.0, 0.744300007820129, 0.0, 0.0, 6.0, 0.0, 2.00999999046326, 6.0, 5.61560010910034, 0.553982496261597, 3.1029999256134, 7.0, 
"InChI=1S/C8H6ClNO3/c1-5(11)6-2-3-7(9)8(4-6)10(12)13/h2-4H,1H3", 19.0, 0.0, 6.0, 3.0, 0.443800002336502, 2.0, 0.0, 11.0, 2.0, 1.78999996185303, 6.0, 19.2717990875244, 0.196958437561989, 2.28099989891052, 13.0, 
"InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H", 38.0, 1.0, 18.0, 5.0, -0.0987000018358231, 0.0, 0.0, 23.0, 6.0, 2.89000010490417, 18.0, 11.0087003707886, 0.00974169000983238, 6.93900012969971, 25.0, 
"InChI=1S/C7H4ClNS2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)", 15.0, 0.0, 10.0, 0.0, 1.84590005874634, 0.0, 1.0, 9.0, 0.0, 1.78999996185303, 9.0, 22.100700378418, 3.40734672546387, 2.62400007247925, 12.0, 
"InChI=1S/C3H5N/c1-2-3-4/h2H2,1H3", 9.0, 0.0, 0.0, 4.0, 0.120800003409386, 3.0, 0.0, 1.0, 0.0, 1.67999994754791, 0.0, 16.6464996337891, 0.0145926401019096, 0.284000009298325, 3.0, 
"InChI=1S/C9H18O/c1-3-5-7-9(10)8-6-4-2/h3-8H2,1-2H3", 28.0, 0.0, 0.0, 10.0, -1.24360001087189, 9.0, 0.0, 1.0, 6.0, 2.33999991416931, 0.0, 37.8881988525391, 1.54654097557068, 2.96700000762939, 9.0, 
"InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2", 18.0, 0.0, 6.0, 3.0, -0.843100011348724, 0.0, 1.0, 13.0, 2.0, 1.35000002384186, 6.0, 9.99370002746582, 0.710817635059357, 2.39800000190735, 13.0, 
"InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3", 15.0, 0.0, 0.0, 5.0, 0.124200001358986, 3.0, 1.0, 0.0, 1.0, 1.78999996185303, 0.0, 21.5445995330811, 0.0154256401583552, 0.578999996185303, 4.0, 
"InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10)", 20.0, 0.0, 6.0, 4.0, -0.532000005245209, 0.0, 2.0, 10.0, 1.0, 2.00999999046326, 6.0, 16.4654006958008, 0.28302401304245, 1.66600000858307, 11.0, 
"InChI=1S/C6H8O/c1-5-3-4-6(2)7-5/h3-4H,1-2H3", 15.0, 0.0, 5.0, 0.0, 0.724900007247925, 0.0, 0.0, 5.0, 0.0, 2.00999999046326, 5.0, 13.0840997695923, 0.525480031967163, 2.01200008392334, 7.0, 
"InChI=1S/C11H14O4/c1-7(12)8-5-6-9(13-2)11(15-4)10(8)14-3/h5-6H,1-4H3", 29.0, 0.0, 6.0, 2.0, -0.409299999475479, 0.0, 0.0, 11.0, 4.0, 2.23000001907349, 6.0, 32.7178001403809, 0.167526483535767, 0.966000020503998, 15.0, 
"InChI=1S/C6H10O3/c1-3-6(8)9-4-5(2)7/h3,5,7H,1,4H2,2H3", 19.0, 0.0, 0.0, 9.0, 0.0619000010192394, 3.0, 1.0, 5.0, 4.0, 1.78999996185303, 0.0, 32.937198638916, 0.00383161008358002, 0.284000009298325, 8.0, 
"InChI=1S/C9H16ClNO2/c10-6-7-13-9(12)11-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,12)", 29.0, 0.0, 0.0, 7.0, -0.365799993276596, 2.0, 1.0, 4.0, 4.0, 2.00999999046326, 0.0, 42.7302017211914, 0.133809641003609, 2.95799994468689, 13.0, 
"InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3", 25.0, 0.0, 0.0, 9.0, -1.31980001926422, 8.0, 0.0, 1.0, 5.0, 2.23000001907349, 0.0, 32.8647003173828, 1.74187207221985, 2.71399998664856, 8.0, 
"InChI=1S/C8H17Br/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3", 26.0, 0.0, 0.0, 9.0, -0.776300013065338, 8.0, 0.0, 0.0, 6.0, 2.23000001907349, 0.0, 36.6795997619629, 0.602641701698303, 4.93900012969971, 8.0, 
"InChI=1S/C13H10O2/c14-10-11-6-8-13(9-7-11)15-12-4-2-1-3-5-12/h1-10H", 25.0, 0.0, 12.0, 2.0, -0.346500009298325, 0.0, 0.0, 15.0, 3.0, 2.67000007629395, 12.0, 7.91300010681152, 0.120062246918678, 4.5460000038147, 16.0, 
"InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2", 18.0, 0.0, 0.0, 7.0, -1.29460000991821, 2.0, 3.0, 0.0, 4.0, 1.57000005245209, 0.0, 27.2779998779297, 1.67598915100098, -1.59399998188019, 6.0, 
"InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H", 23.0, 1.0, 12.0, 0.0, -0.460299998521805, 0.0, 1.0, 13.0, 1.0, 2.67000007629395, 12.0, 2.56459999084473, 0.211876094341278, 5.06300020217896, 14.0, 
"InChI=1S/C10H11NO4/c1-14-9(12)6-3-4-7(8(11)5-6)10(13)15-2/h3-5H,11H2,1-2H3", 26.0, 0.0, 6.0, 4.0, -0.727500021457672, 0.0, 1.0, 13.0, 4.0, 2.00999999046326, 6.0, 28.1989002227783, 0.529256224632263, 1.31099998950958, 15.0, 
"InChI=1S/C9H13N/c1-2-10-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3", 23.0, 0.0, 6.0, 4.0, -0.0560999996960163, 2.0, 1.0, 6.0, 3.0, 2.33999991416931, 6.0, 18.0027008056641, 0.00314720999449492, 3.15499997138977, 10.0, 
"InChI=1S/C3H6Cl2/c4-2-1-3-5/h1-3H2", 11.0, 0.0, 0.0, 5.0, 1.22379994392395, 3.0, 0.0, 0.0, 2.0, 1.57000005245209, 0.0, 23.5671997070312, 1.4976863861084, 2.09800004959106, 4.0, 
"InChI=1S/C11H17NO/c1-3-12(7-8-13)11-6-4-5-10(2)9-11/h4-6,9,13H,3,7-8H2,1-2H3", 30.0, 0.0, 6.0, 6.0, 0.570800006389618, 2.0, 1.0, 7.0, 4.0, 2.45000004768372, 6.0, 30.3796005249023, 0.325812637805939, 2.64299988746643, 13.0, 
"InChI=1S/C6H12O2/c1-5(7)8-6(2,3)4/h1-4H3", 20.0, 0.0, 0.0, 8.0, 0.952400028705597, 2.0, 0.0, 3.0, 2.0, 1.89999997615814, 0.0, 31.2166004180908, 0.907065749168396, 1.54100000858307, 7.0, 
"InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3", 34.0, 0.0, 0.0, 12.0, -2.18379998207092, 11.0, 0.0, 1.0, 8.0, 2.55999994277954, 0.0, 41.5994987487793, 4.76898241043091, 4.4210000038147, 11.0, 
"InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H", 12.0, 0.0, 6.0, 0.0, 1.48860001564026, 0.0, 0.0, 6.0, 0.0, 1.89999997615814, 6.0, 11.2312002182007, 2.21592998504639, 2.98799991607666, 8.0, 
"InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3", 18.0, 0.0, 10.0, 0.0, 0.642000019550323, 0.0, 1.0, 7.0, 0.0, 2.33999991416931, 6.0, 5.50209999084473, 0.412164002656937, 2.67400002479553, 11.0, 
"InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H", 29.0, 0.0, 12.0, 0.0, -0.433499991893768, 0.0, 0.0, 9.0, 1.0, 2.89000010490417, 12.0, 14.9121999740601, 0.18792225420475, 4.63000011444092, 19.0, 
"InChI=1S/C12H10S2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H", 24.0, 1.0, 12.0, 2.0, 1.18120002746582, 0.0, 0.0, 6.0, 3.0, 2.55999994277954, 12.0, 15.5869998931885, 1.39523339271545, 5.69199991226196, 15.0, 
"InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H", 17.0, 0.0, 6.0, 3.0, -0.55349999666214, 0.0, 1.0, 13.0, 2.0, 1.35000002384186, 6.0, 8.33619976043701, 0.306362241506577, 2.46499991416931, 13.0, 
"InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3", 16.0, 0.0, 0.0, 6.0, -0.0916000008583069, 5.0, 0.0, 1.0, 2.0, 1.89999997615814, 0.0, 26.2418003082275, 0.00839055981487036, 0.690999984741211, 5.0, 
"InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H", 13.0, 0.0, 6.0, 0.0, 1.02830004692078, 0.0, 1.0, 7.0, 0.0, 1.78999996185303, 6.0, 13.7958002090454, 1.05740094184875, 2.02500009536743, 9.0, 
"InChI=1S/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3", 22.0, 0.0, 6.0, 6.0, -0.482899993658066, 4.0, 0.0, 8.0, 3.0, 2.33999991416931, 6.0, 20.665599822998, 0.233192414045334, 2.97699999809265, 12.0, 
"InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3", 21.0, 0.0, 0.0, 7.0, -1.54939997196198, 6.0, 1.0, 0.0, 4.0, 2.00999999046326, 0.0, 24.8218994140625, 2.40064024925232, 1.9889999628067, 6.0, 
"InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3", 20.0, 0.0, 6.0, 3.0, 0.0885000005364418, 0.0, 1.0, 13.0, 2.0, 1.46000003814697, 6.0, 13.8382997512817, 0.0078322496265173, 2.57699990272522, 14.0, 
"InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2", 17.0, 0.0, 0.0, 7.0, -1.02830004692078, 2.0, 2.0, 0.0, 4.0, 1.57000005245209, 0.0, 25.5970993041992, 1.05740094184875, -1.39800000190735, 6.0, 
"InChI=1S/C4H11N/c1-3-4(2)5/h4H,3,5H2,1-2H3", 16.0, 0.0, 0.0, 5.0, -0.985700011253357, 4.0, 1.0, 0.0, 1.0, 1.78999996185303, 0.0, 22.3290004730225, 0.971604466438293, 0.675000011920929, 4.0, 
"InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)", 34.0, 0.0, 0.0, 5.0, -0.232700005173683, 4.0, 2.0, 8.0, 4.0, 2.11999988555908, 0.0, 58.051399230957, 0.0541492886841297, 3.06900000572205, 16.0, 
"InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3", 51.0, 1.0, 11.0, 4.0, 2.28239989280701, 3.0, 0.0, 6.0, 7.0, 3.54999995231628, 6.0, 58.5063018798828, 5.20934963226318, 7.11299991607666, 27.0, 
"InChI=1S/C6H14S2/c1-5(2)7-8-6(3)4/h5-6H,1-4H3", 22.0, 0.0, 0.0, 8.0, 1.28559994697571, 3.0, 0.0, 0.0, 3.0, 1.89999997615814, 0.0, 45.9776000976562, 1.65276730060577, 2.87599992752075, 7.0, 
"InChI=1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h4H,2-3,5-8H2,1H3", 27.0, 0.0, 0.0, 11.0, -0.57940000295639, 6.0, 0.0, 5.0, 7.0, 2.23000001907349, 0.0, 38.6211013793945, 0.335704356431961, 3.02099990844727, 10.0, 
"InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H", 14.0, 0.0, 6.0, 2.0, 1.35199999809265, 0.0, 1.0, 9.0, 0.0, 1.78999996185303, 6.0, 25.9613990783691, 1.82790398597717, 2.04900002479553, 11.0, 
"InChI=1S/C5H12N2/c1-7-4-2-6-3-5-7/h6H,2-5H2,1H3", 19.0, 0.0, 0.0, 0.0, -0.258500009775162, 0.0, 1.0, 0.0, 0.0, 1.78999996185303, 0.0, 30.7434997558594, 0.0668222531676292, -0.532999992370605, 7.0, 
"InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3", 20.0, 0.0, 6.0, 3.0, 0.217800006270409, 0.0, 0.0, 7.0, 1.0, 2.23000001907349, 6.0, 14.2913999557495, 0.0474368408322334, 2.60599994659424, 9.0, 
"InChI=1S/C5H5BrN2/c6-4-1-2-5(7)8-3-4/h1-3H,(H2,7,8)", 17.0, 0.0, 0.0, 0.0, 0.120200000703335, 0.0, 2.0, 3.0, 0.0, 1.67999994754791, 0.0, 32.8685989379883, 0.0144480401650071, 1.33299994468689, 8.0, 
"InChI=1S/C11H16ClO2PS3/c1-3-13-15(16,14-4-2)18-9-17-11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3", 34.0, 1.0, 6.0, 11.0, 3.40440011024475, 2.0, 0.0, 6.0, 8.0, 1.89999997615814, 6.0, 63.0668983459473, 11.5899391174316, 5.39900016784668, 18.0, 
"InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H", 13.0, 0.0, 6.0, 0.0, 1.77260005474091, 0.0, 1.0, 7.0, 0.0, 1.67999994754791, 6.0, 19.4113998413086, 3.14211082458496, 2.12100005149841, 10.0, 
"InChI=1S/C7H8FN/c1-9-7-4-2-6(8)3-5-7/h2-5,9H,1H3", 17.0, 0.0, 6.0, 2.0, 0.16159999370575, 0.0, 1.0, 7.0, 1.0, 2.00999999046326, 6.0, 9.86919975280762, 0.0261145606637001, 2.11500000953674, 9.0, 
"InChI=1S/C9H21N/c1-4-7-10(8-5-2)9-6-3/h4-9H2,1-3H3", 31.0, 0.0, 0.0, 10.0, -0.66210001707077, 3.0, 0.0, 0.0, 6.0, 2.33999991416931, 0.0, 43.4654998779297, 0.438376396894455, 2.40599989891052, 9.0, 
"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3", 15.0, 0.0, 0.0, 7.0, -0.47299998998642, 5.0, 0.0, 1.0, 2.0, 1.78999996185303, 0.0, 26.0900001525879, 0.223728999495506, 0.231000006198883, 6.0, 
"InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3", 21.0, 1.0, 6.0, 3.0, 0.572899997234344, 3.0, 0.0, 6.0, 1.0, 2.45000004768372, 6.0, 14.2678003311157, 0.328214406967163, 5.46199989318848, 9.0, 
"InChI=1S/C4H6O/c1-2-3-4-5/h5H,4H2,1H3", 11.0, 0.0, 0.0, 5.0, 0.783699989318848, 4.0, 1.0, 2.0, 0.0, 1.78999996185303, 0.0, 21.3423004150391, 0.614185690879822, 0.368000000715256, 4.0, 
"InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3", 40.0, 1.0, 6.0, 9.0, -2.36260008811951, 9.0, 1.0, 7.0, 8.0, 3.0, 6.0, 33.7098999023438, 5.58187866210938, 6.91900014877319, 16.0, 
"InChI=1S/C10H6N2O5.Na.2H2O/c13-10-7-4-2-1-3-6(7)8(11(14)15)5-9(10)12(16)17;;;/h1-5,13H;;2*1H2/q;+1;;/p-1", 29.0, , 11.0, 3.0, , 0.0, 2.0, 17.0, 2.0, 1.46000003814697, 10.0, , , , 18.0, 
"InChI=1S/C4H6O/c1-3-4(2)5/h1,4-5H,2H3", 11.0, 0.0, 0.0, 5.0, 0.305500000715256, 4.0, 1.0, 2.0, 0.0, 1.78999996185303, 0.0, 19.6254005432129, 0.0933302491903305, 0.294999986886978, 4.0, 
"InChI=1S/C11H15NO/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H2,12,13)", 28.0, 0.0, 6.0, 3.0, 0.921400010585785, 0.0, 1.0, 9.0, 2.0, 2.45000004768372, 6.0, 26.5683002471924, 0.848977982997894, 3.94400000572205, 13.0, 
"InChI=1S/C8H18S/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3", 27.0, 0.0, 0.0, 9.0, -0.435600012540817, 4.0, 0.0, 0.0, 6.0, 2.23000001907349, 0.0, 40.6617012023926, 0.189747363328934, 3.88100004196167, 8.0, 
"InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3", 22.0, 0.0, 0.0, 7.0, -1.83899998664856, 6.0, 1.0, 0.0, 4.0, 2.00999999046326, 0.0, 26.4794006347656, 3.38192105293274, 1.92200005054474, 6.0, 
"InChI=1S/C5H4ClNO/c6-4-2-1-3-5(8)7-4/h1-3H,(H,7,8)", 12.0, 0.0, 6.0, 0.0, 0.0733999982476234, 0.0, 1.0, 7.0, 0.0, 1.67999994754791, 6.0, 8.66679954528809, 0.00538755999878049, 1.41799998283386, 8.0, 
"InChI=1S/C5H8N2O2/c1-5(2)3(8)6-4(9)7-5/h1-2H3,(H2,6,7,8,9)", 17.0, 0.0, 0.0, 0.0, 0.303099989891052, 0.0, 2.0, 6.0, 0.0, 1.57000005245209, 0.0, 30.521900177002, 0.0918696075677872, -0.11599999666214, 9.0, 
"InChI=1S/C7H10O2/c1-4-5-9-7(8)6(2)3/h4H,1-2,5H2,3H3", 19.0, 0.0, 0.0, 9.0, 1.78190004825592, 3.0, 0.0, 5.0, 4.0, 2.00999999046326, 0.0, 35.5802993774414, 3.17516756057739, 1.3289999961853, 8.0, 
"InChI=1S/C13H10O3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9,14H", 26.0, 1.0, 12.0, 3.0, -0.551400005817413, 0.0, 1.0, 16.0, 3.0, 2.55999994277954, 12.0, 8.85630035400391, 0.30404195189476, 4.57399988174438, 17.0, 
"InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)", 13.0, 0.0, 0.0, 6.0, 0.821900010108948, 2.0, 2.0, 4.0, 2.0, 1.46000003814697, 0.0, 19.8181991577148, 0.675519585609436, 0.920000016689301, 5.0, 
"InChI=1S/C12H23N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-11H2,1H3", 36.0, 1.0, 0.0, 13.0, -2.47119998931885, 12.0, 0.0, 1.0, 9.0, 2.67000007629395, 0.0, 42.8508987426758, 6.10682964324951, 5.40500020980835, 12.0, 
"InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3", 17.0, 0.0, 6.0, 2.0, -0.512099981307983, 0.0, 1.0, 8.0, 1.0, 2.00999999046326, 6.0, 9.88039970397949, 0.262246400117874, 1.38900005817413, 9.0, 
"InChI=1S/C14H26O4/c1-3-17-13(15)11-9-7-5-6-8-10-12-14(16)18-4-2/h3-12H2,1-2H3", 44.0, 1.0, 0.0, 18.0, -1.13520002365112, 10.0, 0.0, 3.0, 13.0, 2.55999994277954, 0.0, 59.1324005126953, 1.28867900371552, 3.76999998092651, 17.0, 
"InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2", 17.0, 0.0, 6.0, 2.0, -0.738300025463104, 0.0, 1.0, 6.0, 1.0, 2.11999988555908, 6.0, 8.93430042266846, 0.545086860656738, 2.34200000762939, 8.0, 
"InChI=1S/C2H3Cl2NO/c3-1(4)2(5)6/h1H,(H2,5,6)", 9.0, 0.0, 0.0, 6.0, 1.12339997291565, 2.0, 2.0, 3.0, 1.0, 1.24000000953674, 0.0, 23.8766002655029, 1.26202750205994, 0.976999998092651, 5.0, 
"InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+", 42.0, 0.0, 0.0, 16.0, 3.7014000415802, 12.0, 1.0, 2.0, 7.0, 3.0, 0.0, 73.6714019775391, 13.7003622055054, 4.28999996185303, 15.0, 
"InChI=1S/C9H17N/c1-2-3-4-5-6-7-8-9-10/h2-8H2,1H3", 27.0, 0.0, 0.0, 10.0, -1.60720002651215, 9.0, 0.0, 1.0, 6.0, 2.33999991416931, 0.0, 34.1161003112793, 2.58309173583984, 3.69799995422363, 9.0, 
"InChI=1S/C12H12N2/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12/h3-10H,1-2H2", 26.0, 0.0, 12.0, 2.0, 0.124799996614456, 2.0, 0.0, 6.0, 3.0, 2.55999994277954, 12.0, 9.73079967498779, 0.0155750401318073, 3.10599994659424, 15.0, 
"InChI=1S/C6H10Cl2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4H2/t5-,6?/m1/s1", 18.0, 0.0, 0.0, 0.0, 0.235799998044968, 0.0, 0.0, 0.0, 0.0, 1.89999997615814, 0.0, 29.6734008789062, 0.055601641535759, 2.71000003814697, 8.0, 
"InChI=1S/C7H16O/c1-5(2)7(8)6(3)4/h5-8H,1-4H3", 24.0, 0.0, 0.0, 8.0, 0.63510000705719, 5.0, 1.0, 0.0, 2.0, 2.11999988555908, 0.0, 34.4981002807617, 0.403352022171021, 1.69400000572205, 7.0, 
"InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1", 31.0, 0.0, 0.0, 2.0, 0.656300008296967, 0.0, 1.0, 0.0, 1.0, 2.45000004768372, 0.0, 44.9238014221191, 0.430729687213898, 3.21099996566772, 11.0, 
"InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2", 18.0, 0.0, 0.0, 0.0, -1.72800004482269, 0.0, 0.0, 0.0, 0.0, 2.11999988555908, 0.0, 17.4696006774902, 2.98598408699036, 3.41400003433228, 6.0, 
"InChI=1S/C8H18S/c1-7(2,3)9-8(4,5)6/h1-6H3", 27.0, 0.0, 0.0, 9.0, 2.65779995918274, 3.0, 0.0, 0.0, 2.0, 2.23000001907349, 0.0, 46.7944984436035, 7.0639009475708, 3.41100001335144, 8.0, 
"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3", 19.0, 0.0, 6.0, 2.0, -0.704500019550323, 0.0, 1.0, 10.0, 2.0, 2.00999999046326, 6.0, 16.1742992401123, 0.496320247650146, 1.03999996185303, 11.0, 
"InChI=1S/C16H27N/c1-2-3-4-5-6-7-8-9-10-15-11-13-16(17)14-12-15/h11-14H,2-10,17H2,1H3", 44.0, 1.0, 6.0, 10.0, -2.94020009040833, 10.0, 1.0, 7.0, 9.0, 3.10999989509583, 6.0, 38.2789993286133, 8.64477634429932, 7.4210000038147, 17.0, 
"InChI=1S/C7H5F4N/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3H,12H2", 17.0, 0.0, 6.0, 3.0, 0.827899992465973, 0.0, 1.0, 7.0, 1.0, 1.67999994754791, 6.0, 11.5291996002197, 0.685418426990509, 2.83899998664856, 12.0, 
"InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3", 34.0, 0.0, 0.0, 5.0, 1.57679998874664, 4.0, 0.0, 6.0, 2.0, 2.77999997138977, 0.0, 60.6614990234375, 2.48629832267761, 3.65000009536743, 14.0, 
"InChI=1S/C2Cl6/c3-1(4,5)2(6,7)8", 8.0, 0.0, 0.0, 8.0, 3.37639999389648, 2.0, 0.0, 0.0, 1.0, 1.01999998092651, 0.0, 41.8779983520508, 11.4000768661499, 3.88199996948242, 7.0, 
"InChI=1S/C6H12O3/c1-6(2)8-4-5(3-7)9-6/h5,7H,3-4H2,1-2H3", 21.0, 0.0, 0.0, 2.0, -0.673099994659424, 0.0, 1.0, 0.0, 1.0, 1.78999996185303, 0.0, 32.7230987548828, 0.453063607215881, -0.0379999987781048, 9.0, 
"InChI=1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H", 12.0, 0.0, 6.0, 0.0, 2.2328999042511, 0.0, 0.0, 6.0, 0.0, 1.78999996185303, 6.0, 16.8467998504639, 4.98584222793579, 3.08400011062622, 9.0, 
"InChI=1S/C5H12N2/c1-5-4-6-2-3-7-5/h5-7H,2-4H2,1H3", 19.0, 0.0, 0.0, 0.0, -0.80510002374649, 0.0, 2.0, 0.0, 0.0, 1.78999996185303, 0.0, 30.0331993103027, 0.648186028003693, -0.312000006437302, 7.0, 
