diff options
Diffstat (limited to '5x_cv/csv/smiles/FHM_constitutional.csv.~1~')
| -rw-r--r-- | 5x_cv/csv/smiles/FHM_constitutional.csv.~1~ | 580 |
1 files changed, 0 insertions, 580 deletions
diff --git a/5x_cv/csv/smiles/FHM_constitutional.csv.~1~ b/5x_cv/csv/smiles/FHM_constitutional.csv.~1~ deleted file mode 100644 index 2c30491..0000000 --- a/5x_cv/csv/smiles/FHM_constitutional.csv.~1~ +++ /dev/null @@ -1,580 +0,0 @@ -SMILES,nAtomLAC,nAromBond,nAtomLC,nB,LipinskiFailures,LipinksiFailures,ALogP,nRotB,MLogP,ALogp2,nAtomP,XLogP,naAromAtom,AMR,nHBDon,nAtom -COC(=O)c1ccc(C(=O)OC)c(c1)N(=O)=O, 0.0, 6.0, 4.0, 17.0, 0.0, , -0.0241999998688698, 5.0, 1.78999996185303, 0.000585640023928136, 15.0, 1.79900002479553, 6.0, 26.8626003265381, 0.0, 26.0 -CCN(CC)C(=O)c1cccc(C)c1, 2.0, 6.0, 7.0, 14.0, 0.0, , 0.712599992752075, 4.0, 2.55999994277954, 0.507798731327057, 9.0, 3.76699995994568, 6.0, 32.9245986938477, 0.0, 31.0 -Oc1ccc(Cl)cn1, 0.0, 6.0, 0.0, 8.0, 0.0, , 0.284000009298325, 0.0, 1.67999994754791, 0.080655999481678, 7.0, 1.03299999237061, 6.0, 8.18019962310791, 1.0, 12.0 -ClCc1ccc(CCl)cc1, 0.0, 6.0, 2.0, 10.0, 0.0, , 1.51180005073547, 2.0, 2.11999988555908, 2.28553915023804, 6.0, 3.7039999961853, 6.0, 20.6555995941162, 0.0, 18.0 -C=CCNc1ccccc1, 3.0, 6.0, 4.0, 10.0, 0.0, , 0.298700004816055, 3.0, 2.33999991416931, 0.0892216935753822, 7.0, 2.98200011253357, 6.0, 18.1594009399414, 1.0, 21.0 -Cc1ccc(O)cc1, 0.0, 6.0, 0.0, 8.0, 0.0, , 0.181700006127357, 0.0, 2.11999988555908, 0.033014889806509, 7.0, 2.36700010299683, 6.0, 8.06669998168945, 1.0, 16.0 -CCCCCCCCCCO, 10.0, 0.0, 11.0, 10.0, 0.0, , -2.7014000415802, 8.0, 2.45000004768372, 7.29756212234497, 0.0, 4.2649998664856, 0.0, 36.4682998657227, 1.0, 33.0 -Nc1ccc(O)c(c1)N(=O)=O, 0.0, 6.0, 2.0, 11.0, 0.0, , -1.25680005550385, 1.0, 1.57000005245209, 1.57954621315002, 11.0, 1.54799997806549, 6.0, 9.67249965667725, 2.0, 17.0 -Nc1cccc(c1)C(=O)C, 0.0, 6.0, 2.0, 10.0, 0.0, , -1.00380003452301, 1.0, 2.11999988555908, 1.00761449337006, 9.0, 1.26800000667572, 6.0, 14.9925003051758, 1.0, 19.0 -CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC, 4.0, 0.0, 19.0, 18.0, 1.0, , 1.96410000324249, 11.0, 1.57000005245209, 3.85768890380859, 4.0, 2.00699996948242, 0.0, 77.2726974487305, 0.0, 38.0 -Brc1[nH]c(Br)c(Br)n1, 0.0, 5.0, 0.0, 8.0, 0.0, , 1.99380004405975, 0.0, 1.24000000953674, 3.97523832321167, 0.0, 2.49499988555908, 0.0, 26.6382007598877, 2.0, 8.0 -CCCCCCCCCCC(=O)C, 12.0, 0.0, 13.0, 12.0, 0.0, , -2.47180008888245, 9.0, 2.67000007629395, 6.10979509353638, 1.0, 4.98999977111816, 0.0, 44.511100769043, 0.0, 37.0 -CC(N)Cc1ccccc1.CC(N)Cc1ccccc1.OS(=O)(=O)O, 3.0, 12.0, 5.0, 24.0, 1.0, , -2.03099989891052, 4.0, 2.67000007629395, 4.12496089935303, 6.0, 5.40000009536743, 12.0, 49.9654006958008, 4.0, 53.0 -CCCCO, 4.0, 0.0, 5.0, 4.0, 0.0, , -0.973399996757507, 2.0, 1.78999996185303, 0.947507560253143, 0.0, 0.851000010967255, 0.0, 18.9986991882324, 1.0, 15.0 -C=C[C@@](C)(O)CC[C@H]1C(=C)CCC2C(C)(C)CCC[C@]12C, 5.0, 0.0, 7.0, 22.0, 1.0, , 2.50430011749268, 4.0, 3.54999995231628, 6.27151870727539, 2.0, 7.24399995803833, 0.0, 89.8442993164062, 1.0, 55.0 -CCCCCCOC(=O)C, 6.0, 0.0, 10.0, 9.0, 0.0, , -1.17030000686646, 6.0, 2.11999988555908, 1.36960208415985, 3.0, 2.72900009155273, 0.0, 33.9734001159668, 0.0, 26.0 -CCCC=O, 4.0, 0.0, 5.0, 4.0, 0.0, , -0.394300013780594, 2.0, 1.78999996185303, 0.155472487211227, 1.0, 1.15600001811981, 0.0, 19.6534004211426, 0.0, 13.0 -Clc1cc(Cl)c(Cl)c(Cc2c(O)c(Cl)cc(Cl)c2Cl)c1O, 0.0, 12.0, 0.0, 22.0, 0.0, , 4.00139999389648, 2.0, 2.00999999046326, 16.0112018585205, 7.0, 3.76799988746643, 12.0, 43.4238014221191, 2.0, 27.0 -O=Cc1cccc(c1)C(F)(F)F, 0.0, 6.0, 3.0, 12.0, 0.0, , 0.905700027942657, 2.0, 1.89999997615814, 0.820292472839355, 8.0, 3.7720000743866, 6.0, 12.7285003662109, 0.0, 17.0 -O=C1C[C@@H]2OCC=C3CN4CCC56[C@@H]4C[C@@H]3C2[C@@H]6N1c1ccccc51.O=C1C[C@@H]2OCC=C3CN4CCC56[C@@H]4C[C@@H]3C2[C@@H]6N1c1ccccc51.OS(=O)(=O)O, 0.0, 12.0, 5.0, 66.0, 1.0, , -2.2260000705719, 0.0, 4.65000009536743, 4.95507621765137, 9.0, 1.69799995422363, 12.0, 148.869995117188, 2.0, 101.0 -Fc1ccc(cc1)Oc1ccc(F)cc1, 0.0, 12.0, 0.0, 16.0, 0.0, , 0.805299997329712, 2.0, 2.45000004768372, 0.648508071899414, 13.0, 4.60200023651123, 12.0, 3.36409997940063, 0.0, 23.0 -CCOC(=O)c1cccc(N)c1.CS(=O)(=O)O, 2.0, 6.0, 5.0, 16.0, , , -0.927500009536743, 3.0, 1.78999996185303, 0.860256254673004, 10.0, , 6.0, 37.1203994750977, 2.0, 32.0 -c1cc2cccc3CCc(c1)c23, 0.0, 11.0, 0.0, 14.0, 1.0, , 0.124799996614456, 0.0, 2.77999997138977, 0.0155750401318073, 10.0, 6.24399995803833, 10.0, 9.73079967498779, 0.0, 22.0 -c1ccc2ccoc2c1, 0.0, 10.0, 0.0, 10.0, 0.0, , -0.154100000858307, 0.0, 2.23000001907349, 0.0237468108534813, 7.0, 2.64599990844727, 6.0, 1.61909997463226, 0.0, 15.0 -CCCCCCCCN, 8.0, 0.0, 9.0, 8.0, 0.0, , -2.41499996185303, 6.0, 2.23000001907349, 5.83222484588623, 0.0, 3.05999994277954, 0.0, 32.3026008605957, 1.0, 28.0 -CS(=O)C, 0.0, 0.0, 4.0, 3.0, 0.0, , -0.316599994897842, 0.0, 1.46000003814697, 0.100235559046268, 1.0, -0.717999994754791, 0.0, 20.5585994720459, 0.0, 10.0 -O=Cc1cc(O)ccc1N(=O)=O, 0.0, 6.0, 2.0, 12.0, 0.0, , -0.699299991130829, 2.0, 1.67999994754791, 0.489020496606827, 12.0, 1.37100005149841, 6.0, 11.7442998886108, 1.0, 17.0 -Nc1ccccc1, 0.0, 6.0, 0.0, 7.0, 0.0, , -0.749899983406067, 0.0, 2.00999999046326, 0.562350034713745, 7.0, 1.97699999809265, 6.0, 4.22209978103638, 1.0, 14.0 -C1CC2C=CC1C2, 0.0, 0.0, 0.0, 8.0, 0.0, , 0.429199993610382, 0.0, 2.23000001907349, 0.184212639927864, 2.0, 2.99699997901917, 0.0, 29.6931991577148, 0.0, 17.0 -Cl.c1ccc(cc1)CC1=NCCN1, 0.0, 6.0, 0.0, 13.0, 0.0, , -0.642799973487854, 2.0, 2.23000001907349, 0.413191825151443, 6.0, 3.64199995994568, 6.0, 22.4853992462158, 1.0, 26.0 -CCC(C)n1c(O)nc(C)c(Br)c1=O, 4.0, 0.0, 4.0, 14.0, 0.0, , -0.300300002098083, 2.0, 1.89999997615814, 0.0901800915598869, 3.0, 1.00399994850159, 0.0, 56.019401550293, 2.0, 31.0 -Cc1ccc(C)c(C)c1O, 0.0, 6.0, 0.0, 10.0, 0.0, , 1.46570003032684, 0.0, 2.33999991416931, 2.14827656745911, 7.0, 2.59100008010864, 6.0, 19.0708999633789, 1.0, 22.0 -Cc1ccc(N)cc1, 0.0, 6.0, 0.0, 8.0, 0.0, , -0.107900001108646, 0.0, 2.11999988555908, 0.0116424104198813, 7.0, 2.29999995231628, 6.0, 9.72420024871826, 1.0, 17.0 -O=N(=O)c1ccc(N(=O)=O)c(O)c1, 0.0, 6.0, 3.0, 13.0, 0.0, , -0.55349999666214, 2.0, 1.35000002384186, 0.306362241506577, 13.0, 2.46499991416931, 6.0, 8.33619976043701, 1.0, 17.0 -CCC(C)(C)c1ccc(O)cc1, 4.0, 6.0, 5.0, 12.0, 0.0, , 0.760800004005432, 2.0, 2.55999994277954, 0.578816652297974, 7.0, 4.61899995803833, 6.0, 26.5398006439209, 1.0, 28.0 -ClC(Cl)C(Cl)Cl, 2.0, 0.0, 6.0, 5.0, 0.0, , 2.39919996261597, 1.0, 1.24000000953674, 5.75616073608398, 0.0, 2.57599997520447, 0.0, 30.7637996673584, 0.0, 8.0 -CCO, 2.0, 0.0, 3.0, 2.0, 0.0, , -0.107600003480911, 0.0, 1.57000005245209, 0.0115777598693967, 0.0, -0.0759999975562096, 0.0, 12.555100440979, 1.0, 9.0 -Nc1ccc(Cl)c(Cl)c1Cl, 0.0, 6.0, 0.0, 10.0, 0.0, , 1.48300004005432, 0.0, 1.67999994754791, 2.19928908348083, 7.0, 2.05399990081787, 6.0, 21.0688991546631, 1.0, 14.0 -O=C1C=C(C)C(=O)c2ccccc12, 0.0, 6.0, 0.0, 14.0, 0.0, , 0.279900014400482, 0.0, 2.45000004768372, 0.0783440098166466, 12.0, 2.14100003242493, 6.0, 25.2175006866455, 0.0, 21.0 -O=N(=O)c1ccc(cc1)N(=O)=O, 0.0, 6.0, 3.0, 12.0, 0.0, , -0.0931999981403351, 2.0, 1.46000003814697, 0.00868623983114958, 12.0, 2.5699999332428, 6.0, 5.77159976959229, 0.0, 16.0 -CCOC(=O)N(C(=O)OCC)C(=O)OCC, 2.0, 0.0, 16.0, 15.0, 0.0, , 1.8286999464035, 9.0, 1.67999994754791, 3.3441436290741, 10.0, 1.37399995326996, 0.0, 51.3498992919922, 0.0, 31.0 -BrC1C(=O)C2(C)CCC1C2(C)C, 0.0, 0.0, 0.0, 13.0, 0.0, , 1.66620004177094, 0.0, 2.33999991416931, 2.77622246742249, 1.0, 2.53099989891052, 0.0, 51.1352005004883, 0.0, 27.0 -Clc1ccc(O)c(c1)Cc1cc(Cl)ccc1O, 0.0, 12.0, 0.0, 18.0, 0.0, , 1.02419996261597, 2.0, 2.45000004768372, 1.0489856004715, 7.0, 3.3840000629425, 12.0, 20.9613990783691, 2.0, 27.0 -CCCCCCCCCO, 9.0, 0.0, 10.0, 9.0, 0.0, , -2.41339993476868, 7.0, 2.33999991416931, 5.82449960708618, 0.0, 3.69600009918213, 0.0, 33.5567016601562, 1.0, 30.0 -C=CC(=O)OCC(C)C, 3.0, 0.0, 9.0, 8.0, 0.0, , 1.09420001506805, 4.0, 2.00999999046326, 1.1972736120224, 5.0, 1.61099994182587, 0.0, 35.3437995910645, 0.0, 21.0 -O=C1CC2CCC1(C)C2(C)C, 0.0, 0.0, 0.0, 12.0, 0.0, , 0.969299972057343, 0.0, 2.45000004768372, 0.939542472362518, 2.0, 2.12700009346008, 0.0, 43.7625007629395, 0.0, 27.0 -O=Cc1ccc(cc1)N(=O)=O, 0.0, 6.0, 2.0, 11.0, 0.0, , -0.238999992609024, 2.0, 1.78999996185303, 0.0571210011839867, 11.0, 2.33400011062622, 6.0, 9.17969989776611, 0.0, 16.0 -Brc1cccc(c1)C(=N)O, 0.0, 6.0, 2.0, 10.0, 0.0, , 0.807200014591217, 1.0, 1.89999997615814, 0.651571810245514, 9.0, 2.87299990653992, 6.0, 17.0755004882812, 2.0, 16.0 -NCC(C)N, 3.0, 0.0, 5.0, 4.0, 0.0, , -1.48730003833771, 1.0, 1.57000005245209, 2.21206140518188, 0.0, -0.882000029087067, 0.0, 22.4529991149902, 2.0, 15.0 -Brc1ccc(cc1)C(=O)c1cccnc1, 0.0, 12.0, 1.0, 16.0, 0.0, , 0.625, 2.0, 2.45000004768372, 0.390625, 14.0, 3.44899988174438, 12.0, 13.9450998306274, 0.0, 23.0 -Oc1ccccc1Cl, 0.0, 6.0, 0.0, 8.0, 0.0, , 0.284000009298325, 0.0, 1.89999997615814, 0.080655999481678, 7.0, 1.92900002002716, 6.0, 8.18019962310791, 1.0, 13.0 -CCCCOC(=O)c1ccccc1C(=O)OCCCC, 4.0, 6.0, 7.0, 20.0, 1.0, , -1.20840001106262, 10.0, 2.77999997138977, 1.46023058891296, 12.0, 5.03399991989136, 6.0, 45.4515991210938, 0.0, 42.0 -CCN(CC)c1ccccc1, 2.0, 6.0, 5.0, 11.0, 0.0, , 0.7185999751091, 3.0, 2.45000004768372, 0.516385972499847, 7.0, 3.45199990272522, 6.0, 22.878999710083, 0.0, 26.0 -CCCCOC(=O)C=CC(=O)OCCCC, 4.0, 0.0, 16.0, 15.0, 0.0, , -0.953999996185303, 10.0, 2.33999991416931, 0.910116016864777, 8.0, 2.92600011825562, 0.0, 55.6199989318848, 0.0, 36.0 -Oc1cccnc1Cl, 0.0, 6.0, 0.0, 8.0, 0.0, , 0.0733999982476234, 0.0, 1.67999994754791, 0.00538755999878049, 7.0, 0.917999982833862, 6.0, 8.66679954528809, 1.0, 12.0 -CCCCCCCCCCCCCN, 13.0, 0.0, 14.0, 13.0, 2.0, , -3.85500001907349, 11.0, 2.77999997138977, 14.8610248565674, 0.0, 5.90500020980835, 0.0, 46.8605995178223, 1.0, 43.0 -CCOc1ccc(N)c(c1)N(=O)=O, 2.0, 6.0, 3.0, 13.0, 0.0, , -0.597899973392487, 3.0, 1.78999996185303, 0.357484400272369, 11.0, 2.49000000953674, 6.0, 18.7175006866455, 1.0, 23.0 -CC(C)O, 3.0, 0.0, 4.0, 3.0, 0.0, , -0.408100008964539, 0.0, 1.67999994754791, 0.166545614600182, 0.0, 0.38400000333786, 0.0, 17.7598991394043, 1.0, 12.0 -CCCCCCNCCCCCC, 6.0, 0.0, 13.0, 12.0, 0.0, , -2.59859991073608, 10.0, 2.67000007629395, 6.75272178649902, 0.0, 4.80000019073486, 0.0, 47.8146018981934, 1.0, 40.0 -N#Cc1cccc(c1)C(F)(F)F, 0.0, 6.0, 3.0, 12.0, 0.0, , 1.1327999830246, 1.0, 1.89999997615814, 1.28323578834534, 8.0, 3.46900010108948, 6.0, 12.6331996917725, 0.0, 16.0 -COC(=O)C, 0.0, 0.0, 5.0, 4.0, 0.0, , 0.0210999995470047, 1.0, 1.57000005245209, 0.000445209996541962, 3.0, 0.24099999666214, 0.0, 17.4127998352051, 0.0, 11.0 -CC(=C)C(=C)C, 4.0, 0.0, 6.0, 5.0, 0.0, , 2.30780005455017, 1.0, 2.11999988555908, 5.32594060897827, 4.0, 2.74000000953674, 0.0, 28.8584003448486, 0.0, 16.0 -N#Cc1cc(I)c(O)c(I)c1, 0.0, 6.0, 2.0, 11.0, 0.0, , 2.41459989547729, 0.0, 1.78999996185303, 5.83029317855835, 9.0, 2.44899988174438, 6.0, 36.6556015014648, 1.0, 14.0 -ClCC(C)Cl, 3.0, 0.0, 5.0, 4.0, 0.0, , 1.50109994411469, 1.0, 1.57000005245209, 2.25330114364624, 0.0, 2.03699994087219, 0.0, 25.2399997711182, 0.0, 11.0 -c1ccccc1, 0.0, 6.0, 0.0, 6.0, 0.0, , 0.0, 0.0, 2.11999988555908, 0.0, 6.0, 4.06199979782104, 6.0, 0.0, 0.0, 12.0 -CCCCCC(O)C#C, 8.0, 0.0, 9.0, 8.0, 0.0, , -0.846499979496002, 4.0, 2.23000001907349, 0.716562271118164, 2.0, 2.35999989509583, 0.0, 31.2717990875244, 1.0, 23.0 -CCC(C)C(C)C=O, 5.0, 0.0, 8.0, 7.0, 0.0, , -0.000899999984540045, 3.0, 2.11999988555908, 8.10000017281709e-07, 1.0, 2.52600002288818, 0.0, 32.9935989379883, 0.0, 22.0 -COc1cc(OC)cc(O)c1C=O, 0.0, 6.0, 2.0, 13.0, 0.0, , -0.75629997253418, 3.0, 2.00999999046326, 0.571989715099335, 11.0, 1.02499997615814, 6.0, 23.4901008605957, 1.0, 23.0 -Oc1ccc(Cl)c(C)c1, 0.0, 6.0, 0.0, 9.0, 0.0, , 0.925999999046326, 0.0, 2.00999999046326, 0.857475996017456, 7.0, 2.04099988937378, 6.0, 13.6822996139526, 1.0, 16.0 -ClC(Cl)C(Cl)(Cl)Cl, 2.0, 0.0, 7.0, 6.0, 0.0, , 2.88779997825623, 1.0, 1.12999999523163, 8.33938884735107, 0.0, 3.22900009155273, 0.0, 36.3208999633789, 0.0, 8.0 -C1CN2CCN1CC2, 0.0, 0.0, 0.0, 9.0, 0.0, , 0.096000000834465, 0.0, 1.89999997615814, 0.0092160003259778, 0.0, -0.504000008106232, 0.0, 34.0691986083984, 0.0, 20.0 -Oc1ccc(cc1)Oc1ccc(O)cc1, 0.0, 12.0, 0.0, 16.0, 0.0, , -1.07469999790192, 2.0, 2.45000004768372, 1.15498006343842, 15.0, 2.75799989700317, 12.0, 6.74830007553101, 2.0, 25.0 -OCCN1CCNCC1, 2.0, 0.0, 3.0, 9.0, 0.0, , -0.797900021076202, 2.0, 1.78999996185303, 0.636644423007965, 0.0, -1.24199998378754, 0.0, 37.0358009338379, 2.0, 23.0 -CCCCCc1ccccc1, 5.0, 6.0, 5.0, 11.0, 1.0, , -0.750299990177155, 4.0, 2.67000007629395, 0.562950074672699, 6.0, 6.66099977493286, 6.0, 19.4988994598389, 0.0, 27.0 -OC(=N)c1ccccc1O, 0.0, 6.0, 3.0, 10.0, 0.0, , -0.541899979114532, 1.0, 1.89999997615814, 0.293655604124069, 10.0, 2.1159999370575, 6.0, 11.0410003662109, 3.0, 17.0 -CC(=O)C(C)C, 4.0, 0.0, 6.0, 5.0, 0.0, , 0.480399996042252, 1.0, 1.89999997615814, 0.23078416287899, 1.0, 0.731000006198883, 0.0, 25.8570003509521, 0.0, 16.0 -O=S(Cc1ccccc1)Cc1ccccc1, 0.0, 12.0, 4.0, 17.0, 0.0, , -0.497999995946884, 4.0, 2.77999997138977, 0.248004004359245, 6.0, 4.96799993515015, 12.0, 18.589599609375, 0.0, 30.0 -CCCCCCC(C)N, 8.0, 0.0, 9.0, 8.0, 0.0, , -2.13770008087158, 5.0, 2.23000001907349, 4.56976127624512, 0.0, 2.95099997520447, 0.0, 33.975399017334, 1.0, 28.0 -BrCC1CCCCO1, 0.0, 0.0, 2.0, 8.0, 0.0, , -0.156499996781349, 1.0, 1.89999997615814, 0.0244922507554293, 0.0, 2.0239999294281, 0.0, 31.7752990722656, 0.0, 19.0 -OCC(F)(F)F, 2.0, 0.0, 6.0, 5.0, 0.0, , 0.649399995803833, 1.0, 1.24000000953674, 0.42172035574913, 0.0, 0.925999999046326, 0.0, 13.7114000320435, 1.0, 9.0 -CC(C)(O)CCc1ccccc1, 4.0, 6.0, 6.0, 12.0, 0.0, , 0.451799988746643, 3.0, 2.55999994277954, 0.204123243689537, 6.0, 4.63500022888184, 6.0, 25.6497993469238, 1.0, 28.0 -Clc1ccc(O)c(O)c1, 0.0, 6.0, 0.0, 9.0, 0.0, , -0.176300004124641, 0.0, 1.78999996185303, 0.0310816895216703, 8.0, 1.39499998092651, 6.0, 10.7447996139526, 2.0, 14.0 -CC=CC=CC, 6.0, 0.0, 6.0, 5.0, 0.0, , 1.81459999084473, 1.0, 2.11999988555908, 3.29277324676514, 4.0, 3.00399994850159, 0.0, 32.1021995544434, 0.0, 16.0 -OCC=C, 3.0, 0.0, 4.0, 3.0, 0.0, , 0.258799999952316, 1.0, 1.67999994754791, 0.0669774413108826, 2.0, 0.11599999666214, 0.0, 17.423999786377, 1.0, 10.0 -O=[S-](=O)(=O)c1ccc[n+](Cc2ccccc2)c1, 0.0, 12.0, 4.0, 18.0, 0.0, , , 3.0, 2.23000001907349, , 6.0, 0.211999997496605, 6.0, , 0.0, 17.0 -OCCN(C(C)C)C(C)C, 2.0, 0.0, 10.0, 9.0, 0.0, , -0.319499999284744, 4.0, 2.11999988555908, 0.102080248296261, 0.0, 1.12000000476837, 0.0, 45.2775993347168, 1.0, 29.0 -CCCCOc1ccccc1, 4.0, 6.0, 5.0, 11.0, 0.0, , -0.667200028896332, 4.0, 2.45000004768372, 0.445155829191208, 7.0, 3.91300010681152, 6.0, 18.0531997680664, 0.0, 25.0 -COc1cc(C=O)cc(Br)c1O, 0.0, 6.0, 2.0, 12.0, 0.0, , 0.184300005435944, 2.0, 1.89999997615814, 0.033966489136219, 10.0, 1.47399997711182, 6.0, 24.7733993530273, 1.0, 19.0 -CCN(CC)c1ccc(C=O)c(O)c1, 2.0, 6.0, 5.0, 14.0, 0.0, , 0.0658999979496002, 4.0, 2.33999991416931, 0.00434280978515744, 10.0, 2.35800004005432, 6.0, 31.7374992370605, 1.0, 29.0 -CCC(=O)c1ccc(N)cc1, 3.0, 6.0, 4.0, 11.0, 0.0, , -0.927600026130676, 2.0, 2.23000001907349, 0.860441744327545, 9.0, 1.52100002765656, 6.0, 20.0160007476807, 1.0, 22.0 -OCCCc1cccnc1, 3.0, 6.0, 4.0, 10.0, 0.0, , -0.674300014972687, 3.0, 2.11999988555908, 0.454680502414703, 6.0, 1.09599995613098, 6.0, 15.0537996292114, 1.0, 21.0 -CCOC(=O)C(Cc1ccccc1)C(=O)OCC, 3.0, 6.0, 12.0, 18.0, 0.0, , 0.699699997901917, 8.0, 2.55999994277954, 0.489580094814301, 6.0, 4.87900018692017, 6.0, 40.940601348877, 0.0, 36.0 -CCCCCC(=O)OCC, 6.0, 0.0, 10.0, 9.0, 0.0, , -0.516300022602081, 6.0, 2.11999988555908, 0.266565680503845, 3.0, 2.62400007247925, 0.0, 35.464900970459, 0.0, 26.0 -COc1ccc(OC)cc1, 0.0, 6.0, 2.0, 10.0, 0.0, , -0.10360000282526, 2.0, 2.11999988555908, 0.0107329599559307, 8.0, 1.90799999237061, 6.0, 14.6316003799438, 0.0, 20.0 -OCC#C, 3.0, 0.0, 4.0, 3.0, 0.0, , 0.316199988126755, 0.0, 1.67999994754791, 0.0999824404716492, 2.0, -0.231000006198883, 0.0, 15.0410003662109, 1.0, 8.0 -O=Cc1ccc(cc1)N(CC)CC, 0.0, 6.0, 5.0, 13.0, 0.0, , 0.526199996471405, 4.0, 2.45000004768372, 0.276886433362961, 9.0, 2.89199995994568, 6.0, 29.1728992462158, 0.0, 28.0 -CC(=C1CC[C@H]2C(=C1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O)C, 3.0, 0.0, 3.0, 24.0, 1.0, , 2.14840006828308, 1.0, 3.44000005722046, 4.61562252044678, 4.0, 5.77600002288818, 0.0, 90.2817993164062, 1.0, 52.0 -C=Cn1c2ccccc2c2ccccc12, 2.0, 15.0, 2.0, 17.0, 1.0, , 0.199699997901917, 1.0, 2.89000010490417, 0.0398800894618034, 15.0, 5.49200010299683, 12.0, 12.2868995666504, 0.0, 26.0 -ClCc1cccc(C=C)c1, 0.0, 6.0, 2.0, 10.0, 0.0, , 1.46340000629425, 2.0, 2.33999991416931, 2.14153957366943, 8.0, 4.77500009536743, 6.0, 20.4750003814697, 0.0, 19.0 -ClCCl, 0.0, 0.0, 3.0, 2.0, 0.0, , 1.07290005683899, 0.0, 1.35000002384186, 1.15111446380615, 0.0, 1.51900005340576, 0.0, 16.4382991790771, 0.0, 5.0 -c1ccc(cc1)c1ccncc1, 0.0, 12.0, 0.0, 13.0, 0.0, , 0.0, 1.0, 2.55999994277954, 0.0, 12.0, 4.63000011444092, 12.0, 0.0, 0.0, 21.0 -CN=C(O)Oc1ccc(cc1)C(C)(C)C, 0.0, 6.0, 5.0, 15.0, 1.0, , 1.79139995574951, 3.0, 2.45000004768372, 3.20911407470703, 10.0, 5.01399993896484, 6.0, 34.3709983825684, 1.0, 32.0 -Cc1ccc(cc1)S(=O)(=O)n1cncc1, 0.0, 11.0, 2.0, 16.0, 0.0, , -0.29449999332428, 2.0, 2.00999999046326, 0.0867302492260933, 10.0, 2.10999989509583, 6.0, 16.6436996459961, 1.0, 25.0 -COC(=O)c1ccc(Cl)cc1N(=O)=O, 0.0, 6.0, 4.0, 14.0, 0.0, , 0.708899974822998, 3.0, 1.67999994754791, 0.502539217472076, 12.0, 2.33699989318848, 6.0, 20.4897994995117, 0.0, 20.0 -N#Cc1cc(Cl)ccc1N, 0.0, 6.0, 2.0, 10.0, 0.0, , 0.0291000008583069, 0.0, 1.89999997615814, 0.000846809998620301, 9.0, 1.21000003814697, 6.0, 16.0363006591797, 1.0, 15.0 -ClCCCl, 2.0, 0.0, 4.0, 3.0, 0.0, , 1.51180005073547, 1.0, 1.46000003814697, 2.28553915023804, 0.0, 1.74000000953674, 0.0, 20.6555995941162, 0.0, 8.0 -O=Cc1c(F)cccc1Cl, 0.0, 6.0, 2.0, 10.0, 0.0, , 1.03159999847412, 1.0, 1.89999997615814, 1.06419861316681, 8.0, 2.50200009346008, 6.0, 12.7819995880127, 0.0, 14.0 -CCOC(=O)CCCCC(=O)OCC, 6.0, 0.0, 14.0, 13.0, 0.0, , 0.0167999994009733, 9.0, 2.11999988555908, 0.000282240012893453, 3.0, 1.49399995803833, 0.0, 47.4860000610352, 0.0, 32.0 -N#Cc1ccc(cc1)C(=O)OC, 0.0, 6.0, 4.0, 12.0, 0.0, , 0.0458999983966351, 2.0, 2.11999988555908, 0.0021068099886179, 11.0, 1.70200002193451, 6.0, 18.1870002746582, 0.0, 19.0 -NCCN1CCNCC1, 2.0, 0.0, 3.0, 9.0, 0.0, , -1.08749997615814, 2.0, 1.78999996185303, 1.18265628814697, 0.0, -1.30900001525879, 0.0, 38.6932983398438, 2.0, 24.0 -Nc1ccc(C(=O)Oc2ccccc2)c(O)c1, 0.0, 12.0, 3.0, 18.0, 0.0, , -1.30130004882812, 3.0, 2.45000004768372, 1.69338166713715, 17.0, 3.33299994468689, 12.0, 13.0783996582031, 2.0, 28.0 -COCN(C(=O)CCl)c1c(CC)cccc1CC, 2.0, 6.0, 8.0, 18.0, 0.0, , 0.475199997425079, 7.0, 2.55999994277954, 0.225815042853355, 9.0, 3.94099998474121, 6.0, 49.869800567627, 0.0, 38.0 -CCCBr, 3.0, 0.0, 4.0, 3.0, 0.0, , 0.663699984550476, 1.0, 1.67999994754791, 0.440497696399689, 0.0, 2.09400010108948, 0.0, 22.1215991973877, 0.0, 11.0 -OCCN(CC)CC, 2.0, 0.0, 8.0, 7.0, 0.0, , 0.28150001168251, 4.0, 1.89999997615814, 0.0792422518134117, 0.0, 0.200000002980232, 0.0, 34.8680000305176, 1.0, 23.0 -CCC(=O)C, 4.0, 0.0, 5.0, 4.0, 0.0, , -0.16779999434948, 1.0, 1.78999996185303, 0.0281568393111229, 1.0, 0.437999993562698, 0.0, 21.2182998657227, 0.0, 13.0 -CC(=NO)CC, 4.0, 0.0, 6.0, 5.0, 0.0, , -0.125900000333786, 1.0, 1.67999994754791, 0.0158508103340864, 3.0, 0.680999994277954, 0.0, 24.7532005310059, 1.0, 15.0 -O=C(c1ccccc1)c1ccccc1, 0.0, 12.0, 2.0, 15.0, 1.0, , -0.263799995183945, 2.0, 2.77999997138977, 0.0695904418826103, 14.0, 5.67700004577637, 12.0, 5.34600019454956, 0.0, 24.0 -CCOP(=O)(OCC)Cc1ccccc1, 2.0, 6.0, 9.0, 15.0, 0.0, , 0.285800009965897, 6.0, 2.23000001907349, 0.0816816389560699, 6.0, 3.47499990463257, 6.0, 33.869499206543, 0.0, 32.0 -CCCc1ccc(O)cc1, 3.0, 6.0, 3.0, 10.0, 0.0, , -0.634599983692169, 2.0, 2.33999991416931, 0.402717173099518, 7.0, 3.50500011444092, 6.0, 16.2402992248535, 1.0, 22.0 -O=Cc1ccc(Cl)cc1, 0.0, 6.0, 2.0, 9.0, 0.0, , 0.551900029182434, 1.0, 2.00999999046326, 0.304593622684479, 8.0, 2.54299998283386, 6.0, 11.9095001220703, 0.0, 14.0 -COC(C)(C)C, 0.0, 0.0, 6.0, 5.0, 0.0, , 0.981800019741058, 1.0, 1.89999997615814, 0.963931262493134, 0.0, 1.32000005245209, 0.0, 26.8162994384766, 0.0, 18.0 -[I-].Clc1cccc[n+]1C, 0.0, 6.0, 0.0, 8.0, 0.0, , , 0.0, 1.78999996185303, , 0.0, 2.8989999294281, 0.0, , 1.0, 17.0 -O=Cc1ccccc1N(=O)=O, 0.0, 6.0, 2.0, 11.0, 0.0, , -0.238999992609024, 2.0, 1.78999996185303, 0.0571210011839867, 11.0, 2.54500007629395, 6.0, 9.17969989776611, 0.0, 16.0 -C1CCCO1, 0.0, 0.0, 0.0, 5.0, 0.0, , -0.706900000572205, 0.0, 1.78999996185303, 0.499707609415054, 0.0, 0.526000022888184, 0.0, 16.86669921875, 0.0, 13.0 -CCCCCCCC#CCO, 10.0, 0.0, 11.0, 10.0, 0.0, , -1.1845999956131, 5.0, 2.45000004768372, 1.40327715873718, 2.0, 3.67700004577637, 0.0, 41.1623001098633, 1.0, 29.0 -CC(=O)C, 3.0, 0.0, 4.0, 3.0, 0.0, , -0.244000002741814, 0.0, 1.67999994754791, 0.0595359988510609, 1.0, 0.185000002384186, 0.0, 16.1947994232178, 0.0, 10.0 -O=Cc1cc(ccc1Cl)N(=O)=O, 0.0, 6.0, 2.0, 12.0, 0.0, , 0.505299985408783, 2.0, 1.67999994754791, 0.255328088998795, 11.0, 2.4300000667572, 6.0, 14.7952995300293, 0.0, 16.0 -NC12CC3CC(CC(C3)C2)C1, 0.0, 0.0, 0.0, 13.0, 0.0, , -1.5786999464035, 0.0, 2.45000004768372, 2.4922935962677, 0.0, 2.31200003623962, 0.0, 44.1259002685547, 