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Record Count: 438090
Id Cidd Fcv Redu Stoi Heat Of Formation Dipole Homo Lumo Charge
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396787 135029223 1 FO3H13C17 AB3C13D17 -101.46 1.48 -9.21 -0.63 0
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396788 135029225 1 H21C23 A21B23 98.15 0.46 0.0 0.0 1
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396789 135029226 1 H21C23 A21B23 98.22 0.47 0.0 0.0 1
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396790 135029227 1 NH23C28 AB23C28 156.06 1.7 -8.27 -0.37 0
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396791 135029228 1 NO2H22C28 AB2C22D28 131.99 1.78 0.0 0.0 0
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396792 135029229 1 O2C17H18 A2B17C18 -49.31 3.94 -8.74 -0.03 0
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396793 135029231 1 BrOC13H13 ABC13D13 25.02 3.77 -9.81 -1.04 0
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396794 135029232 1 N2H12C15 A2B12C15 95.13 2.81 -7.8 -0.68 1
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396795 135029233 1 N2H13C15 A2B13C15 82.8 1.41 0.0 0.0 0
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396796 135029234 1 O2N3H27C29 A2B3C27D29 0.03 3.08 -8.16 -0.85 0
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396797 135029235 1 ClNOH24C30 ABCD24E30 52.91 0.79 -8.44 -0.12 0
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396798 135029236 1 NOC29H31 ABC29D31 11.77 1.51 -8.31 0.05 0
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396800 135029239 1 SiO2C15H22 AB2C15D22 -107.5 1.35 -8.71 -0.42 0
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396801 135029240 1 OH18C22 AB18C22 34.37 1.84 -8.84 -0.42 1
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396802 135029241 1 CuOC5H8 ABC5D8 33.68 0.76 0.0 0.0 0
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396803 135029242 1 NO2H11C15 AB2C11D15 4.98 3.95 -9.79 -1.18 0
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396805 135029246 1 O3C17H26 A3B17C26 -130.75 4.73 -9.98 -0.43 0
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396806 135029251 1 PN6O7C8H15 AB6C7D8E15 -304.38 3.48 -9.81 -0.22 1
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396807 135029255 1 NO3C7H14 AB3C7D14 -116.02 3.87 0.0 0.0 0
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396808 135029257 1 O5H12C17 A5B12C17 -77.48 5.7 -9.77 -0.93 0
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396809 135029260 1 O3H16C22 A3B16C22 -25.72 4.95 -9.34 -1.02 0
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396810 135029261 1 BrO3H11C16 AB3C11D16 -45.19 5.58 -9.68 -1.35 0
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396811 135029263 1 SO3H12C18 AB3C12D18 -31.06 4.02 -8.71 -1.25 0
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396812 135029266 1 PO5C13H19 AB5C13D19 -268.16 2.15 -9.29 0.03 0
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396813 135029267 1 NSBr2O2C16H19 ABC2D2E16F19 -80.45 7.56 -9.41 -0.6 0
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396814 135029268 1 NSBr2O2C15H19 ABC2D2E15F19 -85.02 6.36 -9.57 -0.5 0
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396815 135029271 1 NOH23C29 ABC23D29 83.02 0.92 -8.25 -0.49 0
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396816 135029272 1 NSO2C17H21 ABC2D17E21 -52.06 6.93 -8.24 -0.36 0
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396817 135029273 1 PH13C18 AB13C18 73.16 1.48 -8.25 -0.73 0
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396818 135029274 1 OPH13C18 ABC13D18 14.34 5.58 -9.09 -1.11 0
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396819 135029275 1 OC18H22 AB18C22 -24.05 1.62 -9.38 0.19 0
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396820 135029276 2 SO2C31H40 AB2C31D40 -113.9 3.96 -8.25 -2.08 -1
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396821 135029277 2 SO3C46H60 AB3C46D60 -183.97 4.19 -8.65 -2.19 -4
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396822 135029279 2 SO3C46H60 AB3C46D60 -170.1 4.55 -8.49 -2.41 0
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396823 135029280 2 SO3C46H62 AB3C46D62 -302.17 5.82 -8.19 -1.62 0
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396824 135029281 2 OH14C30 AB14C30 331.98 6.14 -8.63 -1.29 0
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396825 135029282 1 O5H16C17 A5B16C17 -159.69 4.85 -9.77 -0.84 0
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396826 135029283 1 NSO2C9H11 ABC2D9E11 -10.33 6.49 -10.08 0.18 0
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396827 135029285 1 SO2N4C18H22 AB2C4D18E22 44.03 7.06 -8.96 -0.53 0
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396829 135029287 1 SO2N4C20H20 AB2C4D20E20 79.09 6.85 -9.06 -0.57 0
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396831 135029289 1 O3H14C18 A3B14C18 -57.78 1.23 -9.02 -1.01 0
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396832 135029290 1 SO4C10H14 AB4C10D14 -148.27 4.54 -10.32 -1.42 0
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396833 135029291 1 O3C36H40 A3B36C40 -86.6 3.22 -8.32 -0.93 0
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396834 135029292 1 NF3O3C10H14 AB3C3D10E14 -288.31 3.68 -9.94 0.12 0
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396835 135029295 1 NO4C20H23 AB4C20D23 -117.78 2.37 -8.08 0.22 0
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396836 135029298 1 NO3C19H21 AB3C19D21 -77.88 2.54 -8.18 0.21 0
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396837 135029300 1 ClNSO3H12C15 ABCD3E12F15 -14.35 5.65 -9.18 -0.88 0
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396838 135029301 1 ClNSO3H12C15 ABCD3E12F15 -15.34 5.23 -9.24 -0.99 0