"InChI=1S/C15H12Cl4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3", 33.0, 0.0, 12.0, 2.0, 2.97079992294312, 0.0, 2.0, 7.0, 2.0, 2.45000004768372, 12.0, 41.2163009643555, 8.82565307617188, 4.90100002288818, 22.0, 
"InChI=1S/C7H5F4N/c8-4-1-2-6(12)5(3-4)7(9,10)11/h1-3H,12H2", 17.0, 0.0, 6.0, 3.0, 0.827899992465973, 0.0, 1.0, 7.0, 1.0, 1.67999994754791, 6.0, 11.5291996002197, 0.685418426990509, 2.83899998664856, 12.0, 
"InChI=1S/C7H4F3NO3/c8-7(9,10)5-3-4(12)1-2-6(5)11(13)14/h1-3,12H", 18.0, 0.0, 6.0, 3.0, 0.591199994087219, 0.0, 1.0, 10.0, 2.0, 1.46000003814697, 6.0, 11.8850002288818, 0.349517434835434, 2.83400011062622, 14.0, 
"InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H", 11.0, 0.0, 6.0, 0.0, 0.0, 0.0, 0.0, 6.0, 0.0, 1.89999997615814, 6.0, 0.0, 0.0, 1.39999997615814, 6.0, 
"InChI=1S/C10H22S2/c1-3-7-11-9-5-6-10-12-8-4-2/h3-10H2,1-2H3", 34.0, 0.0, 0.0, 12.0, 0.178200006484985, 4.0, 0.0, 0.0, 9.0, 2.33999991416931, 0.0, 57.8796005249023, 0.0317552387714386, 4.42999982833862, 11.0, 
"InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H", 15.0, 0.0, 6.0, 3.0, -0.506900012493134, 0.0, 1.0, 10.0, 1.0, 1.67999994754791, 6.0, 5.45039987564087, 0.256947606801987, 2.57800006866455, 10.0, 
"InChI=1S/C5H8N4/c1-3-4(2)8-9-5(6)7-3/h1-2H3,(H2,6,7,9)", 21.0, 0.0, 0.0, 0.0, -0.888100028038025, 0.0, 4.0, 5.0, 0.0, 1.57000005245209, 0.0, 33.0928993225098, 0.78872162103653, 1.12999999523163, 9.0, 
"InChI=1S/C12H10O2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H", 24.0, 0.0, 12.0, 0.0, -0.614400029182434, 0.0, 1.0, 14.0, 2.0, 2.55999994277954, 12.0, 4.18370008468628, 0.377487361431122, 3.93199992179871, 15.0, 
"InChI=1S/C7H8N2O/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H2,9,10)", 18.0, 0.0, 6.0, 3.0, -0.831499993801117, 0.0, 3.0, 10.0, 1.0, 1.89999997615814, 6.0, 12.6984996795654, 0.691392242908478, 2.04900002479553, 10.0, 
"InChI=1S/C6H13NO2/c8-4-1-7-2-5-9-6-3-7/h8H,1-6H2", 22.0, 0.0, 0.0, 3.0, -0.531599998474121, 2.0, 1.0, 0.0, 2.0, 1.78999996185303, 0.0, 35.3549003601074, 0.282598555088043, -1.0460000038147, 9.0, 
"InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3", 15.0, 0.0, 6.0, 0.0, 0.642000019550323, 0.0, 0.0, 6.0, 0.0, 2.23000001907349, 6.0, 5.50209999084473, 0.412164002656937, 4.38500022888184, 7.0, 
"InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3", 19.0, 0.0, 6.0, 0.0, 0.82370001077652, 0.0, 1.0, 7.0, 0.0, 2.23000001907349, 6.0, 13.5687999725342, 0.678481698036194, 2.47900009155273, 9.0, 
"InChI=1S/C14H20O3/c1-3-4-5-6-9-17-13-8-7-12(11-15)10-14(13)16-2/h7-8,10-11H,3-6,9H2,1-2H3", 37.0, 0.0, 6.0, 7.0, -1.48740005493164, 6.0, 0.0, 10.0, 8.0, 2.67000007629395, 6.0, 37.4860992431641, 2.21235871315002, 4.04699993133545, 17.0, 
"InChI=1S/C8H7N/c1-7-4-2-3-5-8(7)6-9/h2-5H,1H3", 16.0, 0.0, 6.0, 2.0, 0.676699995994568, 0.0, 0.0, 8.0, 0.0, 2.23000001907349, 6.0, 11.7006998062134, 0.457922875881195, 3.09999990463257, 9.0, 
"InChI=1S/C16H22O4/c1-3-5-10-19-15(17)13-8-7-9-14(12-13)16(18)20-11-6-4-2/h7-9,12H,3-6,10-11H2,1-2H3", 42.0, 0.0, 6.0, 7.0, -1.20840001106262, 4.0, 0.0, 12.0, 10.0, 2.77999997138977, 6.0, 45.4515991210938, 1.46023058891296, 4.82299995422363, 20.0, 
"InChI=1S/C6H12O3/c1-3-8-4-5-9-6(2)7/h3-5H2,1-2H3", 21.0, 0.0, 0.0, 9.0, 0.140599995851517, 2.0, 0.0, 3.0, 5.0, 1.78999996185303, 0.0, 32.7500991821289, 0.0197683591395617, 0.474000006914139, 8.0, 
"InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2", 19.0, 0.0, 0.0, 0.0, -1.95070004463196, 0.0, 1.0, 0.0, 0.0, 2.00999999046326, 0.0, 20.5205001831055, 3.80523037910461, 1.3289999961853, 7.0, 
"InChI=1S/C8H6Cl2O2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,1H3", 18.0, 0.0, 6.0, 4.0, 1.49979996681213, 0.0, 0.0, 9.0, 2.0, 1.89999997615814, 6.0, 23.2196006774902, 2.24940013885498, 2.5460000038147, 12.0, 
"InChI=1S/C8H9NO2/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H2,9,10)", 20.0, 0.0, 6.0, 2.0, -0.133399993181229, 0.0, 2.0, 10.0, 2.0, 2.00999999046326, 6.0, 15.792200088501, 0.0177955608814955, 2.20600008964539, 11.0, 
"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2", 11.0, 0.0, 0.0, 4.0, -1.18700003623962, 2.0, 2.0, 0.0, 1.0, 1.46000003814697, 0.0, 16.2110996246338, 1.40896904468536, -1.27499997615814, 3.0, 
"InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3", 16.0, 0.0, 0.0, 6.0, 0.415300011634827, 4.0, 0.0, 2.0, 2.0, 1.89999997615814, 0.0, 25.1109008789062, 0.172474086284637, 1.66400003433228, 5.0, 
"InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3", 13.0, 0.0, 0.0, 4.0, -0.975000023841858, 3.0, 1.0, 0.0, 1.0, 1.67999994754791, 0.0, 17.7446002960205, 0.950625002384186, 0.215000003576279, 3.0, 
"InChI=1S/C6H2Cl4O/c7-2-1-3(11)5(9)6(10)4(2)8/h1,11H", 13.0, 0.0, 6.0, 0.0, 2.51690006256104, 0.0, 1.0, 7.0, 0.0, 1.57000005245209, 6.0, 25.0270004272461, 6.33478546142578, 2.21700000762939, 11.0, 
"InChI=1S/C8H7NO4/c1-13-8(10)6-2-4-7(5-3-6)9(11)12/h2-5H,1H3", 20.0, 0.0, 6.0, 4.0, -0.0353999994695187, 0.0, 0.0, 12.0, 3.0, 1.78999996185303, 6.0, 14.8741998672485, 0.00125315994955599, 2.2409999370575, 13.0, 
"InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3", 15.0, 0.0, 0.0, 5.0, 0.573300004005432, 3.0, 1.0, 0.0, 0.0, 1.78999996185303, 0.0, 22.0650997161865, 0.328672885894775, 0.800999999046326, 4.0, 
"InChI=1S/C7H6O2.Na/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);/q;+1/p-1", 15.0, 0.0, 6.0, 3.0, , 0.0, 0.0, 9.0, 1.0, 1.89999997615814, 6.0, , , 2.18499994277954, 9.0, 
"InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)", 29.0, 0.0, 6.0, 2.0, -1.12360000610352, 2.0, 2.0, 8.0, 2.0, 2.23000001907349, 6.0, 34.4664001464844, 1.26247692108154, 3.76099991798401, 18.0, 
"InChI=1S/C9H14O2/c1-2-9(10)11-8-6-4-3-5-7-8/h2,8H,1,3-7H2", 25.0, 0.0, 0.0, 5.0, -0.980700016021729, 3.0, 0.0, 5.0, 3.0, 2.23000001907349, 0.0, 34.3196983337402, 0.961772501468658, 2.36100006103516, 11.0, 
"InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H", 15.0, 0.0, 6.0, 2.0, -0.652700006961823, 0.0, 1.0, 9.0, 1.0, 2.00999999046326, 6.0, 8.85849952697754, 0.426017284393311, 2.12400007247925, 9.0, 
"InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3", 36.0, 0.0, 0.0, 15.0, 3.69370007514954, 2.0, 0.0, 4.0, 8.0, 1.78999996185303, 0.0, 76.9517974853516, 13.6434192657471, 4.50099992752075, 14.0, 
"InChI=1S/2C4H7Cl3O.H2O/c2*1-3(2,8)4(5,6)7;/h2*8H,1-2H3;1H2", 33.0, 0.0, 0.0, 8.0, 3.64400005340576, 3.0, 3.0, 0.0, 2.0, 1.35000002384186, 0.0, 74.5431976318359, 13.278736114502, 3.96099996566772, 14.0, 
"InChI=1S/C6H14S2/c1-3-5-7-8-6-4-2/h3-6H2,1-2H3", 22.0, 0.0, 0.0, 8.0, 0.731000006198883, 3.0, 0.0, 0.0, 5.0, 1.89999997615814, 0.0, 42.6319999694824, 0.534361004829407, 2.99799990653992, 7.0, 
"InChI=1S/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2", 12.0, 0.0, 0.0, 6.0, -0.307000011205673, 4.0, 2.0, 2.0, 0.0, 1.67999994754791, 0.0, 23.117000579834, 0.094249002635479, -0.879999995231628, 5.0, 
"InChI=1S/C6H12O/c1-3-5-6(7)4-2/h4,6-7H,2-3,5H2,1H3", 19.0, 0.0, 0.0, 7.0, -0.327899992465973, 6.0, 1.0, 2.0, 3.0, 2.00999999046326, 0.0, 27.831600189209, 0.107518412172794, 1.56900000572205, 6.0, 
"InChI=1S/C4H5NO/c1-4-2-6-3-5-4/h2-3H,1H3", 11.0, 0.0, 5.0, 0.0, 0.285400003194809, 0.0, 1.0, 0.0, 0.0, 1.67999994754791, 0.0, 7.3516001701355, 0.0814531594514847, 0.583999991416931, 6.0, 
"InChI=1S/C3H6Br2/c4-2-1-3-5/h1-3H2", 11.0, 0.0, 0.0, 5.0, 1.51279997825623, 3.0, 0.0, 0.0, 2.0, 1.57000005245209, 0.0, 29.534200668335, 2.28856372833252, 2.7739999294281, 4.0, 
"InChI=1S/C26H23F2NO4/c1-17(2)24(18-11-13-21(14-12-18)32-26(27)28)25(30)33-23(16-29)19-7-6-10-22(15-19)31-20-8-4-3-5-9-20/h3-15,17,23-24,26H,1-2H3/t23?,24-/m0/s1", 56.0, 1.0, 18.0, 10.0, 0.830699980258942, 4.0, 0.0, 13.0, 10.0, 3.54999995231628, 18.0, 42.6431999206543, 0.690062463283539, 7.95599985122681, 35.0, 
"InChI=1S/C7H6Cl2O2/c1-11-7-3-5(9)4(8)2-6(7)10/h2-3,10H,1H3", 17.0, 0.0, 6.0, 2.0, 0.976499974727631, 0.0, 1.0, 8.0, 1.0, 1.78999996185303, 6.0, 21.1116008758545, 0.95355224609375, 1.5809999704361, 11.0, 
"InChI=1S/C5H8O/c1-3-4-5(2)6/h1,5-6H,4H2,2H3", 14.0, 0.0, 0.0, 6.0, 0.367900013923645, 5.0, 1.0, 2.0, 1.0, 1.89999997615814, 0.0, 24.4908008575439, 0.135350406169891, 0.386999994516373, 5.0, 
"InChI=1S/C9H19NO/c1-4-10(5-2)8-6-7-9(3)11/h4-8H2,1-3H3", 30.0, 0.0, 0.0, 11.0, 0.223100006580353, 5.0, 0.0, 1.0, 6.0, 2.23000001907349, 0.0, 45.8223991394043, 0.0497736111283302, 1.07200002670288, 10.0, 
"InChI=1S/C6H14S/c1-3-5-7-6-4-2/h3-6H2,1-2H3", 21.0, 0.0, 0.0, 7.0, 0.140400007367134, 3.0, 0.0, 0.0, 4.0, 2.00999999046326, 0.0, 34.8385009765625, 0.0197121594101191, 2.74300003051758, 6.0, 
"InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)", 29.0, 0.0, 0.0, 11.0, -1.88170003890991, 9.0, 1.0, 3.0, 7.0, 2.23000001907349, 0.0, 35.1367988586426, 3.54079484939575, 3.58699989318848, 10.0, 
"InChI=1S/C6H4N2/c7-5-6-3-1-2-4-8-6/h1-4H", 12.0, 0.0, 6.0, 2.0, 0.0346999987959862, 0.0, 0.0, 8.0, 0.0, 1.89999997615814, 6.0, 6.19859981536865, 0.00120408996008337, 1.1360000371933, 8.0, 
"InChI=1S/C13H26O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h3-12H2,1-2H3", 40.0, 1.0, 0.0, 14.0, -2.75979995727539, 13.0, 0.0, 1.0, 10.0, 2.77999997138977, 0.0, 47.4226989746094, 7.61649608612061, 5.55900001525879, 13.0, 
"InChI=1S/C10H10O/c1-3-10(2,11)9-7-5-4-6-8-9/h1,4-8,11H,2H3", 21.0, 0.0, 6.0, 5.0, 0.459199994802475, 4.0, 1.0, 6.0, 1.0, 2.45000004768372, 6.0, 18.3642997741699, 0.210864633321762, 2.89000010490417, 11.0, 
"InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3", 27.0, 0.0, 0.0, 9.0, -2.12540006637573, 8.0, 1.0, 0.0, 6.0, 2.23000001907349, 0.0, 30.6450996398926, 4.51732492446899, 3.12700009346008, 8.0, 
"InChI=1S/C8H12N2/c9-7-5-3-1-2-4-6-8-10/h1-6H2", 22.0, 0.0, 0.0, 10.0, -1.01300001144409, 8.0, 0.0, 2.0, 5.0, 2.11999988555908, 0.0, 33.1419982910156, 1.02616894245148, 1.36600005626678, 9.0, 
"InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3", 65.0, 1.0, 0.0, 26.0, -2.03069996833801, 4.0, 0.0, 5.0, 21.0, 2.55999994277954, 0.0, 93.4414978027344, 4.12374258041382, 2.78999996185303, 25.0, 
"InChI=1S/C12H16/c1-5-10-6-8-11(9-7-10)12(2,3)4/h5-9H,1H2,2-4H3", 28.0, 1.0, 6.0, 3.0, 2.26370000839233, 2.0, 0.0, 8.0, 2.0, 2.77999997138977, 6.0, 29.2740001678467, 5.12433767318726, 6.96000003814697, 12.0, 
"InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14)", 31.0, 0.0, 6.0, 5.0, 0.996399998664856, 0.0, 1.0, 11.0, 2.0, 2.33999991416931, 6.0, 35.3858985900879, 0.992812931537628, 3.06699991226196, 17.0, 
"InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3", 40.0, 1.0, 6.0, 3.0, 3.29410004615784, 0.0, 1.0, 7.0, 2.0, 3.0, 6.0, 46.3203010559082, 10.851095199585, 5.95699977874756, 16.0, 
"InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H", 14.0, 0.0, 6.0, 0.0, -0.92059999704361, 0.0, 2.0, 8.0, 0.0, 1.89999997615814, 6.0, 5.12919998168945, 0.847504377365112, 1.29900002479553, 8.0, 
"InChI=1S/C9H21N/c1-2-3-4-5-6-7-8-9-10/h2-10H2,1H3", 31.0, 0.0, 0.0, 10.0, -2.70300006866455, 9.0, 1.0, 0.0, 7.0, 2.33999991416931, 0.0, 35.2141990661621, 7.30620908737183, 3.62899994850159, 9.0, 
"InChI=1S/C9H14N.HI/c1-10(2,3)9-7-5-4-6-8-9;/h4-8H,1-3H3;1H/q+1;/p-1", 25.0, 0.0, 6.0, 4.0, , 0.0, 0.0, 7.0, 1.0, 2.23000001907349, 6.0, , , 3.46499991416931, 10.0, 
"InChI=1S/C11H12O2/c1-9(2)11(12)13-8-10-6-4-3-5-7-10/h3-7H,1,8H2,2H3", 25.0, 0.0, 6.0, 7.0, 1.07439994812012, 3.0, 0.0, 6.0, 4.0, 2.45000004768372, 6.0, 25.4330997467041, 1.15433537960052, 3.62199997901917, 13.0, 
"InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3", 17.0, 0.0, 6.0, 2.0, 0.449600011110306, 0.0, 0.0, 8.0, 1.0, 2.23000001907349, 6.0, 11.7959995269775, 0.202140167355537, 3.40300011634827, 9.0, 
"InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2", 15.0, 0.0, 0.0, 5.0, -1.76460003852844, 3.0, 2.0, 0.0, 2.0, 1.57000005245209, 0.0, 20.7801990509033, 3.11381316184998, -0.984000027179718, 4.0, 
"InChI=1S/C8H18S2/c1-7(2,3)9-10-8(4,5)6/h1-6H3", 28.0, 0.0, 0.0, 10.0, 3.24839997291565, 3.0, 0.0, 0.0, 3.0, 2.11999988555908, 0.0, 54.5880012512207, 10.5521020889282, 3.66599988937378, 9.0, 
"InChI=1S/C5H4BrNO/c6-5-4(8)2-1-3-7-5/h1-3,8H", 12.0, 0.0, 6.0, 0.0, 0.284900009632111, 0.0, 1.0, 7.0, 0.0, 1.67999994754791, 6.0, 11.4834003448486, 0.0811680108308792, 1.25600004196167, 8.0, 
"InChI=1S/C8H14/c1-7(2)5-6-8(3)4/h5-6H,1-4H3", 22.0, 0.0, 0.0, 8.0, 3.11240005493164, 6.0, 0.0, 4.0, 1.0, 2.33999991416931, 0.0, 40.2053985595703, 9.68703365325928, 3.12800002098083, 7.0, 
"InChI=1S/C4H11NO/c1-2-5-3-4-6/h5-6H,2-4H2,1H3", 17.0, 0.0, 0.0, 6.0, -0.504800021648407, 2.0, 2.0, 0.0, 3.0, 1.67999994754791, 0.0, 25.2794990539551, 0.25482302904129, -0.462000012397766, 5.0, 
"InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)", 20.0, 0.0, 6.0, 4.0, -0.532000005245209, 0.0, 2.0, 10.0, 1.0, 2.00999999046326, 6.0, 16.4654006958008, 0.28302401304245, 1.66600000858307, 11.0, 
"InChI=1S/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H", 14.0, 0.0, 6.0, 2.0, 0.697700023651123, 0.0, 0.0, 9.0, 1.0, 1.67999994754791, 6.0, 8.50139999389648, 0.486785292625427, 2.77900004386902, 10.0, 
"InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3", 16.0, 0.0, 6.0, 0.0, 0.181700006127357, 0.0, 1.0, 7.0, 0.0, 2.11999988555908, 6.0, 8.06669998168945, 0.033014889806509, 2.15599989891052, 8.0, 
"InChI=1S/C2H3N/c1-2-3/h1H3", 6.0, 0.0, 0.0, 3.0, 0.044599998742342, 2.0, 0.0, 1.0, 0.0, 1.57000005245209, 0.0, 11.6230001449585, 0.00198915996588767, 0.0309999994933605, 2.0, 
"InChI=1S/C14H14NO4PS/c1-2-18-20(21,14-6-4-3-5-7-14)19-13-10-8-12(9-11-13)15(16)17/h3-11H,2H2,1H3", 35.0, 1.0, 12.0, 6.0, 0.766600012779236, 2.0, 0.0, 19.0, 6.0, 2.23000001907349, 12.0, 30.2910995483398, 0.58767557144165, 6.44199991226196, 22.0, 
"InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3", 12.0, 0.0, 0.0, 4.0, -0.685400009155273, 3.0, 1.0, 0.0, 1.0, 1.67999994754791, 0.0, 16.0870990753174, 0.469773173332214, 0.282000005245209, 3.0, 
"InChI=1S/C6HCl3N2O4/c7-2-1-3(8)6(11(14)15)4(9)5(2)10(12)13/h1H", 16.0, 0.0, 6.0, 3.0, 2.13969993591309, 0.0, 0.0, 12.0, 2.0, 1.12999999523163, 6.0, 22.6184005737305, 4.57831621170044, 2.85800004005432, 15.0, 
"InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3", 27.0, 0.0, 0.0, 9.0, -1.26059997081757, 7.0, 1.0, 0.0, 5.0, 2.23000001907349, 0.0, 35.0635986328125, 1.58911240100861, 2.85500001907349, 8.0, 
"InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3", 25.0, 0.0, 6.0, 3.0, 1.09590005874634, 0.0, 1.0, 7.0, 1.0, 2.45000004768372, 6.0, 21.6914005279541, 1.20099675655365, 4.05000019073486, 11.0, 
"InChI=1S/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H2", 16.0, 0.0, 0.0, 8.0, -0.437000006437302, 6.0, 0.0, 2.0, 3.0, 1.89999997615814, 0.0, 27.3187999725342, 0.190969005227089, 0.228000000119209, 7.0, 
"InChI=1S/C7H5ClO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H", 15.0, 0.0, 6.0, 2.0, 0.0916000008583069, 0.0, 1.0, 9.0, 1.0, 1.89999997615814, 6.0, 14.474100112915, 0.00839055981487036, 2.0090000629425, 10.0, 
"InChI=1S/C8H6Br4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4,7-8H", 18.0, 1.0, 6.0, 3.0, 3.24519991874695, 0.0, 0.0, 6.0, 2.0, 1.89999997615814, 6.0, 42.030200958252, 10.5313234329224, 6.31400012969971, 12.0, 
"InChI=1S/C8H18O/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3", 27.0, 0.0, 0.0, 9.0, -1.18029999732971, 4.0, 0.0, 0.0, 6.0, 2.23000001907349, 0.0, 34.4873008728027, 1.39310812950134, 2.72000002861023, 8.0, 
"InChI=1S/C10H14O/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-9H,1-5H2", 25.0, 0.0, 0.0, 0.0, -0.853399991989136, 0.0, 0.0, 2.0, 0.0, 2.45000004768372, 0.0, 42.521800994873, 0.728291571140289, 1.84200000762939, 13.0, 
"InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3", 22.0, 0.0, 0.0, 8.0, -0.0700000002980232, 5.0, 2.0, 0.0, 2.0, 1.89999997615814, 0.0, 32.6455993652344, 0.00490000005811453, 0.486999988555908, 7.0, 
"InChI=1S/C8H5Cl3O/c1-4(12)5-2-3-6(9)8(11)7(5)10/h2-3H,1H3", 17.0, 0.0, 6.0, 3.0, 1.97899997234344, 2.0, 0.0, 8.0, 1.0, 1.89999997615814, 6.0, 27.6172008514404, 3.91644096374512, 2.58599996566772, 12.0, 
"InChI=1S/C7H7NO2.ClH/c9-7(10)6-8-4-2-1-3-5-8;/h1-5H,6H2;1H", 20.0, 0.0, 6.0, 4.0, -2.56329989433289, 2.0, 1.0, 3.0, 2.0, 1.78999996185303, 0.0, 9.50349998474121, 6.57050704956055, 0.781000018119812, 10.0, 
"InChI=1S/C13H11NO2/c15-12-9-5-4-8-11(12)13(16)14-10-6-2-1-3-7-10/h1-9,15H,(H,14,16)", 27.0, 0.0, 12.0, 3.0, -0.541899979114532, 0.0, 2.0, 16.0, 2.0, 2.55999994277954, 12.0, 11.0410003662109, 0.293655604124069, 4.63000011444092, 17.0, 
"InChI=1S/C12H8ClNO3/c13-9-5-7-10(8-6-9)17-12-4-2-1-3-11(12)14(15)16/h1-8H", 25.0, 0.0, 12.0, 2.0, 0.543600022792816, 0.0, 0.0, 16.0, 3.0, 2.23000001907349, 12.0, 10.1204996109009, 0.295500963926315, 4.66699981689453, 18.0, 
"InChI=1S/C17H18O2/c1-17(2,3)14-7-9-15(10-8-14)19-16-6-4-5-13(11-16)12-18/h4-12H,1-3H3", 37.0, 1.0, 12.0, 3.0, 1.20969998836517, 0.0, 0.0, 15.0, 4.0, 3.10999989509583, 12.0, 27.0398006439209, 1.46337413787842, 6.55200004577637, 20.0, 
"InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3", 19.0, 0.0, 6.0, 2.0, -0.153400003910065, 2.0, 1.0, 7.0, 1.0, 2.23000001907349, 6.0, 12.9151000976562, 0.0235315598547459, 2.93600010871887, 9.0, 
"InChI=1S/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3-5H2,1-2H3", 22.0, 0.0, 0.0, 0.0, 0.49099999666214, 0.0, 0.0, 2.0, 0.0, 2.11999988555908, 0.0, 37.964298248291, 0.24108099937439, 0.573000013828278, 10.0, 
