mol_id log(IGC50-1) ALOGPs ALOGpS TotalEnergy ElectronicEnergy CoreRepulsion FinalHeat IonisationPotential HomoEnergy LumoEnergy DipolPointCharge DipolHybrid DipolSum ElectronNuclear1 ElectronElectron1 ResonanceEnergy ExchangeEnergy ElectronElectronRepulsion ElectronNuclearAttraction NuclearNuclearRepulsion TotalElectrostaticInteraction PrincipalMomentsInertiaA PrincipalMomentsInertiaB PrincipalMomentsInertiaC known_1 -0.16 2.47 -1.81 -1794.21 -9415.58 7621.37 -48.09 9.35 -9.35 0.5 1.11 0.67 1.61 -2457.25 1013.01 -323.51 -150.84 7415.79 -14912.78 7621.37 124.38 298.47 1589.7 1705.56 known_2 0.87 3.61 -3.61 -2105.97 -11618.61 9512.64 -63.95 9.4 -9.4 0.5 0.93 0.65 1.45 -2858.15 1176.44 -390.43 -183.43 9270.01 -18633.04 9512.64 149.6 270.99 4228.55 4285.51 known_3 0.12 2.45 -2.32 -1794.3 -9084.14 7289.84 -50.25 9.42 -9.42 0.47 0.95 0.64 1.46 -2456.52 1012.19 -323.54 -150.86 7084.56 -14249.97 7289.84 124.43 231.59 2220.49 2305.94 known_4 0.06 2.4 -1.89 -1793.87 -9803.87 8010 -40.26 9.38 -9.38 0.53 0.86 0.69 1.45 -2457.23 1013.11 -323.07 -150.77 7807.29 -15693.2 8010 124.1 454.51 1079.58 1094.15 known_5 0.97 3 -3.15 -2170.41 -11906.69 9736.28 -41.2 7.87 -7.87 0.65 1.11 0.63 1.73 -2983.47 1230.76 -390.63 -178.88 9485.62 -19070.09 9736.28 151.82 236.38 3697.39 3906.3 known_6 1.38 3.55 -3.9 -2326.25 -13231.66 10905.42 -48.04 7.87 -7.87 0.65 1.1 0.62 1.72 -3184.28 1312.87 -424.08 -195.17 10636.05 -21377.05 10905.42 164.41 241.39 4948.74 5157.2 known_7 0.22 2.27 -1.89 -1538.73 -7994.01 6455.28 3.22 8.39 -8.39 0.63 0.66 0.81 1.45 -2063.48 852.52 -303.15 -140.71 6270.6 -12609.8 6455.28 116.09 255.47 1127.99 1206.06 known_8 1.07 2.95 -2.62 -1694.69 -9075.08 7380.39 -6.58 8.38 -8.38 0.62 0.61 0.81 1.4 -2264.63 935.03 -336.75 -157.01 7176.26 -14427.97 7380.39 128.68 248.09 1972.37 2062.75 known_9 0.42 3.28 -3.79 -1501.61 -6522.65 5021.04 13.15 9.64 -9.64 0.23 1.15 0.53 1.68 -2107.15 865.51 -236.46 -111.76 4868.02 -9800.81 5021.04 88.25 188.81 2213 2330.56 known_10 -0.16 1.32 -1 -1227.18 -5533.69 4306.52 14.22 8.13 -8.13 0.72 1.23 0.44 1.66 -1664.05 692.34 -238.09 -108.28 4155.28 -8370.89 4306.52 90.9 263.61 379.4 637.5 known_11 -0.23 0.89 -0.71 -1071.32 -4360.82 3289.49 21.49 8.21 -8.21 0.76 1.13 0.45 1.58 -1465.16 611.99 -204.27 -91.91 3155.4 -6366.86 3289.49 78.03 150.9 322.94 473.84 known_12 0.18 2.86 -2.51 -1200.53 -5286.72 4086.19 21.1 8.13 -8.13 0.32 0.86 1.67 1.19 -1639.1 673.81 -212.05 -100.91 3948.85 -7957.31 4086.19 77.73 194.38 704.16 893.02 known_13 0.36 2.73 -1.86 -1638.47 -8189.72 6551.25 -43.35 8.81 -8.81 0.38 0.7 0.74 1.07 -2248.69 924.71 -292.57 -135.05 6367.61 -12805.73 6551.25 113.13 477.18 662.92 1123.6 known_14 0.42 2.72 -1.84 -1638.48 -8194.24 6555.76 -43.59 8.69 -8.69 0.43 0.66 0.72 1.21 -2248.19 924.11 -292.61 -135.09 6371.42 -12813.88 6555.76 113.3 479.77 658.95 1122.23 known_15 1.23 3.92 -3.02 -1949.63 -11193.73 9244.1 -45.31 8.88 -8.88 0.47 1 0.73 1.36 -2652.26 1090.28 -358.06 -167.42 9021.72 -18127.99 9244.1 137.83 469.78 1530.62 1553.52 known_16 0.28 2.72 -1.82 -1638.44 -8252.74 6614.29 -42.85 8.83 -8.83 0.37 0.4 0.73 0.93 -2248.63 924.6 -292.56 -135.04 6429.84 -12930.95 6614.29 113.19 409.67 686.4 1079.56 known_17 -0.14 2.56 -2.08 -1481.98 -6760.27 5278.29 -21.46 8.96 -8.96 0.51 0.95 0.36 1.26 -2048.04 841.49 -256.37 -118.32 5113.07 -10292.09 5278.29 99.26 175.43 905.52 1069.85 known_18 0.14 2.37 -1.34 -1482.63 -6829.77 5347.14 -36.52 8.76 -8.76 0.45 0.64 0.76 1.04 -2048.82 843.23 -258.75 -118.74 5181.25 -10427.95 5347.14 100.45 280.28 637.42 906.73 known_19 -0.18 1.65 -3.22 -1736.18 -8708.57 6972.39 30.48 9.49 -9.49 0.46 0.95 0.81 1.47 -2407.22 995.91 -301.53 -139.32 6775.41 -13631.81 6972.39 115.98 416.13 1025.42 1173.16 known_20 -0.16 1.95 -0.67 -1326.8 -5559.93 4233.12 -29.8 8.88 -8.88 0.43 0.97 0.7 1.33 -1849.84 762.77 -224.9 -102.37 4082.73 -8228.3 4233.12 87.55 155.74 568.35 718.59 known_21 0.64 3.01 -1.92 -1638.43 -7940.78 6302.35 -42.46 8.91 -8.91 0.43 0.97 0.71 1.33 -2251.33 926.86 -291.71 -134.94 6114.42 -12304.07 6302.35 112.69 201.06 1368.7 1484.53 known_22 2.47 6.09 -5.3 -2573.43 -15787.7 13214.27 -83.54 8.91 -8.91 0.43 0.98 0.71 1.33 -3456.2 1419.57 -492.37 -232.67 12913.95 -25939.98 13214.27 188.23 354.55 8348.38 8356.02 known_23 -0.08 1.93 -0.63 -1326.8 -5572.47 4245.67 -29.83 9.05 -9.05 0.38 0.77 0.73 1.07 -1850.2 763.19 -224.9 -102.35 4095.04 -8253.25 4245.67 87.46 230.49 464.22 689.21 known_24 -0.24 1.87 -1.38 -1326.69 -5870.21 4543.52 46.44 9.77 -9.77 -0.36 2.52 0.65 3.16 -1805.12 740.15 -241.95 -112.36 4384.76 -8835.7 4543.52 92.59 288.87 559.31 842.69 known_25 -0.17 1.93 -1.4 -1431.46 -5614.31 4182.85 13.75 8.38 -8.38 0.39 1.45 0.47 1.68 -2058.31 844.33 -205.49 -91.18 4039.49 -8143.15 4182.85 79.19 289.51 542.07 831.58 known_26 1.2 3.14 -2.26 -1842.71 -8269.11 6426.4 -42.94 8.98 -8.98 0.15 0.54 0.71 1.22 -2642.38 1076.19 -259.98 -117.96 6248.91 -12573.9 6426.4 101.41 477.03 906.08 1372.11 known_27 0.67 4.02 -3.73 -1501.61 -6567.31 5065.7 13.26 9.39 -9.39 0.05 1.3 0.48 1.77 -2099.75 858.7 -237.05 -111.97 4918.41 -9895.65 5065.7 88.45 192.11 1856.26 1970.68 known_28 0.8 2.74 -1.56 -1686.88 -6907.22 5220.33 -36.21 9.05 -9.05 0.09 0.56 0.76 1.07 -2442.74 995 -226.17 -101.63 5060.31 -10191.99 5220.33 88.66 295.45 886.84 1176.79 known_29 0.54 2.37 -0.96 -1531.04 -5640.38 4109.34 -29.31 9.12 -9.13 0.1 0.95 0.69 1.48 -2243.01 