1.0, 28.0 -CCCCN, 4.0, 0.0, 5.0, 4.0, 0.0, , -1.26300001144409, 2.0, 1.78999996185303, 1.59516894817352, 0.0, 0.783999979496002, 0.0, 20.6562004089355, 1.0, 16.0 -Nc1ccc(Cl)cc1, 0.0, 6.0, 0.0, 8.0, 0.0, , -0.00559999980032444, 0.0, 1.89999997615814, 3.13599994115066e-05, 7.0, 1.86199998855591, 6.0, 9.83769989013672, 1.0, 14.0 -CCCSCCSCCC, 3.0, 0.0, 10.0, 9.0, 0.0, , 0.754199981689453, 7.0, 2.11999988555908, 0.568817615509033, 0.0, 3.71399998664856, 0.0, 52.0564002990723, 0.0, 28.0 -CCc1ccccn1, 2.0, 6.0, 2.0, 8.0, 0.0, , -0.236699998378754, 1.0, 2.11999988555908, 0.056026890873909, 6.0, 2.25500011444092, 6.0, 8.81029987335205, 0.0, 17.0 -NC(=O)c1ccc(cc1)N(=O)=O, 0.0, 6.0, 3.0, 12.0, 0.0, , -0.681400001049042, 2.0, 1.67999994754791, 0.464305967092514, 12.0, 1.19200003147125, 6.0, 10.3273000717163, 1.0, 18.0 -O[C@@H]1CCCCC1c1ccccc1, 0.0, 6.0, 0.0, 14.0, 0.0, , -1.42519998550415, 1.0, 2.67000007629395, 2.03119492530823, 6.0, 4.53299999237061, 6.0, 21.9519004821777, 1.0, 29.0 -Brc1cscc1, 0.0, 5.0, 0.0, 6.0, 0.0, , 1.47940003871918, 0.0, 1.67999994754791, 2.18862438201904, 5.0, 2.55299997329712, 5.0, 16.392599105835, 0.0, 9.0 -c1ccc(cc1)c1cccc(n1)c1ccccc1, 0.0, 18.0, 0.0, 20.0, 1.0, , 0.0, 2.0, 3.22000002861023, 0.0, 18.0, 7.36399984359741, 18.0, 0.0, 0.0, 31.0 -CCCCCCCCC(=O)C, 10.0, 0.0, 11.0, 10.0, 0.0, , -1.89579999446869, 7.0, 2.45000004768372, 3.59405755996704, 1.0, 3.85199999809265, 0.0, 38.6879005432129, 0.0, 31.0 -CC=O, 2.0, 0.0, 3.0, 2.0, 0.0, , -0.182500004768372, 0.0, 1.57000005245209, 0.033306248486042, 1.0, 0.333999991416931, 0.0, 11.7182998657227, 0.0, 7.0 -Oc1c(Cl)cc(Cl)c(Cl)c1Cl, 0.0, 6.0, 0.0, 11.0, 0.0, , 2.51690006256104, 0.0, 1.57000005245209, 6.33478546142578, 7.0, 2.21700000762939, 6.0, 25.0270004272461, 1.0, 13.0 -CN=C(O)Oc1ccc(N(C)C)c(C)c1, 0.0, 6.0, 5.0, 15.0, 0.0, , 1.09500002861023, 3.0, 2.23000001907349, 1.19902503490448, 11.0, 2.50799989700317, 6.0, 35.0377006530762, 1.0, 31.0 -OC(=O)c1cccc(n1)C(=O)O, 0.0, 6.0, 3.0, 12.0, 0.0, , -0.479600012302399, 2.0, 1.67999994754791, 0.230016157031059, 12.0, 0.649999976158142, 6.0, 14.4385995864868, 2.0, 17.0 -CCOC(OCC)CN(C)CC(OCC)OCC, 2.0, 0.0, 18.0, 17.0, 1.0, , 1.19749999046326, 12.0, 2.33999991416931, 1.43400621414185, 0.0, 1.34300005435944, 0.0, 70.8125, 0.0, 47.0 -O=Cc1cc(Br)c(O)c(OC)c1N(=O)=O, 0.0, 6.0, 2.0, 15.0, 0.0, , 0.137700006365776, 3.0, 1.57000005245209, 0.0189612898975611, 13.0, 1.36099994182587, 6.0, 27.659200668335, 1.0, 21.0 -CCOP(=S)(OCC)Oc1cc(C)nc(n1)C(C)C, 2.0, 6.0, 9.0, 19.0, 0.0, , 2.5181999206543, 7.0, 2.00999999046326, 6.34133100509644, 11.0, 4.2960000038147, 6.0, 58.980899810791, 0.0, 40.0 -O=C1CCCCC1, 0.0, 0.0, 0.0, 7.0, 0.0, , -1.05820000171661, 0.0, 2.00999999046326, 1.11978721618652, 2.0, 0.920000016689301, 0.0, 23.17919921875, 0.0, 17.0 -COc1ccc(OC)c(c1)C(=O)CBr, 2.0, 6.0, 4.0, 14.0, 0.0, , 0.319599986076355, 4.0, 2.11999988555908, 0.102144159376621, 10.0, 1.98500001430511, 6.0, 33.1386985778809, 0.0, 25.0 -OC(=N)c1ccccc1, 0.0, 6.0, 3.0, 9.0, 0.0, , -0.0816000029444695, 1.0, 2.00999999046326, 0.00665856013074517, 9.0, 3.07200002670288, 6.0, 8.47640037536621, 2.0, 16.0 -OCCOCCOCCO, 2.0, 0.0, 10.0, 9.0, 0.0, , -1.15919995307922, 7.0, 1.67999994754791, 1.34374463558197, 0.0, -1.58800005912781, 0.0, 36.6405982971191, 2.0, 24.0 -CCCCOC(=O)CCC(=O)OCCCC, 4.0, 0.0, 16.0, 15.0, 1.0, , -1.13880002498627, 11.0, 2.33999991416931, 1.29686546325684, 3.0, 2.63199996948242, 0.0, 54.5499992370605, 0.0, 38.0 -CCCCCCCCOc1ccccc1N=C(C)O, 8.0, 6.0, 9.0, 19.0, 1.0, , -1.89090001583099, 9.0, 2.89000010490417, 3.57550287246704, 10.0, 5.81099987030029, 6.0, 43.600399017334, 1.0, 44.0 -OCCC#C, 4.0, 0.0, 5.0, 4.0, 0.0, , 0.571799993515015, 1.0, 1.78999996185303, 0.326955229043961, 2.0, -0.0729999989271164, 0.0, 19.4927997589111, 1.0, 11.0 -CCCCCO, 5.0, 0.0, 6.0, 5.0, 0.0, , -1.26139998435974, 3.0, 1.89999997615814, 1.59113001823425, 0.0, 1.41999995708466, 0.0, 21.9102993011475, 1.0, 18.0 -Nc1ccc(F)cc1, 0.0, 6.0, 0.0, 8.0, 0.0, , -0.27020001411438, 0.0, 1.89999997615814, 0.0730080381035805, 7.0, 1.72500002384186, 6.0, 5.09460020065308, 1.0, 14.0 -CC1CNCC(C)O1, 0.0, 0.0, 0.0, 8.0, 0.0, , -0.549499988555908, 0.0, 1.89999997615814, 0.301950246095657, 0.0, 0.34400001168251, 0.0, 32.9366989135742, 1.0, 21.0 -CC(=O)CCC=C(C)C, 7.0, 0.0, 9.0, 8.0, 0.0, , 1.59270000457764, 3.0, 2.23000001907349, 2.53669333457947, 2.0, 1.7960000038147, 0.0, 39.8740997314453, 0.0, 23.0 -[Sn].[CH2]C.[CH2]C.[CH2]C.[CH2]C.[H].[H], 0.0, 0.0, 1.0, 4.0, 1.0, , 2.72880005836487, 0.0, 2.23000001907349, 7.44634962081909, 0.0, 5.91200017929077, 0.0, 42.2263984680176, 0.0, 37.0 -CC(=C)C(=O)OCCO, 3.0, 0.0, 9.0, 8.0, 0.0, , 0.625699996948242, 4.0, 1.78999996185303, 0.391500502824783, 5.0, 0.00499999988824129, 0.0, 32.7098999023438, 1.0, 19.0 -C=CCC(O)C=C, 6.0, 0.0, 7.0, 6.0, 0.0, , 1.15989995002747, 3.0, 2.00999999046326, 1.34536802768707, 2.0, 1.20299994945526, 0.0, 30.7087001800537, 1.0, 17.0 -CCSCCCCSCC, 4.0, 0.0, 10.0, 9.0, 0.0, , 1.33379995822906, 7.0, 2.11999988555908, 1.77902245521545, 0.0, 3.71399998664856, 0.0, 50.815601348877, 0.0, 28.0 -O=Cc1c(F)c(F)c(F)c(F)c1F, 0.0, 6.0, 2.0, 13.0, 0.0, , 2.20609998703003, 1.0, 1.57000005245209, 4.86687707901001, 8.0, 2.24200010299683, 6.0, 10.6563997268677, 0.0, 14.0 -ClC(Cl)Cl, 0.0, 0.0, 4.0, 3.0, 0.0, , 1.6172000169754, 0.0, 1.24000000953674, 2.6153359413147, 0.0, 2.07399988174438, 0.0, 21.364200592041, 0.0, 5.0 -CC(C)c1ccc2c(CC[C@H]3[C@@](C)(CCC[C@]23C)C(=O)O)c1, 3.0, 6.0, 3.0, 24.0, 1.0, , 0.901400029659271, 2.0, 3.44000005722046, 0.812521934509277, 6.0, 7.94600009918213, 6.0, 63.4715995788574, 1.0, 50.0 -ClCCCCCCl, 5.0, 0.0, 7.0, 6.0, 0.0, , 0.647800028324127, 4.0, 1.78999996185303, 0.419644832611084, 0.0, 2.81399989128113, 0.0, 29.3903999328613, 0.0, 17.0 -CCCCC(=O)C, 6.0, 0.0, 7.0, 6.0, 0.0, , -0.743799984455109, 3.0, 2.00999999046326, 0.553238451480865, 1.0, 1.57599997520447, 0.0, 27.0415000915527, 0.0, 19.0 -Cc1ccc(cc1)N(C)C, 0.0, 6.0, 2.0, 10.0, 0.0, , 0.859799981117249, 1.0, 2.33999991416931, 0.739256024360657, 7.0, 2.92899990081787, 6.0, 19.7935009002686, 0.0, 23.0 -Clc1nc(Cl)c(Cl)c(Cl)c1Cl, 0.0, 6.0, 0.0, 11.0, 0.0, , 3.30029988288879, 0.0, 1.35000002384186, 10.8919801712036, 6.0, 2.65000009536743, 6.0, 29.0512008666992, 0.0, 11.0 -CC(C)c1cccc(C(C)C)c1N, 3.0, 6.0, 3.0, 13.0, 0.0, , 0.395900011062622, 2.0, 2.67000007629395, 0.156736806035042, 7.0, 4.35500001907349, 6.0, 32.7577018737793, 1.0, 32.0 -ClC(Cl)c1c(Cl)cccc1Cl, 0.0, 6.0, 3.0, 11.0, 0.0, , 2.68819999694824, 1.0, 1.78999996185303, 7.22641944885254, 6.0, 3.85999989509583, 6.0, 26.6131000518799, 0.0, 15.0 -Clc1cc(C)[nH]c(=N)n1, 0.0, 0.0, 0.0, 9.0, 0.0, , -0.0907000005245209, 0.0, 1.57000005245209, 0.00822648964822292, 4.0, 1.33200001716614, 0.0, 32.6875991821289, 3.0, 19.0 -N#Cc1c(C)cc(C)nc1O, 0.0, 6.0, 2.0, 11.0, 0.0, , 0.655900001525879, 0.0, 2.00999999046326, 0.430204808712006, 9.0, 1.10500001907349, 6.0, 19.9978008270264, 1.0, 19.0 -Cc1ccc(Cl)c(Cl)c1, 0.0, 6.0, 0.0, 9.0, 0.0, , 2.13059997558594, 0.0, 2.00999999046326, 4.53945636749268, 6.0, 3.31100010871887, 6.0, 16.7332992553711, 0.0, 15.0 -Brc1cc(Br)c(O)c(Br)c1, 0.0, 6.0, 0.0, 10.0, 0.0, , 2.20609998703003, 0.0, 1.67999994754791, 4.86687707901001, 7.0, 3.13499999046326, 6.0, 28.3619003295898, 1.0, 13.0 -CC(Cl)(Cl)Cl, 2.0, 0.0, 5.0, 4.0, 0.0, , 2.02929997444153, 0.0, 1.35000002384186, 4.11805868148804, 0.0, 2.46900010108948, 0.0, 26.2173004150391, 0.0, 8.0 -Cc1cccc(Cl)n1, 0.0, 6.0, 0.0, 8.0, 0.0, , 0.973200023174286, 0.0, 1.89999997615814, 0.94711822271347, 6.0, 2.37800002098083, 6.0, 11.8346996307373, 0.0, 14.0 -ClC(=C(Cl)Cl)Cl, 2.0, 0.0, 6.0, 5.0, 0.0, , 2.42880010604858, 0.0, 1.24000000953674, 5.89906930923462, 2.0, 3.02600002288818, 0.0, 30.9454002380371, 0.0, 6.0 -CCC(C)(O)CC, 5.0, 0.0, 7.0, 6.0, 0.0, , -0.779100000858307, 2.0, 2.00999999046326, 0.606996834278107, 0.0, 1.51699995994568, 0.0, 28.2206993103027, 1.0, 21.0 -c1ccc2ccccc2c1, 0.0, 11.0, 0.0, 11.0, 1.0, , 0.0, 0.0, 2.55999994277954, 0.0, 10.0, 5.93800020217896, 10.0, 0.0, 0.0, 18.0 -CCNCC, 2.0, 0.0, 5.0, 4.0, 0.0, , 0.284999996423721, 2.0, 1.78999996185303, 0.0812250003218651, 0.0, 0.670000016689301, 0.0, 23.2810001373291, 1.0, 16.0 -N#Cc1cc(Cl)c(O)c(Cl)c1, 0.0, 6.0, 2.0, 11.0, 0.0, , 1.06299996376038, 0.0, 1.78999996185303, 1.12996900081635, 9.0, 1.37300002574921, 6.0, 19.9944000244141, 1.0, 14.0 -O=Cc1ccccc1, 0.0, 6.0, 2.0, 8.0, 0.0, , -0.192399993538857, 1.0, 2.11999988555908, 0.0370177589356899, 8.0, 3.07999992370605, 6.0, 6.29390001296997, 0.0, 14.0 -Nc1ccc(Cl)c(Cl)c1, 0.0, 6.0, 0.0, 9.0, 0.0, , 0.738699972629547, 0.0, 1.78999996185303, 0.545677661895752, 7.0, 1.95799994468689, 6.0, 15.4533004760742, 1.0, 14.0 -C=CCC#N, 4.0, 0.0, 5.0, 4.0, 0.0, , 0.77700001001358, 1.0, 1.78999996185303, 0.603729009628296, 2.0, 0.675999999046326, 0.0, 20.8950004577637, 0.0, 10.0 -O.[Na+].[O-]C1=NS(=O)(=O)c2ccccc12, 0.0, 6.0, 0.0, 13.0, , , , 0.0, 1.46000003814697, , 12.0, , 6.0, , 1.0, 20.0 -CC(CC)C=O, 4.0, 0.0, 6.0, 5.0, 0.0, , -0.134299993515015, 2.0, 1.89999997615814, 0.0180364903062582, 1.0, 1.44900000095367, 0.0, 24.4582996368408, 0.0, 16.0 -[Sn].[CH2]CCC.[CH2]CCC.[CH2]CCC.[CH2]CCC.[H].[H], 4.0, 0.0, 4.0, 12.0, 1.0, , -1.89359998703003, 4.0, 3.10999989509583, 3.58572101593018, 0.0, 10.46399974823, 0.0, 70.4823989868164, 0.0, 61.0 -CCOC(=O)CC(=O)OCC, 3.0, 0.0, 11.0, 10.0, 0.0, , 0.558000028133392, 6.0, 1.78999996185303, 0.311363995075226, 3.0, 1.18900001049042, 0.0, 37.1136016845703, 0.0, 23.0 -CC(=O)c1ccccc1, 2.0, 6.0, 3.0, 9.0, 0.0, , -0.253899991512299, 1.0, 2.23000001907349, 0.0644652098417282, 8.0, 2.93099999427795, 6.0, 10.7704000473022, 0.0, 17.0 -Fc1c(N)c(F)c(F)c(F)c1F, 0.0, 6.0, 0.0, 12.0, 0.0, , 1.64859998226166, 0.0, 1.46000003814697, 2.71788191795349, 7.0, 1.56099998950958, 6.0, 8.5846004486084, 1.0, 14.0 -Oc1ccccc1, 0.0, 6.0, 0.0, 7.0, 0.0, , -0.460299998521805, 0.0, 2.00999999046326, 0.211876094341278, 7.0, 2.04399991035461, 6.0, 2.56459999084473, 1.0, 13.0 -CCOc1ccc(C=O)cc1, 2.0, 6.0, 3.0, 11.0, 0.0, , 0.00620000017806888, 3.0, 2.23000001907349, 3.84400009352248e-05, 9.0, 2.42600011825562, 6.0, 17.9034996032715, 0.0, 21.0 -Clc1ccc(C(=N)O)c(Cl)c1, 0.0, 6.0, 2.0, 11.0, 0.0, , 1.40699994564056, 1.0, 1.78999996185303, 1.97964894771576, 9.0, 2.63100004196167, 6.0, 19.7075996398926, 2.0, 16.0 -CN1CCCC1c1cccnc1.OS(=O)(=O)O, 0.0, 6.0, 5.0, 17.0, 0.0, , -1.1570999622345, 1.0, 1.78999996185303, 1.33888041973114, 6.0, -0.279000014066696, 6.0, 35.7252006530762, 2.0, 33.0 -Oc1ccc(cc1)N(=O)=O, 0.0, 6.0, 2.0, 10.0, 0.0, , -0.506900012493134, 1.0, 1.67999994754791, 0.256947606801987, 10.0, 1.72000002861023, 6.0, 5.45039987564087, 1.0, 15.0 -CCCCOC(=O)CCCCC(=O)OCCCC, 6.0, 0.0, 18.0, 17.0, 1.0, , -1.71480000019073, 13.0, 2.55999994277954, 2.94053912162781, 3.0, 3.34800004959106, 0.0, 60.3731994628906, 0.0, 44.0 -C=CCc1ccccc1O, 3.0, 6.0, 3.0, 10.0, 0.0, , 0.568400025367737, 2.0, 2.33999991416931, 