"InChI=1S/C7H11ClO4/c1-3-11-6(9)5(8)7(10)12-4-2/h5H,3-4H2,1-2H3", 23.0, 0.0, 0.0, 12.0, 1.11039996147156, 3.0, 0.0, 3.0, 6.0, 1.67999994754791, 0.0, 41.502799987793, 1.23298811912537, 1.38699996471405, 11.0, 
"InChI=1S/C7H13N3O3S/c1-8-7(12)13-9-5(14-4)6(11)10(2)3/h1-4H3,(H,8,12)", 27.0, 0.0, 0.0, 14.0, 0.532599985599518, 2.0, 1.0, 9.0, 5.0, 1.46000003814697, 0.0, 53.7678985595703, 0.283662766218185, 0.953999996185303, 13.0, 
"InChI=1S/C13H10ClNO/c14-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)15/h1-8H,15H2", 26.0, 0.0, 12.0, 1.0, -0.269400000572205, 0.0, 1.0, 15.0, 2.0, 2.55999994277954, 12.0, 15.1836996078491, 0.0725763589143753, 4.11700010299683, 17.0, 
"InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2", 8.0, 0.0, 0.0, 4.0, 0.408399999141693, 3.0, 0.0, 4.0, 1.0, 1.67999994754791, 0.0, 16.3659992218018, 0.166790559887886, 0.293000012636185, 3.0, 
"InChI=1S/C2H8N2/c3-1-2-4/h1-4H2", 12.0, 0.0, 0.0, 4.0, -1.47660005092621, 2.0, 2.0, 0.0, 1.0, 1.46000003814697, 0.0, 17.8686008453369, 2.18034744262695, -1.34200000762939, 3.0, 
"InChI=1S/C8H12N2O2S/c1-3-9-6(11)5-7(12)10(4-2)8(9)13/h3-5H2,1-2H3", 25.0, 0.0, 0.0, 2.0, 0.764599978923798, 2.0, 0.0, 8.0, 2.0, 1.78999996185303, 0.0, 52.3466987609863, 0.584613144397736, -0.247999995946884, 13.0, 
"InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3", 14.0, 0.0, 6.0, 0.0, 0.642000019550323, 0.0, 0.0, 6.0, 0.0, 2.00999999046326, 6.0, 5.50209999084473, 0.412164002656937, 1.51199996471405, 7.0, 
"InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2", 14.0, 0.0, 0.0, 0.0, -0.261799991130829, 0.0, 0.0, 0.0, 0.0, 1.67999994754791, 0.0, 22.0869998931885, 0.0685392394661903, -0.379999995231628, 6.0, 
"InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H", 14.0, 0.0, 6.0, 3.0, -0.0465999990701675, 0.0, 0.0, 9.0, 1.0, 1.78999996185303, 6.0, 2.88579988479614, 0.00217155995778739, 2.89400005340576, 9.0, 
"InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2", 9.0, 0.0, 0.0, 4.0, 0.307200014591217, 2.0, 1.0, 0.0, 1.0, 1.46000003814697, 0.0, 17.6046009063721, 0.0943718403577805, 0.266000002622604, 3.0, 
"InChI=1S/C3H6Br2O/c4-1-3(5)2-6/h3,6H,1-2H2", 12.0, 0.0, 0.0, 6.0, 1.29009997844696, 3.0, 1.0, 0.0, 2.0, 1.46000003814697, 0.0, 32.5850982666016, 1.6643580198288, 1.5809999704361, 5.0, 
"InChI=1S/C6H4Cl2O2/c7-3-1-5(9)6(10)2-4(3)8/h1-2,9-10H", 14.0, 0.0, 6.0, 0.0, 0.568000018596649, 0.0, 2.0, 8.0, 0.0, 1.67999994754791, 6.0, 16.3603992462158, 0.322623997926712, 1.49100005626678, 10.0, 
"InChI=1S/C6H3I3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H", 13.0, 0.0, 6.0, 0.0, 3.79999995231628, 0.0, 1.0, 7.0, 0.0, 1.67999994754791, 6.0, 44.4031982421875, 14.4399995803833, 3.73499989509583, 10.0, 
"InChI=1S/C9H19NO/c1-3-5-7-10(9-11)8-6-4-2/h9H,3-8H2,1-2H3", 30.0, 0.0, 0.0, 11.0, -1.72990000247955, 4.0, 0.0, 3.0, 7.0, 2.23000001907349, 0.0, 41.6621017456055, 2.99255394935608, 2.31599998474121, 10.0, 
"InChI=1S/C12H9NO/c14-12(10-4-2-1-3-5-10)11-6-8-13-9-7-11/h1-9H", 23.0, 0.0, 12.0, 2.0, -0.263799995183945, 0.0, 0.0, 14.0, 2.0, 2.55999994277954, 12.0, 5.34600019454956, 0.0695904418826103, 3.64800000190735, 15.0, 
"InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/t15-,16+,18-,19+,20+/m0/s1", 52.0, 1.0, 0.0, 2.0, 1.96809995174408, 2.0, 1.0, 3.0, 2.0, 3.44000005722046, 0.0, 89.8181991577148, 3.8734176158905, 6.31599998474121, 24.0, 
"InChI=1S/C6H2Cl4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H", 14.0, 0.0, 6.0, 0.0, 2.05660009384155, 0.0, 2.0, 8.0, 0.0, 1.46000003814697, 6.0, 27.5916004180908, 4.22960376739502, 1.68299996852875, 12.0, 
"InChI=1S/C14H9Cl5O/c15-11-5-1-9(2-6-11)13(20,14(17,18)19)10-3-7-12(16)8-4-10/h1-8,20H", 29.0, 1.0, 12.0, 6.0, 2.43160009384155, 2.0, 1.0, 6.0, 3.0, 2.33999991416931, 12.0, 37.0377998352051, 5.91267871856689, 6.1100001335144, 21.0, 
"InChI=1S/C7H17N/c1-2-3-4-5-6-7-8/h2-8H2,1H3", 25.0, 0.0, 0.0, 8.0, -2.12700009346008, 7.0, 1.0, 0.0, 5.0, 2.11999988555908, 0.0, 29.3910007476807, 4.52412891387939, 2.4909999370575, 7.0, 
"InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3", 22.0, 0.0, 6.0, 2.0, -0.765999972820282, 0.0, 1.0, 10.0, 2.0, 2.11999988555908, 6.0, 20.6508007049561, 0.586755990982056, 1.32000005245209, 12.0, 
"InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3", 16.0, 0.0, 0.0, 6.0, -0.682299971580505, 5.0, 0.0, 1.0, 3.0, 1.89999997615814, 0.0, 22.5650005340576, 0.465533286333084, 1.72500002384186, 5.0, 
"InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1+", 9.0, 0.0, 0.0, 5.0, 1.51820003986359, 3.0, 0.0, 2.0, 1.0, 1.57000005245209, 0.0, 25.2765998840332, 2.30493116378784, 2.09899997711182, 4.0, 
"InChI=1S/C7H15Br/c1-2-3-4-5-6-7-8/h2-7H2,1H3", 23.0, 0.0, 0.0, 8.0, -0.488299995660782, 7.0, 0.0, 0.0, 5.0, 2.11999988555908, 0.0, 33.7680015563965, 0.23843689262867, 4.36999988555908, 7.0, 
"InChI=1S/C10H23N/c1-2-3-4-5-6-7-8-9-10-11/h2-11H2,1H3", 34.0, 0.0, 0.0, 11.0, -2.9909999370575, 10.0, 1.0, 0.0, 8.0, 2.45000004768372, 0.0, 38.1258010864258, 8.94608116149902, 4.19799995422363, 10.0, 
"InChI=1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H", 12.0, 0.0, 6.0, 0.0, 1.48860001564026, 0.0, 0.0, 6.0, 0.0, 1.89999997615814, 6.0, 11.2312002182007, 2.21592998504639, 2.98799991607666, 8.0, 
"InChI=1S/C3H9NO/c1-5-3-2-4/h2-4H2,1H3", 14.0, 0.0, 0.0, 5.0, -0.778500020503998, 2.0, 1.0, 0.0, 2.0, 1.57000005245209, 0.0, 20.9622993469238, 0.606062233448029, -0.755999982357025, 4.0, 
"InChI=1S/C8H16O/c1-7(2)5-6-8(3,4)9-7/h5-6H2,1-4H3", 25.0, 0.0, 0.0, 0.0, 1.54530000686646, 0.0, 0.0, 0.0, 0.0, 2.23000001907349, 0.0, 38.0587005615234, 2.38795208930969, 2.27999997138977, 9.0, 
"InChI=1S/C5H8O3/c1-2-5(7)8-4-3-6/h2,6H,1,3-4H2", 16.0, 0.0, 0.0, 8.0, 0.0725999996066093, 3.0, 1.0, 5.0, 4.0, 1.67999994754791, 0.0, 28.3528003692627, 0.00527076004073024, -0.175999999046326, 7.0, 