913.72 -192.35 -85.3 3966.79 -8000.24 4109.34 75.9 151.22 856.24 1007.46 known_30 -0.13 2.78 -2.27 -1210.45 -4353.03 3142.58 14.79 9.56 -9.56 0.16 1.34 0.04 1.31 -1724.72 700.62 -171.45 -79.52 3031.3 -6109.27 3142.58 64.62 148.45 530.29 678.74 known_31 0.59 2.86 -2.89 -1992.94 -9380.92 7387.98 10.21 10.08 -10.08 -1 6.1 0.18 5.93 -2859.97 1172.59 -293.85 -130.33 7153.56 -14422.92 7387.98 118.62 341.99 1172.64 1503.64 known_32 0.02 1.82 -1.79 -2250.83 -10794.07 8543.24 -96.66 9.09 -9.09 -0.45 3.17 1.05 4.19 -3259.26 1337.8 -317.53 -140.01 8297.81 -16712.88 8543.24 128.17 566.43 1453.24 2008.55 known_33 0.12 2.21 -1.86 -1930.81 -9097.68 7166.88 -65.69 9.42 -9.42 -0.36 1.8 0.58 1.88 -2745.96 1130.92 -298.5 -134.46 6950.44 -14000.12 7166.88 117.19 252.52 1493.27 1734.82 known_34 -0.07 2.15 -2.12 -1610.18 -7620.06 6009.88 -20.8 9.93 -9.93 -0.35 2.4 0.43 2.84 -2227.38 917.37 -277.49 -128.7 5825.75 -11729.62 6009.88 106.02 246.6 1037 1272.64 known_35 0.42 1.22 -1.07 -1619.19 -6588.24 4969.05 -53.22 9.5 -9.5 -0.43 3.03 1.11 4.13 -2343.47 965.41 -231.32 -101.86 4792.26 -9669.27 4969.05 92.04 320.99 540.73 861.72 known_36 0.58 2.72 -2.43 -1791.56 -6890.09 5098.53 6.75 8.59 -8.59 0.03 1.36 0.45 1.81 -2650.3 1075.76 -206.88 -90.53 4945.03 -9963.17 5098.53 80.38 290.22 1306.61 1596.82 known_37 1.07 3.97 -3.68 -1726.36 -6796.89 5070.52 1.52 9.41 -9.41 -0.14 2.39 0.1 2.29 -2514.01 1011 -206.78 -95.28 4934.37 -9926.18 5070.52 78.72 455.89 935.86 1386.24 known_38 0.53 3.45 -3.05 -1570.49 -5604.88 4034.39 9.22 9.6 -9.6 -0.14 2.02 0.05 1.97 -2314.38 929.84 -172.92 -78.93 3917.16 -7885.66 4034.39 65.89 436.33 583.07 1019.41 known_39 0.72 2 -2.23 -2157.02 -9543.15 7386.13 -11.4 9.8 -9.8 -1.07 6.24 0.27 6.45 -3174.46 1299.46 -279.06 -119.58 7143.65 -14413.16 7386.13 116.61 329.47 1251.59 1575.38 known_40 0.76 2.38 -1.53 -2006.9 -8378.51 6371.62 -67.03 9.2 -9.2 0.05 1.54 0.7 1.45 -2957.22 1203.81 -245.43 -107.18 6183.14 -12455.63 6371.62 99.12 537.52 1051.24 1583.11 known_41 1.4 3.47 -2.49 -1850.1 -6849.25 4999.15 -11.29 9.36 -9.36 -0.35 0.23 0.5 0.56 -2783.6 1134.39 -190.5 -84.18 4849.21 -9774.57 4999.15 73.79 546.51 2395.42 2941.93 known_42 0.44 1.94 -1.91 -1752.01 -7259.89 5507.88 44.34 8.74 -8.74 -0.38 3.02 0.57 3.56 -2530.37 1033.4 -243.65 -107.05 5324.52 -10736.74 5507.88 95.65 396.05 1117.14 1513.19 known_43 1.5 3.85 -4.38 -2481.39 -13101.02 10619.63 13.5 9.8 -9.8 -0.69 2.37 0.36 2.65 -3520.03 1439.93 -373.78 -170.28 10363.08 -20839.94 10619.63 142.76 600.42 3338.08 3769.87 known_44 1.08 4.08 -3.83 -1930.56 -6878.59 4948.03 2.92 9.62 -9.62 -0.47 1.06 0.03 1.03 -2904.98 1159.93 -174.36 -78.3 4820.86 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