0.323078572750092, 7.0, 2.92799997329712, 6.0, 17.4664001464844, 1.0, 20.0 -O=Cc1cc(Br)ccc1O, 0.0, 6.0, 2.0, 10.0, 0.0, , 0.236100003123283, 1.0, 1.89999997615814, 0.0557432100176811, 9.0, 2.34699988365173, 6.0, 17.4575996398926, 1.0, 15.0 -OCC/C=C\CC, 6.0 6.0, 0.0 0.0, 7.0 7.0, 6.0 6.0, 0.0 0.0, , -0.505599975585938 -0.505599975585938, 3.0 3.0, 2.00999999046326 2.00999999046326, 0.255631357431412 0.255631357431412, 2.0 2.0, 1.47300004959106 1.47300004959106, 0.0 0.0, 29.3173007965088 29.3173007965088, 1.0 1.0, 19.0 19.0 -ClCC#N, 2.0, 0.0, 4.0, 3.0, 0.0, , 0.577199995517731, 0.0, 1.46000003814697, 0.3331598341465, 1.0, 0.26800000667572, 0.0, 16.37619972229, 0.0, 6.0 -CN=C(O)Oc1ccccc1OC(C)C, 0.0, 6.0, 5.0, 15.0, 0.0, , 0.133300006389618, 4.0, 2.23000001907349, 0.0177688896656036, 11.0, 3.23600006103516, 6.0, 32.0586013793945, 1.0, 30.0 -C#CCN(CC#C)CC#C, 3.0, 0.0, 10.0, 9.0, 0.0, , 2.34270000457764, 3.0, 2.33999991416931, 5.48824310302734, 2.0, 0.866999983787537, 0.0, 40.3272018432617, 0.0, 19.0 -CC(O)(CC)C#C, 5.0, 0.0, 7.0, 6.0, 0.0, , 0.222499996423721, 1.0, 2.00999999046326, 0.0495062507688999, 2.0, 0.763000011444092, 0.0, 27.1746006011963, 1.0, 17.0 -O=N(=O)c1ccc(N)c(Cl)c1, 0.0, 6.0, 3.0, 11.0, 0.0, , -0.0522000007331371, 1.0, 1.57000005245209, 0.00272484007291496, 10.0, 1.74899995326996, 6.0, 12.72350025177, 1.0, 16.0 -[Na+].CCCC(C)C1(CC=C)C(=NC(=O)N=C1O)[O-], 5.0, 0.0, 5.0, 17.0, 0.0, , , 5.0, 2.11999988555908, , 8.0, 3.2720000743866, 0.0, , 1.0, 35.0 -N#Cc1ccccc1C(F)(F)F, 0.0, 6.0, 3.0, 12.0, 0.0, , 1.1327999830246, 1.0, 1.89999997615814, 1.28323578834534, 8.0, 3.6800000667572, 6.0, 12.6331996917725, 0.0, 16.0 -CCC(C)O, 4.0, 0.0, 5.0, 4.0, 0.0, , -0.696099996566772, 1.0, 1.78999996185303, 0.484555214643478, 0.0, 0.741999983787537, 0.0, 20.6714992523193, 1.0, 15.0 -O=N(=O)c1ncccc1O, 0.0, 6.0, 3.0, 10.0, 0.0, , -0.506900012493134, 1.0, 1.46000003814697, 0.256947606801987, 10.0, 1.35899996757507, 6.0, 5.45039987564087, 1.0, 14.0 -COc1cc(OC)ccc1C=O, 0.0, 6.0, 2.0, 12.0, 0.0, , -0.296000003814697, 3.0, 2.11999988555908, 0.0876159965991974, 10.0, 1.55900001525879, 6.0, 20.925500869751, 0.0, 22.0 -Cc1ccccn1, 0.0, 6.0, 0.0, 7.0, 0.0, , 0.439500004053116, 0.0, 2.00999999046326, 0.193160250782967, 6.0, 1.89699995517731, 6.0, 5.73250007629395, 0.0, 14.0 -O=Cc1ccccc1F, 0.0, 6.0, 2.0, 9.0, 0.0, , 0.287299990653992, 1.0, 2.00999999046326, 0.082541286945343, 8.0, 2.61700010299683, 6.0, 7.16639995574951, 0.0, 14.0 -O=Cc1cc(Br)cc(Br)c1O, 0.0, 6.0, 2.0, 11.0, 0.0, , 1.12489998340607, 1.0, 1.78999996185303, 1.26540005207062, 9.0, 2.78099989891052, 6.0, 26.0566997528076, 1.0, 15.0 -[Cl-].CC[N+](CC)(CC)Cc1ccccc1, 2.0, 6.0, 8.0, 14.0, 0.0, , , 5.0, 2.67000007629395, , 6.0, 4.56099987030029, 6.0, , 0.0, 37.0 -CCCCCCCO, 7.0, 0.0, 8.0, 7.0, 0.0, , -1.83739995956421, 5.0, 2.11999988555908, 3.37603878974915, 0.0, 2.55800008773804, 0.0, 27.7334995269775, 1.0, 24.0 -c1ccco1, 0.0, 5.0, 0.0, 5.0, 0.0, , -0.154100000858307, 0.0, 1.78999996185303, 0.0237468108534813, 5.0, 1.01800000667572, 5.0, 1.61909997463226, 0.0, 9.0 -FC(F)C(F)(F)C(C)(C)O, 4.0, 0.0, 10.0, 9.0, 0.0, , 1.22920000553131, 2.0, 1.46000003814697, 1.5109326839447, 0.0, 2.16799998283386, 0.0, 26.5454998016357, 1.0, 18.0 -ClC(CCl)C=C, 4.0, 0.0, 6.0, 5.0, 0.0, , 2.15729999542236, 2.0, 1.67999994754791, 4.65394306182861, 2.0, 2.02500009536743, 0.0, 29.4885005950928, 0.0, 12.0 -CCOCC, 2.0, 0.0, 5.0, 4.0, 0.0, , 0.55129998922348, 2.0, 1.78999996185303, 0.303931683301926, 0.0, 0.86599999666214, 0.0, 21.6000995635986, 0.0, 15.0 -ClC=C(Cl)Cl, 2.0, 0.0, 5.0, 4.0, 0.0, , 1.74279999732971, 0.0, 1.35000002384186, 3.03735184669495, 2.0, 2.64199995994568, 0.0, 25.2621994018555, 0.0, 6.0 -CCCC(=O)C, 5.0, 0.0, 6.0, 5.0, 0.0, , -0.455799996852875, 2.0, 1.89999997615814, 0.207753643393517, 1.0, 1.00699996948242, 0.0, 24.1298999786377, 0.0, 16.0 -CCCCCOCCCCC, 5.0, 0.0, 11.0, 10.0, 0.0, , -1.75629997253418, 8.0, 2.45000004768372, 3.08458971977234, 0.0, 3.85800004005432, 0.0, 40.3105010986328, 0.0, 33.0 -C#CC(C)(O)C(C)C, 5.0, 0.0, 8.0, 7.0, 0.0, , 1.0320999622345, 1.0, 2.11999988555908, 1.06523036956787, 2.0, 1.05999994277954, 0.0, 32.6320991516113, 1.0, 20.0 -COP(=S)(OC)SCn1nnc2ccccc2c1=O, 0.0, 6.0, 8.0, 20.0, 0.0, , 0.0930999964475632, 5.0, 1.57000005245209, 0.00866760965436697, 11.0, 3.60999989509583, 6.0, 55.1116981506348, 2.0, 33.0 -N1CCN(CC1)Cc1ccccc1, 0.0, 6.0, 0.0, 14.0, 0.0, , -0.349200010299683, 2.0, 2.45000004768372, 0.121940642595291, 6.0, 2.375, 6.0, 29.7590007781982, 1.0, 29.0 -C=CCCCCCCC=C, 10.0, 0.0, 10.0, 9.0, 1.0, , 0.774200022220612, 7.0, 2.55999994277954, 0.599385619163513, 2.0, 5.2979998588562, 0.0, 40.8443984985352, 0.0, 28.0 -CCCCCCBr, 6.0, 0.0, 7.0, 6.0, 0.0, , -0.200299993157387, 4.0, 2.00999999046326, 0.0401200912892818, 0.0, 3.80100011825562, 0.0, 30.8563995361328, 0.0, 20.0 -C#CC(O)(c1ccccc1)c1ccccc1, 3.0, 12.0, 4.0, 17.0, 1.0, , 0.0197000000625849, 2.0, 3.0, 0.000388090003980324, 6.0, 5.375, 12.0, 12.631799697876, 1.0, 28.0 -c1ccc2cccnc2c1, 0.0, 11.0, 0.0, 11.0, 0.0, , 0.0, 0.0, 2.33999991416931, 0.0, 10.0, 3.02800011634827, 10.0, 0.0, 0.0, 17.0 -CCCCOP(=O)(OCCCC)OCCCC, 4.0, 0.0, 17.0, 16.0, 1.0, , -1.63800001144409, 12.0, 2.23000001907349, 2.68304395675659, 5.0, 3.35999989509583, 0.0, 60.3110008239746, 0.0, 44.0 -O=N(=O)c1ccc(C)c(c1)N(=O)=O, 0.0, 6.0, 3.0, 13.0, 0.0, , 0.548799991607666, 2.0, 1.57000005245209, 0.301181435585022, 12.0, 2.68199992179871, 6.0, 11.273699760437, 0.0, 19.0 -ClCCCCCl, 4.0, 0.0, 6.0, 5.0, 0.0, , 0.935800015926361, 3.0, 1.67999994754791, 0.875721633434296, 0.0, 2.45600008964539, 0.0, 26.4787998199463, 0.0, 14.0 -CC(=O)C(C)(C)C, 4.0, 0.0, 7.0, 6.0, 0.0, , 1.30229997634888, 1.0, 2.00999999046326, 1.69598531723022, 1.0, 0.931999981403351, 0.0, 29.8971996307373, 0.0, 19.0 -CCc1ccc(N)cc1, 2.0, 6.0, 2.0, 9.0, 0.0, , -0.442999988794327, 1.0, 2.23000001907349, 0.19624899327755, 7.0, 2.86899995803833, 6.0, 14.5726003646851, 1.0, 20.0 -ClCC(=C)CCl, 3.0, 0.0, 6.0, 5.0, 0.0, , 2.02369999885559, 2.0, 1.67999994754791, 4.09536170959473, 2.0, 1.47800004482269, 0.0, 29.5827007293701, 0.0, 12.0 -CCCCCC=O, 6.0, 0.0, 7.0, 6.0, 0.0, , -0.970300018787384, 4.0, 2.00999999046326, 0.941482067108154, 1.0, 2.29399991035461, 0.0, 25.4766006469727, 0.0, 19.0 -CC(C)CC(=O)C, 5.0, 0.0, 7.0, 6.0, 0.0, , 0.353799998760223, 2.0, 2.00999999046326, 0.125174432992935, 1.0, 1.51499998569489, 0.0, 29.5874004364014, 0.0, 19.0 -O=c1oc2ccccc2c(O)c1Cc1c(=O)oc2ccccc2c1O, 0.0, 12.0, 0.0, 28.0, 0.0, , -1.43060004711151, 2.0, 2.89000010490417, 2.04661631584167, 9.0, 2.73000001907349, 12.0, 36.617000579834, 2.0, 41.0 -CCOC(=O)c1ccccc1O, 2.0, 6.0, 5.0, 12.0, 0.0, , -0.198699995875359, 3.0, 2.11999988555908, 0.0394816882908344, 10.0, 2.4539999961853, 6.0, 18.8467998504639, 1.0, 22.0 -Cn1cnc2c1c(=O)n(C)c(=O)n2C, 0.0, 5.0, 0.0, 15.0, 0.0, , -0.431100010871887, 0.0, 1.67999994754791, 0.185847207903862, 6.0, -0.625, 0.0, 34.872200012207, 1.0, 24.0 -OC(C(F)(F)F)C(F)(F)F, 3.0, 0.0, 10.0, 9.0, 0.0, , 1.68550002574921, 2.0, 1.01999998092651, 2.84091019630432, 0.0, 2.38800001144409, 0.0, 18.8316993713379, 1.0, 12.0 -CCOc1cc(C=O)ccc1O, 2.0, 6.0, 3.0, 12.0, 0.0, , -0.454100012779236, 3.0, 2.11999988555908, 0.206206813454628, 10.0, 1.46300005912781, 6.0, 20.4680995941162, 1.0, 22.0 -Nc1ccccc1Cl, 0.0, 6.0, 0.0, 8.0, 0.0, , -0.00559999980032444, 0.0, 1.89999997615814, 3.13599994115066e-05, 7.0, 1.86199998855591, 6.0, 9.83769989013672, 1.0, 14.0 -C1C2CC3CC1CC(C2)C3, 0.0, 0.0, 0.0, 12.0, 0.0, , -0.850000023841858, 0.0, 2.55999994277954, 0.722500026226044, 0.0, 4.76599979400635, 0.0, 40.4035987854004, 0.0, 26.0 -CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl, 2.0, 6.0, 9.0, 18.0, 0.0, , 3.52810001373291, 6.0, 1.46000003814697, 12.4474897384644, 11.0, 4.21600008010864, 6.0, 56.3139991760254, 0.0, 29.0 -CC(=O)c1cccn1C, 2.0, 5.0, 3.0, 9.0, 0.0, , -0.138400003314018, 1.0, 2.00999999046326, 0.0191545598208904, 7.0, 0.950999975204468, 5.0, 19.3651008605957, 0.0, 18.0 -CSCCCCCCSC, 6.0, 0.0, 10.0, 9.0, 0.0, , 0.256999999284744, 7.0, 2.11999988555908, 0.0660490021109581, 0.0, 3.71399998664856, 0.0, 48.0512008666992, 0.0, 28.0 -Brc1ccccc1Br, 0.0, 6.0, 0.0, 8.0, 0.0, , 1.77760004997253, 0.0, 1.89999997615814, 3.15986180305481, 6.0, 3.66400003433228, 6.0, 17.1982002258301, 0.0, 12.0 -CCCCBr, 4.0, 0.0, 5.0, 4.0, 0.0, , 0.375699996948242, 2.0, 1.78999996185303, 0.141150489449501, 0.0, 2.66300010681152, 0.0, 25.0331993103027, 0.0, 14.0 -Cc1cccc(c1)N(=O)=O, 0.0, 6.0, 2.0, 10.0, 0.0, , 0.595399975776672, 1.0, 1.89999997615814, 0.354501157999039, 9.0, 3.21700000762939, 6.0, 8.38790035247803, 0.0, 17.0 -Clc1cc(Cl)c(Cl)c(N)c1Cl, 0.0, 6.0, 0.0, 11.0, 0.0, , 2.22729992866516, 0.0, 1.57000005245209, 4.96086549758911, 7.0, 2.15000009536743, 6.0, 26.6844997406006, 1.0, 14.0 -COc1cccc(O)c1, 0.0, 6.0, 2.0, 9.0, 0.0, , -0.512099981307983, 1.0, 2.00999999046326, 0.262246400117874, 8.0, 1.38900005817413, 6.0, 9.88039970397949, 1.0, 17.0 -CC(O)CN, 3.0, 0.0, 5.0, 4.0, 0.0, , -1.19770002365112, 1.0, 1.57000005245209, 1.43448531627655, 0.0, -0.814999997615814, 0.0, 20.7954998016357, 2.0, 14.0 -IC(I)I, 0.0, 0.0, 4.0, 3.0, 0.0, , 0.718400001525879, 0.0, 1.24000000953674, 0.51609855890274, 0.0, 3.68799996376038, 0.0, 45.6068992614746, 0.0, 5.0 -CC(C)OC(C)C, 3.0, 0.0, 7.0, 6.0, 0.0, , -0.0496999993920326, 2.0, 2.00999999046326, 0.00247009005397558, 0.0, 1.78600001335144, 0.0, 32.0097007751465, 0.0, 21.0 -CCCCOC(=O)C, 4.0, 0.0, 8.0, 7.0, 0.0, , -0.594299972057343, 4.0, 1.89999997615814, 0.35319247841835, 3.0, 1.59099996089935, 0.0, 28.1501998901367, 0.0, 20.0 -O1COCOC1, 0.0, 0.0, 0.0, 6.0, 0.0, , -0.445800006389618, 0.0, 1.46000003814697, 0.198737636208534, 0.0, -0.158999994397163, 0.0, 17.5590000152588, 0.0, 12.0 -CCCCCCC1CCC(=O)O1, 6.0, 0.0, 6.0, 12.0, 0.0, , -1.78340005874634, 5.0, 2.33999991416931, 3.18051552772522, 3.0, 3.31299996376038, 0.0, 37.6071014404297, 0.0, 30.0 -Oc1ccc(/N=N/c2ccccc2)cc1, 0.0, 12.0, 2.0, 16.0, 0.0, , -0.460299998521805, 2.0, 2.45000004768372, 0.211876094341278, 15.0, 4.92600011825562, 12.0, 2.56459999084473, 1.0, 25.0 -CCCCCCOc1ccc(N)cc1, 6.0, 6.0, 7.0, 14.0, 0.0, , -1.99310004711151, 6.0, 2.55999994277954, 3.97244763374329, 8.0, 3.80999994277954, 6.0, 28.0984992980957, 1.0, 33.0 -Cc1oc(C)c(C)n1, 0.0, 5.0, 0.0, 8.0, 0.0, , 0.776199996471405, 0.0, 1.89999997615814, 0.602486431598663, 0.0, 1.61300003528595, 0.0, 18.9827995300293, 1.0, 17.0 -O=P(c1ccccc1)(c1ccccc1)c1ccccc1, 0.0, 18.0, 2.0, 22.0, 1.0, , -0.959200024604797, 3.0, 3.22000002861023, 0.920064628124237, 20.0, 6.92700004577637, 18.0, 6.97349977493286, 0.0, 35.0 -O=C/C=C/c1ccc(cc1)N(C)C, 3.0, 6.0, 4.0, 13.0, 0.0, , 0.386500000953674, 3.0, 2.45000004768372, 0.149382248520851, 11.0, 2.52900004386902, 6.0, 30.828800201416, 0.0, 26.0 -CCOC(=O)c1ccc(N)cc1, 2.0, 6.0, 5.0, 12.0, 0.0, , -0.488299995660782, 3.0, 2.11999988555908, 0.23843689262867, 10.0, 1.74699997901917, 6.0, 20.5042991638184, 