"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2", 16.0, 0.0, 6.0, 2.0, -0.796500027179718, 0.0, 1.0, 10.0, 1.0, 1.67999994754791, 6.0, 7.10790014266968, 0.634412229061127, 1.65299999713898, 10.0, 
"InChI=1S/C7H6O3/c8-4-5-1-2-6(9)3-7(5)10/h1-4,9-10H", 16.0, 0.0, 6.0, 2.0, -1.11300003528595, 0.0, 2.0, 10.0, 1.0, 1.89999997615814, 6.0, 11.4231004714966, 1.23876905441284, 0.949999988079071, 10.0, 
"InChI=1S/C14H23NO4/c1-16-7-5-6-15-10-11-8-12(17-2)14(19-4)13(9-11)18-3/h8-9,15H,5-7,10H2,1-4H3", 42.0, 0.0, 6.0, 7.0, -0.880800008773804, 3.0, 1.0, 9.0, 9.0, 2.45000004768372, 6.0, 49.611400604248, 0.77580863237381, 0.935000002384186, 19.0, 
"InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3", 18.0, 0.0, 6.0, 2.0, 0.30689999461174, 2.0, 0.0, 6.0, 1.0, 2.33999991416931, 6.0, 10.3505001068115, 0.0941876098513603, 4.9539999961853, 8.0, 
"InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3", 18.0, 0.0, 6.0, 0.0, 1.28400003910065, 0.0, 0.0, 6.0, 0.0, 2.33999991416931, 6.0, 11.0041999816895, 1.64865601062775, 4.70800018310547, 8.0, 
"InChI=1S/C13H8Cl2O2/c14-12-5-4-11(7-13(12)15)17-10-3-1-2-9(6-10)8-16/h1-8H", 25.0, 0.0, 12.0, 2.0, 1.14209997653961, 0.0, 0.0, 15.0, 3.0, 2.45000004768372, 12.0, 19.1441993713379, 1.30439245700836, 4.52699995040894, 18.0, 
"InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3", 52.0, 1.0, 18.0, 10.0, 0.804899990558624, 4.0, 0.0, 13.0, 8.0, 3.66000008583069, 18.0, 40.937198638916, 0.647863984107971, 7.78200006484985, 32.0, 
"InChI=1S/C8H8O4/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,9-10H,1H3", 20.0, 0.0, 6.0, 4.0, -0.90939998626709, 0.0, 2.0, 11.0, 2.0, 1.89999997615814, 6.0, 17.1175994873047, 0.827008366584778, 0.85699999332428, 12.0, 
"InChI=1S/C9H18O/c1-3-4-5-6-7-8-9(2)10/h3-8H2,1-2H3", 28.0, 0.0, 0.0, 10.0, -1.60780000686646, 9.0, 0.0, 1.0, 6.0, 2.33999991416931, 0.0, 35.7762985229492, 2.58502078056335, 3.28299999237061, 9.0, 
"InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-9)8(7)10/h2-5,10H,1H3", 19.0, 0.0, 6.0, 2.0, -0.704500019550323, 0.0, 1.0, 10.0, 2.0, 2.00999999046326, 6.0, 16.1742992401123, 0.496320247650146, 1.46899998188019, 11.0, 
"InChI=1S/C8H14O3/c1-4-10-5-6-11-8(9)7(2)3/h2,4-6H2,1,3H3", 25.0, 0.0, 0.0, 11.0, 1.28460001945496, 3.0, 0.0, 5.0, 6.0, 2.00999999046326, 0.0, 41.7549018859863, 1.65019714832306, 0.947000026702881, 10.0, 
"InChI=1S/C10H22N2/c1-9(2,11)8-4-6-10(3,12)7-5-8/h8H,4-7,11-12H2,1-3H3", 34.0, 0.0, 0.0, 3.0, -0.0348000004887581, 0.0, 2.0, 0.0, 1.0, 2.33999991416931, 0.0, 50.8577003479004, 0.00121103995479643, 1.442999958992, 12.0, 
"InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2", 14.0, 0.0, 6.0, 0.0, 0.138899996876717, 0.0, 1.0, 7.0, 0.0, 1.89999997615814, 6.0, 12.8212003707886, 0.0192932095378637, 2.20000004768372, 8.0, 
"InChI=1S/C8H6ClN/c1-6-3-2-4-8(9)7(6)5-10/h2-4H,1H3", 16.0, 0.0, 6.0, 2.0, 1.4210000038147, 0.0, 0.0, 8.0, 0.0, 2.11999988555908, 6.0, 17.3162994384766, 2.01924109458923, 2.7739999294281, 10.0, 
"InChI=1S/C13H13NO/c14-12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11/h1-9H,10,14H2", 28.0, 0.0, 12.0, 2.0, -0.892400026321411, 0.0, 1.0, 8.0, 3.0, 2.67000007629395, 12.0, 10.5534000396729, 0.796377778053284, 4.23000001907349, 16.0, 
"InChI=1S/C4H6N2/c1-4-5-2-3-6-4/h2-3H,1H3,(H,5,6)", 11.0, 0.0, 5.0, 0.0, 0.0513000003993511, 0.0, 2.0, 0.0, 0.0, 1.67999994754791, 0.0, 5.89870023727417, 0.00263168988749385, 0.535000026226044, 6.0, 
"InChI=1S/C6H12ClN.ClH/c7-3-6-8-4-1-2-5-8;/h1-6H2;1H", 22.0, 0.0, 0.0, 3.0, 0.227899998426437, 2.0, 0.0, 0.0, 2.0, 1.78999996185303, 0.0, 33.1856002807617, 0.0519384108483791, 1.84599995613098, 8.0, 
"InChI=1S/C9H13N/c1-3-10-9-6-4-5-8(2)7-9/h4-7,10H,3H2,1-2H3", 23.0, 0.0, 6.0, 3.0, 0.574299991130829, 2.0, 1.0, 7.0, 2.0, 2.33999991416931, 6.0, 18.7926006317139, 0.329820483922958, 3.11299991607666, 10.0, 
"InChI=1S/C8H19N/c1-7(2,3)6-8(4,5)9/h6,9H2,1-5H3", 28.0, 0.0, 0.0, 9.0, 1.72160005569458, 5.0, 1.0, 0.0, 2.0, 2.23000001907349, 0.0, 41.8714981079102, 2.96390652656555, 2.77500009536743, 8.0, 
"InChI=1S/C2H5NO/c1-2-3-4/h2,4H,1H3", 9.0, 0.0, 0.0, 4.0, -0.140599995851517, 2.0, 1.0, 3.0, 0.0, 1.46000003814697, 0.0, 15.2531995773315, 0.0197683591395617, 0.577000021934509, 3.0, 
"InChI=1S/C3H6O2.Na/c1-2-3(4)5;/h2H2,1H3,(H,4,5);/q;+1/p-1", 11.0, 0.0, 0.0, 5.0, , 3.0, 0.0, 3.0, 1.0, 1.46000003814697, 0.0, , , -0.30799999833107, 4.0, 
"InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m0/s1", 29.0, 0.0, 0.0, 0.0, 0.943199992179871, 0.0, 1.0, 0.0, 0.0, 2.45000004768372, 0.0, 44.2816009521484, 0.889626264572144, 2.73399996757507, 12.0, 
"InChI=1S/C6H11NO/c8-7-6-4-2-1-3-5-6/h8H,1-5H2", 19.0, 0.0, 0.0, 2.0, -1.01629996299744, 0.0, 1.0, 3.0, 0.0, 1.89999997615814, 0.0, 26.7140998840332, 1.03286564350128, 1.16299998760223, 8.0, 
"InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3", 21.0, 1.0, 6.0, 0.0, 1.92599999904633, 0.0, 0.0, 6.0, 0.0, 2.45000004768372, 6.0, 16.5062999725342, 3.70947599411011, 5.0310001373291, 9.0, 
"InChI=1S/C7H12O/c1-3-5-6-7(8)4-2/h2,7-8H,3,5-6H2,1H3", 20.0, 0.0, 0.0, 8.0, -0.558499991893768, 7.0, 1.0, 2.0, 3.0, 2.11999988555908, 0.0, 28.360200881958, 0.311922252178192, 1.79100000858307, 7.0, 
"InChI=1S/C7H12O2/c1-5(2)7(8)9-6(3)4/h6H,1H2,2-4H3", 21.0, 0.0, 0.0, 9.0, 1.11500000953674, 3.0, 0.0, 5.0, 3.0, 2.00999999046326, 0.0, 35.9161987304688, 1.24322497844696, 1.59700000286102, 8.0, 
"InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3", 17.0, 0.0, 0.0, 7.0, -0.306300014257431, 3.0, 0.0, 3.0, 3.0, 1.78999996185303, 0.0, 25.2385997772217, 0.0938196927309036, 1.02199995517731, 6.0, 
"InChI=1S/C5H13N/c1-4(2)5(3)6/h4-5H,6H2,1-3H3", 19.0, 0.0, 0.0, 6.0, -0.176100000739098, 4.0, 1.0, 0.0, 1.0, 1.89999997615814, 0.0, 27.7865009307861, 0.0310112107545137, 0.972000002861023, 5.0,