1.0, 23.0 -OCCOc1ccccc1, 2.0, 6.0, 4.0, 10.0, 0.0, , -0.591199994087219, 3.0, 2.11999988555908, 0.349517434835434, 7.0, 1.85399997234344, 6.0, 13.608099937439, 1.0, 20.0 -ClCC(Cl)Cl, 2.0, 0.0, 5.0, 4.0, 0.0, , 1.95550000667572, 1.0, 1.35000002384186, 3.8239803314209, 0.0, 2.15799999237061, 0.0, 25.7096996307373, 0.0, 8.0 -C#CC1(O)CCCCC1, 2.0, 0.0, 2.0, 9.0, 0.0, , -0.333099991083145, 0.0, 2.23000001907349, 0.110955610871315, 2.0, 1.35000002384186, 0.0, 30.2702007293701, 1.0, 21.0 -OCCN(CCO)c1ccccc1, 2.0, 6.0, 7.0, 13.0, 0.0, , -0.861000001430511, 5.0, 2.23000001907349, 0.7413210272789, 7.0, 1.18799996376038, 6.0, 26.8759994506836, 2.0, 28.0 -CCc1cccc(CC)c1, 2.0, 6.0, 2.0, 10.0, 1.0, , 0.61379998922348, 2.0, 2.55999994277954, 0.376750439405441, 6.0, 5.84600019454956, 6.0, 20.701000213623, 0.0, 24.0 -O=Cc1ccc(Cl)cc1Cl, 0.0, 6.0, 2.0, 10.0, 0.0, , 1.29620003700256, 1.0, 1.89999997615814, 1.68013441562653, 8.0, 2.63899993896484, 6.0, 17.5251007080078, 0.0, 14.0 -Cl.ClCCCN(C)C, 3.0, 0.0, 7.0, 6.0, 0.0, , 0.697300016880035, 3.0, 1.67999994754791, 0.486227303743362, 0.0, 1.69799995422363, 0.0, 32.2430000305176, 0.0, 21.0 -CCOP(=S)(OCC)Oc1ccc(cc1)S(=O)C, 2.0, 6.0, 9.0, 18.0, 0.0, , 1.08689999580383, 7.0, 1.89999997615814, 1.18135166168213, 13.0, 2.77699995040894, 6.0, 53.8424987792969, 0.0, 35.0 -CC(=Nc1ccccc1O)O, 2.0, 6.0, 4.0, 11.0, 0.0, , -0.532000005245209, 1.0, 2.00999999046326, 0.28302401304245, 10.0, 1.66600000858307, 6.0, 16.4654006958008, 2.0, 20.0 -[Na+].CCCC(C)C1(CC)C(=NC(=S)N=C1O)[O-], 5.0, 0.0, 5.0, 16.0, 0.0, , , 4.0, 2.00999999046326, , 8.0, 2.61400008201599, 0.0, , 1.0, 34.0 -OC(=Nc1ccc(Cl)c(Cl)c1)N(C)C, 0.0, 6.0, 6.0, 14.0, 0.0, , 1.61870002746582, 2.0, 1.89999997615814, 2.62018966674805, 10.0, 3.28600001335144, 6.0, 33.6021003723145, 1.0, 24.0 -CCCCCC(=O)C, 7.0, 0.0, 8.0, 7.0, 0.0, , -1.03180003166199, 4.0, 2.11999988555908, 1.06461119651794, 1.0, 2.14499998092651, 0.0, 29.9531002044678, 0.0, 22.0 -O=Cc1ccc(cc1)C(C)C, 0.0, 6.0, 2.0, 11.0, 0.0, , 0.380499988794327, 2.0, 2.45000004768372, 0.144780248403549, 8.0, 4.48000001907349, 6.0, 20.5617008209229, 0.0, 23.0 -Fc1ccc(cc1)N(=O)=O, 0.0, 6.0, 2.0, 10.0, 0.0, , 0.433099985122681, 1.0, 1.67999994754791, 0.187575608491898, 9.0, 2.64199995994568, 6.0, 3.75830006599426, 0.0, 14.0 -ClC(=C(Cl)C(=C(Cl)Cl)Cl)Cl, 4.0, 0.0, 10.0, 9.0, 0.0, , 3.6340000629425, 1.0, 1.24000000953674, 13.2059564590454, 4.0, 4.4520001411438, 0.0, 50.6963996887207, 0.0, 10.0 -CCSCCSP(=S)(OCC)OCC, 2.0, 0.0, 14.0, 13.0, 0.0, , 3.03049993515015, 9.0, 1.67999994754791, 9.18393039703369, 4.0, 4.16699981689453, 0.0, 72.6323013305664, 0.0, 33.0 -CC12CCC(CC1)C(C)(C)O2, 0.0, 0.0, 0.0, 12.0, 0.0, , 1.31089997291565, 0.0, 2.45000004768372, 1.71845877170563, 0.0, 2.59500002861023, 0.0, 44.032600402832, 0.0, 29.0 -O=CN(c1ccccc1)c1ccccc1, 0.0, 12.0, 3.0, 16.0, 0.0, , -0.703700006008148, 3.0, 2.67000007629395, 0.495193690061569, 15.0, 4.7020001411438, 12.0, 8.79389953613281, 0.0, 26.0 -CCCCCCCCCCCCN, 12.0, 0.0, 13.0, 12.0, 1.0, , -3.56699991226196, 10.0, 2.67000007629395, 12.7234888076782, 0.0, 5.33599996566772, 0.0, 43.9490013122559, 1.0, 40.0 -CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1, 3.0, 0.0, 3.0, 24.0, 1.0, , 1.37730002403259, 2.0, 3.44000005722046, 1.89695525169373, 4.0, 6.11299991607666, 0.0, 90.3136978149414, 1.0, 52.0 -COc1cc2c(OCC3Oc4c(ccc5O[C@H](Cc45)C(=C)C)C(=O)[C@@H]23)cc1OC, 0.0, 12.0, 2.0, 33.0, 0.0, , 0.152700006961823, 3.0, 3.32999992370605, 0.0233172904700041, 10.0, 2.07599997520447, 12.0, 59.2591018676758, 0.0, 51.0 -CCc1ccc(C)nc1, 2.0, 6.0, 2.0, 9.0, 0.0, , 0.746399998664856, 1.0, 2.23000001907349, 0.5571129322052, 6.0, 2.57800006866455, 6.0, 16.0830001831055, 0.0, 20.0 -CN(C)N, 0.0, 0.0, 4.0, 3.0, 0.0, , -0.377700001001358, 0.0, 1.46000003814697, 0.142657294869423, 2.0, -1.38499999046326, 0.0, 19.5755004882812, 1.0, 12.0 -C#CC(C)(O)CCC(C)C, 7.0, 0.0, 10.0, 9.0, 0.0, , 1.54330003261566, 3.0, 2.33999991416931, 2.38177490234375, 2.0, 2.40899991989136, 0.0, 41.535701751709, 1.0, 26.0 -Cc1ccccc1C, 0.0, 6.0, 0.0, 8.0, 0.0, , 1.28400003910065, 0.0, 2.33999991416931, 1.64865601062775, 6.0, 4.70800018310547, 6.0, 11.0041999816895, 0.0, 18.0 -O=S(c1ccccc1)c1ccccc1, 0.0, 12.0, 2.0, 15.0, 0.0, , -0.521200001239777, 2.0, 2.55999994277954, 0.271649450063705, 14.0, 3.40799999237061, 12.0, 9.16520023345947, 0.0, 24.0 -O=Cc1ccc(cc1)N(C)C, 0.0, 6.0, 2.0, 11.0, 0.0, , 0.0253999996930361, 2.0, 2.23000001907349, 0.000645159976556897, 9.0, 2.0460000038147, 6.0, 20.5853004455566, 0.0, 22.0 -[N-]N=N.[Na+], 0.0, 0.0, 3.0, 2.0, 0.0, , , 0.0, 1.01999998092651, , 3.0, -1.67900002002716, 0.0, , 1.0, 6.0 -c1ccc2c(c1)oc1ccccc21, 0.0, 15.0, 0.0, 15.0, 0.0, , -0.154100000858307, 0.0, 2.67000007629395, 0.0237468108534813, 13.0, 4.27400016784668, 12.0, 1.61909997463226, 0.0, 21.0 -[Cl-].C[N+](C)(C)C, 0.0, 0.0, 5.0, 4.0, 0.0, , , 0.0, 1.67999994754791, , 0.0, 0.38400000333786, 0.0, , 0.0, 18.0 -NCCCN1CCN(CCCN)CC1, 3.0, 0.0, 4.0, 14.0, 0.0, , -1.95659995079041, 6.0, 2.11999988555908, 3.8282835483551, 0.0, -1.12999999523163, 0.0, 57.7610015869141, 2.0, 38.0 -[Na+].CCCC(C)C1(CC)C(=NC(=O)N=C1O)[O-], 5.0, 0.0, 5.0, 16.0, 0.0, , , 4.0, 2.00999999046326, , 8.0, 3.06900000572205, 0.0, , 1.0, 34.0 -OC(=N)c1c(Cl)cccc1Cl, 0.0, 6.0, 3.0, 11.0, 0.0, , 1.40699994564056, 1.0, 1.78999996185303, 1.97964894771576, 9.0, 2.63100004196167, 6.0, 19.7075996398926, 2.0, 16.0 -O=N(=O)c1cc(N(=O)=O)c(Cl)cc1Cl, 0.0, 6.0, 3.0, 14.0, 0.0, , 1.39540004730225, 2.0, 1.24000000953674, 1.94714117050171, 12.0, 2.76200008392334, 6.0, 17.002799987793, 0.0, 16.0 -O=Cc1cccnc1, 0.0, 6.0, 2.0, 8.0, 0.0, , -0.192399993538857, 1.0, 1.89999997615814, 0.0370177589356899, 8.0, 1.05099999904633, 6.0, 6.29390001296997, 0.0, 13.0 -O=N(=O)c1ccc(cc1)Oc1ccccc1, 0.0, 12.0, 3.0, 17.0, 0.0, , -0.200699999928474, 3.0, 2.33999991416931, 0.0402804911136627, 16.0, 4.78200006484985, 12.0, 4.5048999786377, 0.0, 25.0 -c1ccc(cc1)Oc1ccccc1, 0.0, 12.0, 0.0, 14.0, 1.0, , -0.154100000858307, 2.0, 2.67000007629395, 0.0237468108534813, 13.0, 5.10599994659424, 12.0, 1.61909997463226, 0.0, 23.0 -Oc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C, 0.0, 6.0, 3.0, 19.0, 1.0, , 4.20830011367798, 3.0, 3.32999992370605, 17.709789276123, 7.0, 7.6399998664856, 6.0, 59.9449996948242, 1.0, 49.0 -CCCCCC, 6.0, 0.0, 6.0, 5.0, 0.0, , -1.04939997196198, 3.0, 2.11999988555908, 1.10124039649963, 0.0, 3.75399994850159, 0.0, 23.4437999725342, 0.0, 20.0 -CCOC(=O)c1ccccc1C(=O)OCC, 2.0, 6.0, 5.0, 16.0, 0.0, , 0.52319997549057, 6.0, 2.33999991416931, 0.273738235235214, 12.0, 3.1800000667572, 6.0, 32.5643997192383, 0.0, 30.0 -CN=C(O)ON=CC(C)(C)SC, 3.0, 0.0, 12.0, 11.0, 0.0, , 1.48800003528595, 4.0, 1.67999994754791, 2.21414399147034, 6.0, 2.26799988746643, 0.0, 50.0533981323242, 1.0, 26.0 -COc1cccc(OC)c1C, 0.0, 6.0, 2.0, 11.0, 0.0, , 0.538399994373322, 2.0, 2.23000001907349, 0.28987455368042, 8.0, 2.01999998092651, 6.0, 20.1336994171143, 0.0, 23.0 -CCOC(=O)C, 2.0, 0.0, 6.0, 5.0, 0.0, , 0.271499991416931, 2.0, 1.67999994754791, 0.0737122520804405, 3.0, 0.663999974727631, 0.0, 21.706600189209, 0.0, 14.0 -Cc1ccncc1, 0.0, 6.0, 0.0, 7.0, 0.0, , 0.642000019550323, 0.0, 2.00999999046326, 0.412164002656937, 6.0, 1.72300004959106, 6.0, 5.50209999084473, 0.0, 14.0 -Oc1ccc(Cl)cc1, 0.0, 6.0, 0.0, 8.0, 0.0, , 0.284000009298325, 0.0, 1.89999997615814, 0.080655999481678, 7.0, 1.92900002002716, 6.0, 8.18019962310791, 1.0, 13.0 -C#CC(C)(C)O, 4.0, 0.0, 6.0, 5.0, 0.0, , 0.898699998855591, 0.0, 1.89999997615814, 0.807661712169647, 2.0, 0.405000001192093, 0.0, 24.0967998504639, 1.0, 14.0 -c1ccc(cc1)Nc1ccccc1, 0.0, 12.0, 0.0, 14.0, 0.0, , -0.420399993658066, 2.0, 2.67000007629395, 0.176736161112785, 13.0, 4.90999984741211, 12.0, 3.29999995231628, 1.0, 24.0 -NCC(C)(C)C, 3.0, 0.0, 6.0, 5.0, 0.0, , 0.817900002002716, 1.0, 1.89999997615814, 0.668960392475128, 0.0, 0.907000005245209, 0.0, 28.0611000061035, 1.0, 19.0 -[Na+].OC(=O)c1ccccc1[O-], 0.0, 6.0, 3.0, 10.0, 0.0, , , 1.0, 1.78999996185303, , 10.0, 1.71000003814697, 6.0, , 1.0, 16.0 -COS(=O)(=O)[O-].C[N+](C)(C)c1ccccc1, 0.0, 6.0, 6.0, 15.0, 0.0, , -2.22160005569458, 2.0, 1.89999997615814, 4.93550634384155, 7.0, 0.619000017642975, 6.0, 32.7785987854004, 0.0, 33.0 -Clc1ccc(C(=O)C)c(Cl)c1, 0.0, 6.0, 2.0, 11.0, 0.0, , 1.23469996452332, 1.0, 2.00999999046326, 1.52448403835297, 8.0, 2.49000000953674, 6.0, 22.0016002655029, 0.0, 17.0 -Cc1cc(C)c(O)c(C)c1, 0.0, 6.0, 0.0, 10.0, 0.0, , 1.46570003032684, 0.0, 2.33999991416931, 2.14827656745911, 7.0, 2.59100008010864, 6.0, 19.0708999633789, 1.0, 22.0 -CC(=O)c1ccncc1, 2.0, 6.0, 3.0, 9.0, 0.0, , -0.253899991512299, 1.0, 2.00999999046326, 0.0644652098417282, 8.0, 0.90200001001358, 6.0, 10.7704000473022, 0.0, 16.0 -CCC(=Nc1ccc(Cl)c(Cl)c1)O, 3.0, 6.0, 5.0, 13.0, 0.0, , 1.49310004711151, 2.0, 2.00999999046326, 2.22934770584106, 9.0, 3.07399988174438, 6.0, 30.1555004119873, 1.0, 22.0 -CCN(CC)C1CCCCC1, 2.0, 0.0, 5.0, 11.0, 0.0, , -0.771799981594086, 3.0, 2.45000004768372, 0.595675230026245, 0.0, 2.73699998855591, 0.0, 40.8348999023438, 0.0, 32.0 -Clc1c(O)c(Cl)c(Cl)c(Cl)c1Cl, 0.0, 6.0, 0.0, 12.0, 0.0, , 3.26119995117188, 0.0, 1.46000003814697, 10.635425567627, 7.0, 2.31299996376038, 6.0, 30.642599105835, 1.0, 13.0 -CCCCc1ccc(N)cc1, 4.0, 6.0, 4.0, 11.0, 0.0, , -1.21220004558563, 3.0, 2.45000004768372, 1.46942889690399, 7.0, 4.00699996948242, 6.0, 20.8094005584717, 1.0, 26.0 -OCCN(CCO)CCO, 2.0, 0.0, 10.0, 9.0, 0.0, , -1.29809999465942, 6.0, 1.67999994754791, 1.68506360054016, 0.0, -2.06399989128113, 0.0, 38.8650016784668, 3.0, 25.0 -C1N2CN3CN1CN(C2)C3, 0.0, 0.0, 0.0, 12.0, 0.0, , 0.0857999995350838, 0.0, 1.67999994754791, 0.00736164022237062, 0.0, -0.186000004410744, 0.0, 36.9953994750977, 0.0, 22.0 -Cc1c(cccc1Cl)N=CO, 0.0, 6.0, 3.0, 11.0, 0.0, , 1.23580002784729, 1.0, 2.00999999046326, 1.52720165252686, 9.0, 2.6010000705719, 6.0, 20.9465007781982, 1.0, 19.0 -CO, 0.0, 0.0, 1.0, 1.0, 0.0, , -0.358000010251999, 0.0, 1.46000003814697, 0.128163993358612, 0.0, -0.499000012874603, 0.0, 8.2613000869751, 1.0, 6.0 -OC1C[C@H]2CC[C@@H]1C2, 0.0, 0.0, 0.0, 9.0, 0.0, , -0.293700009584427, 0.0, 2.11999988555908, 0.0862596929073334, 0.0, 1.22500002384186, 0.0, 29.7889003753662, 1.0, 20.0 -OCCOCCOCC, 2.0, 0.0, 9.0, 8.0, 0.0, , -0.36939999461174, 6.0, 1.78999996185303, 0.136456355452538, 0.0, -0.456000000238419, 0.0, 34.6421012878418, 1.0, 23.0 -COc1cc(C=O)c(OC)cc1OC, 0.0, 6.0, 2.0, 14.0, 0.0, , -0.347799986600876, 4.0, 2.11999988555908, 0.120964840054512, 11.0, 1.11500000953674, 6.0, 28.2413005828857, 0.0, 26.0 -CCCCCCCCCCCN, 11.0, 0.0, 12.0, 11.0, 0.0, , -3.27900004386902, 9.0, 2.55999994277954, 10.7518405914307, 0.0, 4.76700019836426, 0.0, 41.0373992919922, 1.0, 37.0 -N#CCC#N, 3.0, 0.0, 5.0, 4.0, 0.0, , 0.10419999808073, 0.0, 1.57000005245209, 0.0108576398342848, 2.0, -0.657000005245209, 0.0, 16.9463996887207, 0.0, 7.0 -CCSCCSP(=O)(OCC)OCC, 2.0, 0.0, 14.0, 13.0, 0.0, , 2.1314001083374, 9.0, 1.67999994754791, 4.54286575317383, 4.0, 2.21600008010864, 0.0, 64.6414031982422, 0.0, 33.0 -O=C(Oc1ccccc1)c1ccccc1C(=O)Oc1ccccc1, 0.0, 18.0, 3.0, 26.0, 1.0, , -0.182199999690056, 6.0, 3.22000002861023, 0.0331968404352665, 24.0, 7.42000007629395, 18.0, 12.583399772644, 0.0, 38.0 -CN(C)CC(C)C(=O)C, 4.0, 0.0, 9.0, 8.0, 0.0, , 0.270300000905991, 3.0, 2.00999999046326, 0.0730620920658112, 1.0, 0.160999998450279, 0.0, 39.128101348877, 0.0, 24.0 -c1ccc2CCOc2c1, 0.0, 6.0, 0.0, 10.0, 0.0, , 0.113099999725819, 0.0, 2.23000001907349, 0.0127916103228927, 7.0, 2.40000009536743, 6.0, 10.7831001281738, 0.0, 17.0 -ClCC(Cl)CCl, 3.0, 0.0, 6.0, 5.0, 0.0, , 2.2056999206543, 2.0, 1.46000003814697, 4.8651123046875, 0.0, 2.37899994850159, 0.0, 29.6690998077393, 0.0, 11.0 -CNc1ccccc1, 0.0, 6.0, 2.0, 8.0, 0.0, , -0.31810000538826, 1.0, 2.11999988555908, 0.101187609136105, 7.0, 2.36700010299683, 6.0, 8.99670028686523, 1.0, 17.0 -CCC(C)c1cc(cc(N(=O)=O)c1O)N(=O)=O, 4.0, 6.0, 4.0, 17.0, 0.0, , -0.656799972057343, 4.0, 1.78999996185303, 0.431386232376099, 13.0, 4.22300004959106, 6.0, 25.6818008422852, 1.0, 29.0 -CCCCCC(=O)O, 6.0, 0.0, 8.0, 7.0, 0.0, , -1.01769995689392, 4.0, 1.89999997615814, 1.03571331501007, 3.0, 1.87999999523163, 0.0, 26.4020004272461, 1.0, 20.0 -CC(CCC)C=O, 5.0, 0.0, 7.0, 6.0, 0.0, , 0.121299996972084, 3.0, 2.00999999046326, 0.0147136896848679, 1.0, 2.01799988746643, 0.0, 28.9101009368896, 0.0, 19.0 -O=N(=O)c1cccc(N(=O)=O)c1O, 0.0, 6.0, 3.0, 13.0, 0.0, , -0.55349999666214, 2.0, 1.35000002384186, 0.306362241506577, 13.0, 3.32299995422363, 6.0, 8.33619976043701, 1.0, 17.0 -COC(=O)c1ccc(Cl)cc1, 0.0, 6.0, 4.0, 11.0, 0.0, , 0.755500018596649, 2.0, 2.00999999046326, 0.570780277252197, 9.0, 2.45000004768372, 6.0, 17.6040000915527, 0.0, 18.0 -Brc1c(O)c(Br)c(Br)c(Br)c1Br, 0.0, 6.0, 0.0, 12.0, 0.0, , 3.98370003700256, 0.0, 1.46000003814697, 15.8698654174805, 7.0, 4.00299978256226, 6.0, 45.5601005554199, 1.0, 13.0 -CC(=C)C(=O)OCC1CCCO1, 3.0, 0.0, 7.0, 12.0, 0.0, , 0.305500000715256, 4.0, 2.11999988555908, 0.0933302491903305, 5.0, 1.06700003147125, 0.0, 40.9855003356934, 0.0, 26.0 -ClC(=CC1C(C(=O)OCc2cccc(c2)Oc2ccccc2)C1(C)C)Cl, 2.0, 12.0, 4.0, 28.0, 1.0, , 1.8532999753952, 7.0, 3.22000002861023, 3.43472099304199, 13.0, 7.31300020217896, 12.0, 54.2809982299805, 0.0, 46.0 -CC(C)CCC(=O)C, 6.0, 0.0, 8.0, 7.0, 0.0, , 0.609399974346161, 3.0, 2.11999988555908, 0.37136834859848, 1.0, 2.08400011062622, 0.0, 34.0391998291016, 0.0, 22.0 -OCC(Cl)(Cl)Cl, 2.0, 0.0, 6.0, 5.0, 0.0, , 1.23950004577637, 1.0, 1.24000000953674, 1.53636026382446, 0.0, 1.33700001239777, 0.0, 28.215799331665, 1.0, 9.0 -Oc1cccc2ccccc12, 0.0, 11.0, 0.0, 12.0, 0.0, , -0.460299998521805, 0.0, 2.45000004768372, 0.211876094341278, 11.0, 3.70900011062622, 10.0, 2.56459999084473, 1.0, 19.0 -CN=C(O)Oc1cccc2ccccc12, 0.0, 11.0, 5.0, 16.0, 0.0, , 0.235200002789497, 2.0, 2.45000004768372, 0.0553190410137177, 14.0, 4.6729998588562, 10.0, 15.2441997528076, 1.0, 26.0 -c1ccc[nH]1, 0.0, 5.0, 0.0, 5.0, 0.0, , 0.0, 0.0, 1.78999996185303, 0.0, 0.0, 0.934000015258789, 0.0, 0.0, 1.0, 9.0 -CN(C)Cc1ccccc1, 0.0, 6.0, 4.0, 10.0, 0.0, , 0.229399994015694, 2.0, 2.33999991416931, 0.0526243597269058, 6.0, 2.97099995613098, 6.0, 19.0035991668701, 0.0, 23.0 -CCCCCCCCc1ccc(N)cc1, 8.0, 6.0, 8.0, 15.0, 1.0, , -2.36420011520386, 7.0, 2.89000010490417, 5.58944177627563, 7.0, 6.28299999237061, 6.0, 32.4557991027832, 1.0, 38.0 -CC(O)CCl, 3.0, 0.0, 5.0, 4.0, 0.0, , 0.296499997377396, 1.0, 1.57000005245209, 0.0879122465848923, 0.0, 0.726000010967255, 0.0, 22.1889991760254, 1.0, 12.0 -Cc1ccc(N)c(Cl)c1, 0.0, 6.0, 0.0, 9.0, 0.0, , 0.636399984359741, 0.0, 2.00999999046326, 0.405004948377609, 7.0, 2.18499994277954, 6.0, 15.3397998809814, 1.0, 17.0 -CN(C)c1ccccn1, 0.0, 6.0, 3.0, 9.0, 0.0, , 0.217800006270409, 1.0, 2.00999999046326, 0.0474368408322334, 7.0, 1.49899995326996, 6.0, 14.2913999557495, 0.0, 19.0 -CCSCCSCC, 2.0, 0.0, 8.0, 7.0, 0.0, , 1.90980005264282, 5.0, 1.89999997615814, 3.64733600616455, 0.0, 2.99799990653992, 0.0, 44.9924011230469, 0.0, 22.0 -CSC(=NOC(=NC)O)C, 0.0, 0.0, 10.0, 9.0, 0.0, , 0.972699999809265, 3.0, 1.46000003814697, 0.946145296096802, 6.0, 1.63300001621246, 0.0, 40.3573989868164, 1.0, 20.0 -CCCCOC(=O)c1ccc(cc1)C(=O)OCCCC, 4.0, 6.0, 7.0, 20.0, 0.0, , -1.20840001106262, 10.0, 2.77999997138977, 1.46023058891296, 12.0, 4.61199998855591, 6.0, 45.4515991210938, 0.0, 42.0 -Cc1ccccc1F, 0.0, 6.0, 0.0, 8.0, 0.0, , 1.12170004844666, 0.0, 2.11999988555908, 1.25821089744568, 6.0, 3.07800006866455, 6.0, 6.37459993362427, 0.0, 15.0 -CCCCCN, 5.0, 0.0, 6.0, 5.0, 0.0, , -1.55099999904633, 3.0, 1.89999997615814, 2.40560102462769, 0.0, 1.35300004482269, 0.0, 23.5678005218506, 1.0, 19.0 -Clc1ccccc1, 0.0, 6.0, 0.0, 7.0, 0.0, , 0.744300007820129, 0.0, 2.00999999046326, 0.553982496261597, 6.0, 3.1029999256134, 6.0, 5.61560010910034, 0.0, 12.0 -CC(=O)c1ccc(Cl)c(c1)N(=O)=O, 2.0, 6.0, 3.0, 13.0, 0.0, , 0.443800002336502, 2.0, 1.78999996185303, 0.196958437561989, 11.0, 2.28099989891052, 6.0, 19.2717990875244, 0.0, 19.0 -O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1, 0.0, 18.0, 5.0, 25.0, 1.0, , -0.0987000018358231, 6.0, 2.89000010490417, 0.00974169000983238, 23.0, 6.93900012969971, 18.0, 11.0087003707886, 0.0, 38.0 -Clc1ccc2sc(S)nc2c1, 0.0, 10.0, 0.0, 12.0, 0.0, , 1.84590005874634, 0.0, 1.78999996185303, 3.40734672546387, 9.0, 2.62400007247925, 9.0, 22.100700378418, 1.0, 15.0 -CCC#N, 3.0, 0.0, 4.0, 3.0, 0.0, , 0.120800003409386, 0.0, 1.67999994754791, 0.0145926401019096, 1.0, 0.284000009298325, 0.0, 16.6464996337891, 0.0, 9.0 -CCCCC(=O)CCCC, 9.0, 0.0, 10.0, 9.0, 0.0, , -1.24360001087189, 6.0, 2.33999991416931, 1.54654097557068, 1.0, 2.96700000762939, 0.0, 37.8881988525391, 0.0, 28.0 -O=N(=O)c1ccc(N)c(c1)N(=O)=O, 0.0, 6.0, 3.0, 13.0, 0.0, , -0.843100011348724, 2.0, 1.35000002384186, 0.710817635059357, 13.0, 2.39800000190735, 6.0, 9.99370002746582, 1.0, 18.0 -OCC(C)C, 3.0, 0.0, 5.0, 4.0, 0.0, , 0.124200001358986, 1.0, 1.78999996185303, 0.0154256401583552, 0.0, 0.578999996185303, 0.0, 21.5445995330811, 1.0, 15.0 -Oc1cccc(c1)N=C(C)O, 0.0, 6.0, 4.0, 11.0, 0.0, , -0.532000005245209, 1.0, 2.00999999046326, 0.28302401304245, 10.0, 1.66600000858307, 6.0, 16.4654006958008, 2.0, 20.0 -Cc1ccc(C)o1, 0.0, 5.0, 0.0, 7.0, 0.0, , 0.724900007247925, 0.0, 2.00999999046326, 0.525480031967163, 5.0, 2.01200008392334, 5.0, 13.0840997695923, 0.0, 15.0 -COc1ccc(C(=O)C)c(OC)c1OC, 0.0, 6.0, 2.0, 15.0, 0.0, , -0.409299999475479, 4.0, 2.23000001907349, 0.167526483535767, 11.0, 0.966000020503998, 6.0, 32.7178001403809, 0.0, 29.0 -CC(O)COC(=O)C=C, 3.0, 0.0, 9.0, 8.0, 0.0, , 0.0619000010192394, 4.0, 1.78999996185303, 0.00383161008358002, 5.0, 0.284000009298325, 0.0, 32.937198638916, 1.0, 19.0 -ClCCOC(=NC1CCCCC1)O, 2.0, 0.0, 7.0, 13.0, 0.0, , -0.365799993276596, 4.0, 2.00999999046326, 0.133809641003609, 4.0, 2.95799994468689, 0.0, 42.7302017211914, 1.0, 29.0 -CCCCCCC(=O)C, 8.0, 0.0, 9.0, 8.0, 0.0, , -1.31980001926422, 5.0, 2.23000001907349, 1.74187207221985, 1.0, 2.71399998664856, 0.0, 32.8647003173828, 0.0, 25.0 -CCCCCCCCBr, 8.0, 0.0, 9.0, 8.0, 0.0, , -0.776300013065338, 6.0, 2.23000001907349, 0.602641701698303, 0.0, 4.93900012969971, 0.0, 36.6795997619629, 0.0, 26.0 -O=Cc1ccc(cc1)Oc1ccccc1, 0.0, 12.0, 2.0, 16.0, 0.0, , -0.346500009298325, 3.0, 2.67000007629395, 0.120062246918678, 15.0, 4.5460000038147, 12.0, 7.91300010681152, 0.0, 25.0 -OCCNCCO, 2.0, 0.0, 7.0, 6.0, 0.0, , -1.29460000991821, 4.0, 1.57000005245209, 1.67598915100098, 0.0, -1.59399998188019, 0.0, 27.2779998779297, 3.0, 18.0 -Oc1ccccc1c1ccccc1, 0.0, 12.0, 0.0, 14.0, 1.0, , -0.460299998521805, 1.0, 2.67000007629395, 0.211876094341278, 13.0, 5.06300020217896, 12.0, 2.56459999084473, 1.0, 23.0 -COC(=O)c1ccc(C(=O)OC)c(N)c1, 0.0, 6.0, 4.0, 15.0, 0.0, , -0.727500021457672, 4.0, 2.00999999046326, 0.529256224632263, 13.0, 1.31099998950958, 6.0, 28.1989002227783, 1.0, 26.0 -CCNCc1ccccc1, 2.0, 6.0, 4.0, 10.0, 0.0, , -0.0560999996960163, 3.0, 2.33999991416931, 0.00314720999449492, 6.0, 3.15499997138977, 6.0, 18.0027008056641, 1.0, 23.0 -ClCCCCl, 3.0, 0.0, 5.0, 4.0, 0.0, , 1.22379994392395, 2.0, 1.57000005245209, 1.4976863861084, 0.0, 2.09800004959106, 0.0, 23.5671997070312, 0.0, 11.0 -OCCN(CC)c1cccc(C)c1, 2.0, 6.0, 6.0, 13.0, 0.0, , 0.570800006389618, 4.0, 2.45000004768372, 0.325812637805939, 7.0, 2.64299988746643, 6.0, 30.3796005249023, 1.0, 30.0 -CC(=O)OC(C)(C)C, 2.0, 0.0, 8.0, 7.0, 0.0, , 0.952400028705597, 2.0, 1.89999997615814, 0.907065749168396, 3.0, 1.54100000858307, 0.0, 31.2166004180908, 0.0, 20.0 -CCCCCCCCCC(=O)C, 11.0, 0.0, 12.0, 11.0, 0.0, , -2.18379998207092, 8.0, 2.55999994277954, 4.76898241043091, 1.0, 4.4210000038147, 0.0, 41.5994987487793, 0.0, 34.0 -Clc1ccccc1Cl, 0.0, 6.0, 0.0, 8.0, 0.0, , 1.48860001564026, 0.0, 1.89999997615814, 2.21592998504639, 6.0, 2.98799991607666, 6.0, 11.2312002182007, 0.0, 12.0 -O=c1cc(oc2ccccc12)c1ccccc1, 0.0, 12.0, 0.0, 19.0, 0.0, , -0.433499991893768, 1.0, 2.89000010490417, 0.18792225420475, 9.0, 4.63000011444092, 12.0, 14.9121999740601, 0.0, 29.0 -Cc1c[nH]c2ccccc12, 0.0, 10.0, 0.0, 11.0, 0.0, , 0.642000019550323, 0.0, 2.33999991416931, 0.412164002656937, 7.0, 2.67400002479553, 6.0, 5.50209999084473, 1.0, 18.0 -c1ccc(cc1)SSc1ccccc1, 0.0, 12.0, 2.0, 15.0, 1.0, , 1.18120002746582, 3.0, 2.55999994277954, 1.39523339271545, 6.0, 5.69199991226196, 12.0, 15.5869998931885, 0.0, 24.0 -O=N(=O)c1ccc(O)c(c1)N(=O)=O, 0.0, 6.0, 3.0, 13.0, 0.0, , -0.55349999666214, 2.0, 1.35000002384186, 0.306362241506577, 13.0, 2.46499991416931, 6.0, 8.33619976043701, 1.0, 17.0 -CCC(=O)CC, 5.0, 0.0, 6.0, 5.0, 0.0, , -0.0916000008583069, 2.0, 1.89999997615814, 0.00839055981487036, 1.0, 0.690999984741211, 0.0, 26.2418003082275, 0.0, 16.0 -Clc1ccc(O)c(Cl)c1, 0.0, 6.0, 0.0, 9.0, 0.0, , 1.02830004692078, 0.0, 1.78999996185303, 1.05740094184875, 7.0, 2.02500009536743, 6.0, 13.7958002090454, 1.0, 13.0 -CC(=O)CC(=O)c1ccccc1, 4.0, 6.0, 6.0, 12.0, 0.0, , -0.482899993658066, 3.0, 2.33999991416931, 0.233192414045334, 8.0, 2.97699999809265, 6.0, 20.665599822998, 0.0, 22.0 -CCCCCCO, 6.0, 0.0, 7.0, 6.0, 0.0, , -1.54939997196198, 4.0, 2.00999999046326, 2.40064024925232, 0.0, 1.9889999628067, 0.0, 24.8218994140625, 1.0, 21.0 -O=N(=O)c1cc(C)c(O)c(c1)N(=O)=O, 0.0, 6.0, 3.0, 14.0, 0.0, , 0.0885000005364418, 2.0, 1.46000003814697, 0.0078322496265173, 13.0, 2.57699990272522, 6.0, 13.8382997512817, 1.0, 20.0 -OCCOCCO, 2.0, 0.0, 7.0, 6.0, 0.0, , -1.02830004692078, 4.0, 1.57000005245209, 1.05740094184875, 0.0, -1.39800000190735, 0.0, 25.5970993041992, 2.0, 17.0 -CCC(C)N, 4.0, 0.0, 5.0, 4.0, 0.0, , -0.985700011253357, 1.0, 1.78999996185303, 0.971604466438293, 0.0, 0.675000011920929, 0.0, 22.3290004730225, 1.0, 16.0 -CCC1(CCC(C)C)C(=NC(=O)N=C1O)O, 4.0, 0.0, 5.0, 16.0, 0.0, , -0.232700005173683, 4.0, 2.11999988555908, 0.0541492886841297, 8.0, 3.06900000572205, 0.0, 58.051399230957, 2.0, 34.0 -CC(=CC1C(C(=O)OCc2coc(c2)Cc2ccccc2)C1(C)C)C, 3.0, 11.0, 4.0, 27.0, 1.0, , 2.28239989280701, 7.0, 3.54999995231628, 5.20934963226318, 6.0, 7.11299991607666, 6.0, 58.5063018798828, 0.0, 51.0 -CC(C)SSC(C)C, 3.0, 0.0, 8.0, 7.0, 0.0, , 1.28559994697571, 3.0, 1.89999997615814, 1.65276730060577, 0.0, 2.87599992752075, 0.0, 45.9776000976562, 0.0, 22.0 -CCCCCCOC(=O)C=C, 6.0, 0.0, 11.0, 10.0, 0.0, , -0.57940000295639, 7.0, 2.23000001907349, 0.335704356431961, 5.0, 3.02099990844727, 0.0, 38.6211013793945, 0.0, 27.0 -N#Cc1cc(Br)c(O)c(Br)c1, 0.0, 6.0, 2.0, 11.0, 0.0, , 1.35199999809265, 0.0, 1.78999996185303, 1.82790398597717, 9.0, 2.04900002479553, 6.0, 25.9613990783691, 1.0, 14.0 -CN1CCNCC1, 0.0, 0.0, 0.0, 7.0, 0.0, , -0.258500009775162, 0.0, 1.78999996185303, 0.0668222531676292, 0.0, -0.532999992370605, 0.0, 30.7434997558594, 1.0, 19.0 -CN(C)c1ccccc1, 0.0, 6.0, 3.0, 9.0, 0.0, , 0.217800006270409, 1.0, 2.23000001907349, 0.0474368408322334, 7.0, 2.60599994659424, 6.0, 14.2913999557495, 0.0, 20.0 -CNc1ccc(F)cc1, 0.0, 6.0, 2.0, 9.0, 0.0, , 0.16159999370575, 1.0, 2.00999999046326, 0.0261145606637001, 7.0, 2.11500000953674, 6.0, 9.86919975280762, 1.0, 17.0 -Clc1cc(Cl)c(O)c(Cl)c1, 0.0, 6.0, 0.0, 10.0, 0.0, , 1.77260005474091, 0.0, 1.67999994754791, 3.14211082458496, 7.0, 2.12100005149841, 6.0, 19.4113998413086, 1.0, 13.0 -Brc1ccc(=N)[nH]c1, 0.0, 0.0, 0.0, 8.0, 0.0, , 0.120200000703335, 0.0, 1.67999994754791, 0.0144480401650071, 3.0, 1.33299994468689, 0.0, 32.8685989379883, 2.0, 17.0 -CCOP(=S)(OCC)SCSc1ccc(Cl)cc1, 2.0, 6.0, 11.0, 18.0, 1.0, , 3.40440011024475, 8.0, 1.89999997615814, 11.5899391174316, 6.0, 5.39900016784668, 6.0, 63.0668983459473, 0.0, 34.0 -CCCN(CCC)CCC, 3.0, 0.0, 10.0, 9.0, 0.0, , -0.66210001707077, 6.0, 2.33999991416931, 0.438376396894455, 0.0, 2.40599989891052, 0.0, 43.4654998779297, 0.0, 31.0 -CC(=O)CC(=O)C, 5.0, 0.0, 7.0, 6.0, 0.0, , -0.47299998998642, 2.0, 1.78999996185303, 0.223728999495506, 1.0, 0.231000006198883, 0.0, 26.0900001525879, 0.0, 15.0 -CC(C)c1ccccc1, 3.0, 6.0, 3.0, 9.0, 1.0, , 0.572899997234344, 1.0, 2.45000004768372, 0.328214406967163, 6.0, 5.46199989318848, 6.0, 14.2678003311157, 0.0, 21.0 -CC#CCO, 4.0, 0.0, 5.0, 4.0, 0.0, , 0.783699989318848, 0.0, 1.78999996185303, 0.614185690879822, 2.0, 0.368000000715256, 0.0, 21.3423004150391, 1.0, 11.0 -CCCCCCCCCc1ccc(O)cc1, 9.0, 6.0, 9.0, 16.0, 1.0, , -2.36260008811951, 8.0, 3.0, 5.58187866210938, 7.0, 6.91900014877319, 6.0, 33.7098999023438, 1.0, 40.0 -CCCCSCCCC, 4.0, 0.0, 9.0, 8.0, 0.0, , -0.435600012540817, 6.0, 2.23000001907349, 0.189747363328934, 0.0, 3.88100004196167, 0.0, 40.6617012023926, 0.0, 27.0 -CC(O)C#C, 4.0, 0.0, 5.0, 4.0, 0.0, , 0.305500000715256, 0.0, 1.78999996185303, 0.0933302491903305, 2.0, 0.294999986886978, 0.0, 19.6254005432129, 1.0, 11.0 -NC(=O)c1ccc(cc1)C(C)(C)C, 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0.0, 6.0, 0.0, 11.0, 0.0, , 2.51690006256104, 0.0, 1.57000005245209, 6.33478546142578, 7.0, 2.21700000762939, 6.0, 25.0270004272461, 1.0, 13.0 -COC(=O)c1ccc(cc1)N(=O)=O, 0.0, 6.0, 4.0, 13.0, 0.0, , -0.0353999994695187, 3.0, 1.78999996185303, 0.00125315994955599, 12.0, 2.2409999370575, 6.0, 14.8741998672485, 0.0, 20.0 -C=CC(=O)OC1CCCCC1, 3.0, 0.0, 5.0, 11.0, 0.0, , -0.980700016021729, 3.0, 2.23000001907349, 0.961772501468658, 5.0, 2.36100006103516, 0.0, 34.3196983337402, 0.0, 25.0 -O=Cc1ccccc1O, 0.0, 6.0, 2.0, 9.0, 0.0, , -0.652700006961823, 1.0, 2.00999999046326, 0.426017284393311, 9.0, 2.12400007247925, 6.0, 8.85849952697754, 1.0, 15.0 -CCCSSCCC, 3.0, 0.0, 8.0, 7.0, 0.0, , 0.731000006198883, 5.0, 1.89999997615814, 0.534361004829407, 0.0, 2.99799990653992, 0.0, 42.6319999694824, 0.0, 22.0 -CCOP(=S)(SCSC(C)(C)C)OCC, 2.0, 0.0, 15.0, 14.0, 0.0, , 3.69370007514954, 8.0, 1.78999996185303, 13.6434192657471, 4.0, 4.50099992752075, 0.0, 76.9517974853516, 0.0, 36.0 -O.CC(C)(O)C(Cl)(Cl)Cl.CC(C)(O)C(Cl)(Cl)Cl, 3.0, 0.0, 8.0, 14.0, 0.0, , 3.64400005340576, 2.0, 1.35000002384186, 13.278736114502, 0.0, 3.96099996566772, 0.0, 74.5431976318359, 3.0, 33.0 -OCC#CCO, 4.0, 0.0, 6.0, 5.0, 0.0, , -0.307000011205673, 0.0, 1.67999994754791, 0.094249002635479, 2.0, -0.879999995231628, 0.0, 23.117000579834, 2.0, 12.0 -Cc1cocn1, 0.0, 5.0, 0.0, 6.0, 0.0, , 0.285400003194809, 0.0, 1.67999994754791, 0.0814531594514847, 0.0, 0.583999991416931, 0.0, 7.3516001701355, 1.0, 11.0 -BrCCCBr, 3.0, 0.0, 5.0, 4.0, 0.0, , 1.51279997825623, 2.0, 1.57000005245209, 2.28856372833252, 0.0, 2.7739999294281, 0.0, 29.534200668335, 0.0, 11.0 -CCCC(O)C=C, 6.0, 0.0, 7.0, 6.0, 0.0, , -0.327899992465973, 3.0, 2.00999999046326, 0.107518412172794, 2.0, 1.56900000572205, 0.0, 27.831600189209, 1.0, 19.0 -N#Cc1ccccn1, 0.0, 6.0, 2.0, 8.0, 0.0, , 0.0346999987959862, 0.0, 1.89999997615814, 0.00120408996008337, 8.0, 1.1360000371933, 6.0, 6.19859981536865, 0.0, 12.0 -CCN(CC)CCCC(=O)C, 5.0, 0.0, 11.0, 10.0, 0.0, , 0.223100006580353, 6.0, 2.23000001907349, 0.0497736111283302, 1.0, 1.07200002670288, 0.0, 45.8223991394043, 0.0, 30.0 -CCCSCCC, 3.0, 0.0, 7.0, 6.0, 0.0, , 0.140400007367134, 4.0, 2.00999999046326, 0.0197121594101191, 0.0, 2.74300003051758, 0.0, 34.8385009765625, 0.0, 21.0 -CCCCCCCCC(=O)O, 9.0, 0.0, 11.0, 10.0, 0.0, , -1.88170003890991, 7.0, 2.23000001907349, 3.54079484939575, 3.0, 3.58699989318848, 0.0, 35.1367988586426, 1.0, 29.0 -COc1cc(Cl)c(Cl)cc1O, 0.0, 6.0, 2.0, 11.0, 0.0, , 0.976499974727631, 1.0, 1.78999996185303, 0.95355224609375, 8.0, 1.5809999704361, 6.0, 21.1116008758545, 1.0, 17.0 -CC(O)CC#C, 5.0, 0.0, 6.0, 5.0, 0.0, , 0.367900013923645, 1.0, 1.89999997615814, 0.135350406169891, 2.0, 0.386999994516373, 0.0, 24.4908008575439, 1.0, 14.0 -N#CC(OC(=O)[C@@H](C(C)C)c1ccc(cc1)OC(F)F)c1cccc(Oc2ccccc2)c1, 4.0, 18.0, 10.0, 35.0, 1.0, , 0.830699980258942, 10.0, 3.54999995231628, 0.690062463283539, 13.0, 7.95599985122681, 18.0, 42.6431999206543, 0.0, 56.0 -CCCCCCCCCCCC(=O)C, 13.0, 0.0, 14.0, 13.0, 1.0, , -2.75979995727539, 10.0, 2.77999997138977, 7.61649608612061, 1.0, 5.55900001525879, 0.0, 47.4226989746094, 0.0, 40.0 -N#CCCCCCCC#N, 8.0, 0.0, 10.0, 9.0, 0.0, , -1.01300001144409, 5.0, 2.11999988555908, 1.02616894245148, 2.0, 1.36600005626678, 0.0, 33.1419982910156, 0.0, 22.0 -C#CC(C)(O)c1ccccc1, 4.0, 6.0, 5.0, 11.0, 0.0, , 0.459199994802475, 1.0, 2.45000004768372, 0.210864633321762, 6.0, 2.89000010490417, 6.0, 18.3642997741699, 1.0, 21.0 -CCCCCCCCO, 8.0, 0.0, 9.0, 8.0, 0.0, , -2.12540006637573, 6.0, 2.23000001907349, 4.51732492446899, 0.0, 3.12700009346008, 0.0, 30.6450996398926, 1.0, 27.0 -CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC, 4.0, 0.0, 26.0, 25.0, 1.0, , -2.03069996833801, 21.0, 2.55999994277954, 4.12374258041382, 5.0, 2.78999996185303, 0.0, 93.4414978027344, 0.0, 65.0 -[I-].C[N+](C)(C)c1ccccc1, 0.0, 6.0, 4.0, 10.0, 0.0, , , 1.0, 2.23000001907349, , 7.0, 3.46499991416931, 6.0, , 0.0, 25.0 -C=Cc1ccc(cc1)C(C)(C)C, 2.0, 6.0, 3.0, 12.0, 1.0, , 2.26370000839233, 2.0, 2.77999997138977, 5.12433767318726, 8.0, 6.96000003814697, 6.0, 29.2740001678467, 0.0, 28.0 -Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C, 0.0, 6.0, 3.0, 16.0, 1.0, , 3.29410004615784, 2.0, 3.0, 10.851095199585, 7.0, 5.95699977874756, 6.0, 46.3203010559082, 1.0, 40.0 -Oc1ccccc1O, 0.0, 6.0, 0.0, 8.0, 0.0, , -0.92059999704361, 0.0, 1.89999997615814, 0.847504377365112, 8.0, 1.29900002479553, 6.0, 5.12919998168945, 2.0, 14.0 -CCCCCCCCCN, 9.0, 0.0, 10.0, 9.0, 0.0, , -2.70300006866455, 7.0, 2.33999991416931, 7.30620908737183, 0.0, 3.62899994850159, 0.0, 35.2141990661621, 1.0, 31.0 -CN=C(O)Oc1cccc2CC(C)(C)Oc12, 0.0, 6.0, 5.0, 17.0, 0.0, , 0.996399998664856, 2.0, 2.33999991416931, 0.992812931537628, 11.0, 3.06699991226196, 6.0, 35.3858985900879, 1.0, 31.0 -NCCCN, 3.0, 0.0, 5.0, 4.0, 0.0, , -1.76460003852844, 2.0, 1.57000005245209, 3.11381316184998, 0.0, -0.984000027179718, 0.0, 20.7801990509033, 2.0, 15.0 -O=Cc1ccccc1C, 0.0, 6.0, 2.0, 9.0, 0.0, , 0.449600011110306, 1.0, 2.23000001907349, 0.202140167355537, 8.0, 3.40300011634827, 6.0, 11.7959995269775, 0.0, 17.0 -CC(C)(C)SSC(C)(C)C, 3.0, 0.0, 10.0, 9.0, 0.0, , 3.24839997291565, 3.0, 2.11999988555908, 10.5521020889282, 0.0, 3.66599988937378, 0.0, 54.5880012512207, 0.0, 28.0 -O=C(OCc1ccccc1)C(=C)C, 3.0, 6.0, 7.0, 13.0, 0.0, , 1.07439994812012, 4.0, 2.45000004768372, 1.15433537960052, 6.0, 3.62199997901917, 6.0, 25.4330997467041, 0.0, 25.0 -CC#N, 2.0, 0.0, 3.0, 2.0, 0.0, , 0.044599998742342, 0.0, 1.57000005245209, 0.00198915996588767, 1.0, 0.0309999994933605, 0.0, 11.6230001449585, 0.0, 6.0 -OCCNCC, 2.0, 0.0, 6.0, 5.0, 0.0, , -0.504800021648407, 3.0, 1.67999994754791, 0.25482302904129, 0.0, -0.462000012397766, 0.0, 25.2794990539551, 2.0, 17.0 -Oc1ccc(cc1)N=C(C)O, 0.0, 6.0, 4.0, 11.0, 0.0, , -0.532000005245209, 1.0, 2.00999999046326, 0.28302401304245, 10.0, 1.66600000858307, 6.0, 16.4654006958008, 2.0, 20.0 -Oc1cccnc1Br, 0.0, 6.0, 0.0, 8.0, 0.0, , 0.284900009632111, 0.0, 1.67999994754791, 0.0811680108308792, 7.0, 1.25600004196167, 6.0, 11.4834003448486, 1.0, 12.0 -CC(=CC=C(C)C)C, 6.0, 0.0, 8.0, 7.0, 0.0, , 3.11240005493164, 1.0, 2.33999991416931, 9.68703365325928, 4.0, 3.12800002098083, 0.0, 40.2053985595703, 0.0, 22.0 -Clc1cccc(c1)N(=O)=O, 0.0, 6.0, 2.0, 10.0, 0.0, , 0.697700023651123, 1.0, 1.67999994754791, 0.486785292625427, 9.0, 2.77900004386902, 6.0, 8.50139999389648, 0.0, 14.0 -Cc1ccccc1O, 0.0, 6.0, 0.0, 8.0, 0.0, , 0.181700006127357, 0.0, 2.11999988555908, 0.033014889806509, 7.0, 2.15599989891052, 6.0, 8.06669998168945, 1.0, 16.0 -CCCO, 3.0, 0.0, 4.0, 3.0, 0.0, , -0.685400009155273, 1.0, 1.67999994754791, 0.469773173332214, 0.0, 0.282000005245209, 0.0, 16.0870990753174, 1.0, 12.0 -CCOP(=S)(Oc1ccc(cc1)N(=O)=O)c1ccccc1, 2.0, 12.0, 6.0, 22.0, 1.0, , 0.766600012779236, 6.0, 2.23000001907349, 0.58767557144165, 19.0, 6.44199991226196, 12.0, 30.2910995483398, 0.0, 35.0 -N#CCCCCC#N, 6.0, 0.0, 8.0, 7.0, 0.0, , -0.437000006437302, 3.0, 1.89999997615814, 0.190969005227089, 2.0, 0.228000000119209, 0.0, 27.3187999725342, 0.0, 16.0 -CCCCC(CC)CO, 7.0, 0.0, 9.0, 8.0, 0.0, , -1.26059997081757, 5.0, 2.23000001907349, 1.58911240100861, 0.0, 2.85500001907349, 0.0, 35.0635986328125, 1.0, 27.0 -Oc1ccc(cc1)C(C)(C)C, 0.0, 6.0, 3.0, 11.0, 0.0, , 1.09590005874634, 1.0, 2.45000004768372, 1.20099675655365, 7.0, 4.05000019073486, 6.0, 21.6914005279541, 1.0, 25.0 -O=N(=O)c1c(Cl)cc(Cl)c(N(=O)=O)c1Cl, 0.0, 6.0, 3.0, 15.0, 0.0, , 2.13969993591309, 2.0, 1.12999999523163, 4.57831621170044, 12.0, 2.85800004005432, 6.0, 22.6184005737305, 0.0, 16.0 -O=Cc1cc(Cl)ccc1O, 0.0, 6.0, 2.0, 10.0, 0.0, , 0.0916000008583069, 1.0, 1.89999997615814, 0.00839055981487036, 9.0, 2.0090000629425, 6.0, 14.474100112915, 1.0, 15.0 -CC(O)CC(C)(C)O, 5.0, 0.0, 8.0, 7.0, 0.0, , -0.0700000002980232, 2.0, 1.89999997615814, 0.00490000005811453, 0.0, 0.486999988555908, 0.0, 32.6455993652344, 2.0, 22.0 -BrC(Br)c1ccccc1C(Br)Br, 0.0, 6.0, 3.0, 12.0, 1.0, , 3.24519991874695, 2.0, 1.89999997615814, 10.5313234329224, 6.0, 6.31400012969971, 6.0, 42.030200958252, 0.0, 18.0 -CCCCOCCCC, 4.0, 0.0, 9.0, 8.0, 0.0, , -1.18029999732971, 6.0, 2.23000001907349, 1.39310812950134, 0.0, 2.72000002861023, 0.0, 34.4873008728027, 0.0, 27.0 -O=C1C2CC3CC(C2)CC1C3, 0.0, 0.0, 0.0, 13.0, 0.0, , -0.853399991989136, 0.0, 2.45000004768372, 0.728291571140289, 2.0, 1.84200000762939, 0.0, 42.521800994873, 0.0, 25.0 -Cl.[O-]C(=O)C[n+]1ccccc1, 2.0, 6.0, 4.0, 10.0, 0.0, , -2.56329989433289, 2.0, 1.78999996185303, 6.57050704956055, 3.0, 0.781000018119812, 0.0, 9.50349998474121, 1.0, 20.0 -CC(=O)c1ccc(Cl)c(Cl)c1Cl, 2.0, 6.0, 3.0, 12.0, 0.0, , 1.97899997234344, 1.0, 1.89999997615814, 3.91644096374512, 8.0, 2.58599996566772, 6.0, 27.6172008514404, 0.0, 17.0 -Oc1ccccc1C(=Nc1ccccc1)O, 0.0, 12.0, 3.0, 17.0, 0.0, , -0.541899979114532, 2.0, 2.55999994277954, 0.293655604124069, 16.0, 4.63000011444092, 12.0, 11.0410003662109, 2.0, 27.0 -Clc1ccc(cc1)Oc1ccccc1N(=O)=O, 0.0, 12.0, 2.0, 18.0, 0.0, , 0.543600022792816, 3.0, 2.23000001907349, 0.295500963926315, 16.0, 4.66699981689453, 12.0, 10.1204996109009, 0.0, 25.0 -O=C1CC(=O)CC(C)(C)C1, 0.0, 0.0, 0.0, 10.0, 0.0, , 0.49099999666214, 0.0, 2.11999988555908, 0.24108099937439, 2.0, 0.573000013828278, 0.0, 37.964298248291, 0.0, 22.0 -O=Cc1cccc(Oc2ccc(cc2)C(C)(C)C)c1, 0.0, 12.0, 3.0, 20.0, 1.0, , 1.20969998836517, 4.0, 3.10999989509583, 1.46337413787842, 15.0, 6.55200004577637, 12.0, 27.0398006439209, 0.0, 37.0 -CCc1ccc(O)cc1, 2.0, 6.0, 2.0, 9.0, 0.0, , -0.153400003910065, 1.0, 2.23000001907349, 0.0235315598547459, 7.0, 2.93600010871887, 6.0, 12.9151000976562, 1.0, 19.0 -CCOC(=O)C(Cl)C(=O)OCC, 3.0, 0.0, 12.0, 11.0, 0.0, , 1.11039996147156, 6.0, 1.67999994754791, 1.23298811912537, 3.0, 1.38699996471405, 0.0, 41.502799987793, 0.0, 23.0 -NCCN, 2.0, 0.0, 4.0, 3.0, 0.0, , -1.47660005092621, 1.0, 1.46000003814697, 2.18034744262695, 0.0, -1.34200000762939, 0.0, 17.8686008453369, 2.0, 12.0 -C=CC=O, 3.0, 0.0, 4.0, 3.0, 0.0, , 0.408399999141693, 1.0, 1.67999994754791, 0.166790559887886, 4.0, 0.293000012636185, 0.0, 16.3659992218018, 0.0, 8.0 -CN=C(O)ON=C(SC)C(=O)N(C)C, 2.0, 0.0, 14.0, 13.0, 0.0, , 0.532599985599518, 5.0, 1.46000003814697, 0.283662766218185, 9.0, 0.953999996185303, 0.0, 53.7678985595703, 1.0, 27.0 -Clc1ccc(cc1)C(=O)c1ccccc1N, 0.0, 12.0, 1.0, 17.0, 0.0, , -0.269400000572205, 2.0, 2.55999994277954, 0.0725763589143753, 15.0, 4.11700010299683, 12.0, 15.1836996078491, 1.0, 26.0 -O1CCOCC1, 0.0, 0.0, 0.0, 6.0, 0.0, , -0.261799991130829, 0.0, 1.67999994754791, 0.0685392394661903, 0.0, -0.379999995231628, 0.0, 22.0869998931885, 0.0, 14.0 -CCN1C(=O)CC(=O)N(CC)C1=S, 2.0, 0.0, 2.0, 13.0, 0.0, , 0.764599978923798, 2.0, 1.78999996185303, 0.584613144397736, 8.0, -0.247999995946884, 0.0, 52.3466987609863, 0.0, 25.0 -Cc1cccnc1, 0.0, 6.0, 0.0, 7.0, 0.0, , 0.642000019550323, 0.0, 2.00999999046326, 0.412164002656937, 6.0, 1.51199996471405, 6.0, 5.50209999084473, 0.0, 14.0 -O=N(=O)c1ccccc1, 0.0, 6.0, 3.0, 9.0, 0.0, , -0.0465999990701675, 1.0, 1.78999996185303, 0.00217155995778739, 9.0, 2.89400005340576, 6.0, 2.88579988479614, 0.0, 14.0 -OCCCl, 2.0, 0.0, 4.0, 3.0, 0.0, , 0.307200014591217, 1.0, 1.46000003814697, 0.0943718403577805, 0.0, 0.266000002622604, 0.0, 17.6046009063721, 1.0, 9.0 -OCC(Br)CBr, 3.0, 0.0, 6.0, 5.0, 0.0, , 1.29009997844696, 2.0, 1.46000003814697, 1.6643580198288, 0.0, 1.5809999704361, 0.0, 32.5850982666016, 1.0, 12.0 -Ic1cc(I)c(O)c(I)c1, 0.0, 6.0, 0.0, 10.0, 0.0, , 3.79999995231628, 0.0, 1.67999994754791, 14.4399995803833, 7.0, 3.73499989509583, 6.0, 44.4031982421875, 1.0, 13.0 -Oc1cc(Cl)c(Cl)cc1O, 0.0, 6.0, 0.0, 10.0, 0.0, , 0.568000018596649, 0.0, 1.67999994754791, 0.322623997926712, 8.0, 1.49100005626678, 6.0, 16.3603992462158, 2.0, 14.0 -CCCCN(C=O)CCCC, 4.0, 0.0, 11.0, 10.0, 0.0, , -1.72990000247955, 7.0, 2.23000001907349, 2.99255394935608, 3.0, 2.31599998474121, 0.0, 41.6621017456055, 0.0, 30.0 -Clc1ccc(cc1)C(O)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl, 2.0, 12.0, 6.0, 21.0, 1.0, , 2.43160009384155, 3.0, 2.33999991416931, 5.91267871856689, 6.0, 6.1100001335144, 12.0, 37.0377998352051, 1.0, 29.0 -CCCCCCCN, 7.0, 0.0, 8.0, 7.0, 0.0, , -2.12700009346008, 5.0, 2.11999988555908, 4.52412891387939, 0.0, 2.4909999370575, 0.0, 29.3910007476807, 1.0, 25.0 -COc1ccc(C(=O)C)c(O)c1, 0.0, 6.0, 2.0, 12.0, 0.0, , -0.765999972820282, 2.0, 2.11999988555908, 0.586755990982056, 10.0, 1.32000005245209, 6.0, 20.6508007049561, 1.0, 22.0 -CCCCC=O, 5.0, 0.0, 6.0, 5.0, 0.0, , -0.682299971580505, 3.0, 1.89999997615814, 0.465533286333084, 1.0, 1.72500002384186, 0.0, 22.5650005340576, 0.0, 16.0 -O=C(c1ccccc1)c1ccncc1, 0.0, 12.0, 2.0, 15.0, 0.0, , -0.263799995183945, 2.0, 2.55999994277954, 0.0695904418826103, 14.0, 3.64800000190735, 12.0, 5.34600019454956, 0.0, 23.0 -C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)O)C1, 2.0, 0.0, 2.0, 24.0, 1.0, , 1.96809995174408, 2.0, 3.44000005722046, 3.8734176158905, 3.0, 6.31599998474121, 0.0, 89.8181991577148, 1.0, 52.0 -ClC/C=C/Cl, 3.0, 0.0, 5.0, 4.0, 0.0, , 1.51820003986359, 1.0, 1.57000005245209, 2.30493116378784, 2.0, 2.09899997711182, 0.0, 25.2765998840332, 0.0, 9.0 -Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl, 0.0, 6.0, 0.0, 12.0, 0.0, , 2.05660009384155, 0.0, 1.46000003814697, 4.22960376739502, 8.0, 1.68299996852875, 6.0, 27.5916004180908, 2.0, 14.0 -CCCCCCCBr, 7.0, 0.0, 8.0, 7.0, 0.0, , -0.488299995660782, 5.0, 2.11999988555908, 0.23843689262867, 0.0, 4.36999988555908, 0.0, 33.7680015563965, 0.0, 23.0 -COCCN, 2.0, 0.0, 5.0, 4.0, 0.0, , -0.778500020503998, 2.0, 1.57000005245209, 0.606062233448029, 0.0, -0.755999982357025, 0.0, 20.9622993469238, 1.0, 14.0 -Clc1cccc(Cl)c1, 0.0, 6.0, 0.0, 8.0, 0.0, , 1.48860001564026, 0.0, 1.89999997615814, 2.21592998504639, 6.0, 2.98799991607666, 6.0, 11.2312002182007, 0.0, 12.0 -CCCCCCCCCCN, 10.0, 0.0, 11.0, 10.0, 0.0, , -2.9909999370575, 8.0, 2.45000004768372, 8.94608116149902, 0.0, 4.19799995422363, 0.0, 38.1258010864258, 1.0, 34.0 -CC1(C)CCC(C)(C)O1, 0.0, 0.0, 0.0, 9.0, 0.0, , 1.54530000686646, 0.0, 2.23000001907349, 2.38795208930969, 0.0, 2.27999997138977, 0.0, 38.0587005615234, 0.0, 25.0 -Nc1ccc(cc1)N(=O)=O, 0.0, 6.0, 2.0, 10.0, 0.0, , -0.796500027179718, 1.0, 1.67999994754791, 0.634412229061127, 10.0, 1.65299999713898, 6.0, 7.10790014266968, 1.0, 16.0 -OCCOC(=O)C=C, 3.0, 0.0, 8.0, 7.0, 0.0, , 0.0725999996066093, 4.0, 1.67999994754791, 0.00527076004073024, 5.0, -0.175999999046326, 0.0, 28.3528003692627, 1.0, 16.0 -O=Cc1ccc(O)cc1O, 0.0, 6.0, 2.0, 10.0, 0.0, , -1.11300003528595, 1.0, 1.89999997615814, 1.23876905441284, 10.0, 0.949999988079071, 6.0, 11.4231004714966, 2.0, 16.0 -CCc1ccccc1, 2.0, 6.0, 2.0, 8.0, 0.0, , 0.30689999461174, 1.0, 2.33999991416931, 0.0941876098513603, 6.0, 4.9539999961853, 6.0, 10.3505001068115, 0.0, 18.0 -Cc1ccc(C)cc1, 0.0, 6.0, 0.0, 8.0, 0.0, , 1.28400003910065, 0.0, 2.33999991416931, 1.64865601062775, 6.0, 4.70800018310547, 6.0, 11.0041999816895, 0.0, 18.0 -COCCCNCc1cc(OC)c(OC)c(OC)c1, 3.0, 6.0, 7.0, 19.0, 0.0, , -0.880800008773804, 9.0, 2.45000004768372, 0.77580863237381, 9.0, 0.935000002384186, 6.0, 49.611400604248, 1.0, 42.0 -N#CC(OC(=O)C(C(C)C)c1ccc(Cl)cc1)c1cccc(Oc2ccccc2)c1, 4.0, 18.0, 10.0, 32.0, 1.0, , 0.804899990558624, 8.0, 3.66000008583069, 0.647863984107971, 13.0, 7.78200006484985, 18.0, 40.937198638916, 0.0, 52.0 -COC(=O)c1ccc(O)cc1O, 0.0, 6.0, 4.0, 12.0, 0.0, , -0.90939998626709, 2.0, 1.89999997615814, 0.827008366584778, 11.0, 0.85699999332428, 6.0, 17.1175994873047, 2.0, 20.0 -CCCCCCCC(=O)C, 9.0, 0.0, 10.0, 9.0, 0.0, , -1.60780000686646, 6.0, 2.33999991416931, 2.58502078056335, 1.0, 3.28299999237061, 0.0, 35.7762985229492, 0.0, 28.0 -O=Cc1cccc(c1)Oc1ccc(Cl)c(Cl)c1, 0.0, 12.0, 2.0, 18.0, 0.0, , 1.14209997653961, 3.0, 2.45000004768372, 1.30439245700836, 15.0, 4.52699995040894, 12.0, 19.1441993713379, 0.0, 25.0 -COc1cccc(C=O)c1O, 0.0, 6.0, 2.0, 11.0, 0.0, , -0.704500019550323, 2.0, 2.00999999046326, 0.496320247650146, 10.0, 1.46899998188019, 6.0, 16.1742992401123, 1.0, 19.0 -CC1(N)CCC(CC1)C(C)(C)N, 0.0, 0.0, 3.0, 12.0, 0.0, , -0.0348000004887581, 1.0, 2.33999991416931, 0.00121103995479643, 0.0, 1.442999958992, 0.0, 50.8577003479004, 2.0, 34.0 -CCOCCOC(=O)C(=C)C, 3.0, 0.0, 11.0, 10.0, 0.0, , 1.28460001945496, 6.0, 2.00999999046326, 1.65019714832306, 5.0, 0.947000026702881, 0.0, 41.7549018859863, 0.0, 25.0 -Nc1ccc(Br)cc1, 0.0, 6.0, 0.0, 8.0, 0.0, , 0.138899996876717, 0.0, 1.89999997615814, 0.0192932095378637, 7.0, 2.20000004768372, 6.0, 12.8212003707886, 1.0, 14.0 -Cc1ncc[nH]1, 0.0, 5.0, 0.0, 6.0, 0.0, , 0.0513000003993511, 0.0, 1.67999994754791, 0.00263168988749385, 0.0, 0.535000026226044, 0.0, 5.89870023727417, 2.0, 11.0 -N#Cc1c(C)cccc1Cl, 0.0, 6.0, 2.0, 10.0, 0.0, , 1.4210000038147, 0.0, 2.11999988555908, 2.01924109458923, 8.0, 2.7739999294281, 6.0, 17.3162994384766, 0.0, 16.0 -Nc1cccc(OCc2ccccc2)c1, 0.0, 12.0, 2.0, 16.0, 0.0, , -0.892400026321411, 3.0, 2.67000007629395, 0.796377778053284, 8.0, 4.23000001907349, 12.0, 10.5534000396729, 1.0, 28.0 -[O-]C(=O)CC.[Na+], 3.0, 0.0, 5.0, 4.0, 0.0, , , 1.0, 1.46000003814697, , 3.0, -0.30799999833107, 0.0, , 0.0, 11.0 -ON=C1CCCCC1, 0.0, 0.0, 2.0, 8.0, 0.0, , -1.01629996299744, 0.0, 1.89999997615814, 1.03286564350128, 3.0, 1.16299998760223, 0.0, 26.7140998840332, 1.0, 19.0 -CC=NO, 2.0, 0.0, 4.0, 3.0, 0.0, , -0.140599995851517, 0.0, 1.46000003814697, 0.0197683591395617, 3.0, 0.577000021934509, 0.0, 15.2531995773315, 1.0, 9.0 -Cl.ClCCN1CCCC1, 2.0, 0.0, 3.0, 8.0, 0.0, , 0.227899998426437, 2.0, 1.78999996185303, 0.0519384108483791, 0.0, 1.84599995613098, 0.0, 33.1856002807617, 0.0, 22.0 -CCNc1cccc(C)c1, 2.0, 6.0, 3.0, 10.0, 0.0, , 0.574299991130829, 2.0, 2.33999991416931, 0.329820483922958, 7.0, 3.11299991607666, 6.0, 18.7926006317139, 1.0, 23.0 -CC(C)(C)CC(C)(C)N, 5.0, 0.0, 9.0, 8.0, 0.0, , 1.72160005569458, 2.0, 2.23000001907349, 2.96390652656555, 0.0, 2.77500009536743, 0.0, 41.8714981079102, 1.0, 28.0 -O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C, 0.0, 0.0, 0.0, 12.0, 0.0, , 0.943199992179871, 0.0, 2.45000004768372, 0.889626264572144, 0.0, 2.73399996757507, 0.0, 44.2816009521484, 1.0, 29.0 -Cc1ccc(C)c(C)c1, 0.0, 6.0, 0.0, 9.0, 1.0, , 1.92599999904633, 0.0, 2.45000004768372, 3.70947599411011, 6.0, 5.0310001373291, 6.0, 16.5062999725342, 0.0, 21.0 -CCCOC(=O)C, 3.0, 0.0, 7.0, 6.0, 0.0, , -0.306300014257431, 3.0, 1.78999996185303, 0.0938196927309036, 3.0, 1.02199995517731, 0.0, 25.2385997772217, 0.0, 17.0 -CC(C)OC(=O)C(=C)C, 3.0, 0.0, 9.0, 8.0, 0.0, , 1.11500000953674, 3.0, 2.00999999046326, 1.24322497844696, 5.0, 1.59700000286102, 0.0, 35.9161987304688, 0.0, 21.0 -CCCCC(O)C#C, 7.0, 0.0, 8.0, 7.0, 0.0, , -0.558499991893768, 3.0, 2.11999988555908, 0.311922252178192, 2.0, 1.79100000858307, 0.0, 28.360200881958, 1.0, 20.0 -CC(N)C(C)C, 4.0, 0.0, 6.0, 5.0, 0.0, , -0.176100000739098, 1.0, 1.89999997615814, 0.0310112107545137, 0.0, 0.972000002861023, 0.0, 27.7865009307861, 1.0, 19.0
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