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396839 135029302 1 BrNSO3H12C15 ABCD3E12F15 -2.76 5.38 -9.18 -0.93 0
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396840 135029303 1 FNSO3H12C15 ABCD3E12F15 -52.67 5.28 -9.16 -0.8 0
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396841 135029304 1 NSO4H15C16 ABC4D15E16 -45.58 5.06 -9.07 -0.72 0
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396842 135029309 1 N2O3H10C16 A2B3C10D16 -22.59 1.65 -8.96 -1.56 0
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396843 135029311 2 NOSC21H21 ABCD21E21 78.36 1.17 -8.59 -0.18 0
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396844 135029312 1 SN2O2H40C42 AB2C2D40E42 343.56 3.49 -8.25 -0.88 -1
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396845 135029316 1 SN2O5C27H29 AB2C5D27E29 -90.11 5.23 0.0 0.0 0
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396846 135029318 1 NO2H19C22 AB2C19D22 78.24 1.69 -8.22 -0.7 0
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396847 135029325 1 ClSeC15H15 ABC15D15 10.88 2.94 -8.26 -0.15 0
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396848 135029326 1 SN2O2C13H16 AB2C2D13E16 -51.99 3.38 -8.6 -0.22 0
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396849 135029329 1 SO2N4C21H22 AB2C4D21E22 76.1 6.96 -8.99 -0.64 0
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396851 135029334 1 SO2H14C15 AB2C14D15 -32.05 3.06 -8.79 -1.25 0
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396852 135029341 1 O3H14C17 A3B14C17 -53.05 2.98 -9.35 -0.74 0
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396853 135029345 1 IN4H41C50 AB4C41D50 254.44 5.84 -8.88 -1.07 0
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396854 135029346 1 ClNO2C20H20 ABC2D20E20 -44.35 2.26 -8.6 -0.04 0
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396855 135029349 1 SN2O4H56C58 AB2C4D56E58 53.44 3.85 -8.43 -0.48 0
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396856 135029350 1 CuO2C8H8 AB2C8D8 14.01 3.59 0.0 0.0 0
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396857 135029351 1 SN2O2H14C17 AB2C2D14E17 25.28 3.08 -9.44 -1.35 0
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396858 135029352 1 OSN2H12C17 ABC2D12E17 108.75 2.25 -8.8 -1.27 0
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396859 135029353 1 OSN2H12C17 ABC2D12E17 77.81 4.85 -9.24 -1.23 0
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396860 135029355 1 NO4H15C19 AB4C15D19 -76.74 7.9 -8.98 -1.27 0
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396861 135029356 1 ClON3H14C16 ABC3D14E16 39.11 2.59 -9.21 -0.5 0
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396862 135029357 1 O7C18H18 A7B18C18 -238.39 2.73 -10.34 -1.54 0
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396863 135029358 1 OH16C19 AB16C19 39.75 1.08 -8.51 -0.42 0
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396864 135029360 2 PO2C23H23 AB2C23D23 -32.72 3.11 -8.02 0.16 0
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396865 135029361 2 PO2C24H25 AB2C24D25 119.76 4.59 -5.74 -1.98 0
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396866 135029362 2 PO2C23H23 AB2C23D23 -33.5 2.96 -7.95 0.14 0
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396867 135029363 1 SN2O2H14C16 AB2C2D14E16 -5.83 2.55 -8.62 -0.61 0
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396868 135029365 1 N2O5C23H30 A2B5C23D30 -221.52 3.76 -9.09 -0.45 0
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396869 135029367 1 SN3C15H19 AB3C15D19 34.99 5.71 -8.43 -0.37 0
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396870 135029368 1 O2N3H15C16 A2B3C15D16 12.59 6.75 -8.6 -0.26 -2
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396871 135029371 1 SO4C60H80 AB4C60D80 -127.67 2.73 -8.38 -2.54 -3
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396872 135029372 1 SO4C60H80 AB4C60D80 -127.51 2.76 -8.38 -2.54 -4
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396873 135029374 1 SO4C60H80 AB4C60D80 -124.25 2.34 -8.35 -2.55 -6
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396874 135029375 2 SO3C46H60 AB3C46D60 -172.96 2.28 -8.66 -2.26 0
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396875 135029376 1 ClNO2C10H12 ABC2D10E12 -77.05 5.3 -10.04 -0.58 0
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396876 135029377 1 O5H32C53 A5B32C53 401.03 16.54 -7.8 -1.67 0
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396877 135029378 1 O5H28C53 A5B28C53 38.98 12.19 -7.75 -1.81 0
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396878 135029380 1 OH32C49 AB32C49 198.38 6.64 -8.79 -1.23 0
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396879 135029382 1 NSO4C21H21 ABC4D21E21 -113.71 5.91 -8.91 -0.56 0
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396880 135029383 1 NSO4C19H27 ABC4D19E27 -166.81 4.63 -9.15 -0.59 0
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396881 135029384 1 O4N5H17C21 A4B5C17D21 20.83 7.02 -9.38 -1.71 0
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396882 135029385 1 ClO2N5H16C20 AB2C5D16E20 49.29 4.22 -9.57 -1.65 0
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396883 135029386 1 O2N5C17H17 A2B5C17D17 23.24 5.52 -9.62 -1.55 0
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396884 135029387 1 O2N5H15C16 A2B5C15D16 33.88 4.95 -9.96 -1.63 0
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396885 135029388 1 O2N5H17C20 A2B5C17D20 59.07 5.95 -9.49 -1.53 0
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396886 135029389 1 O2N3H21C23 A2B3C21D23 4.85 2.95 -8.67 -1.14 3
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396887 135029391 1 ON2H21C22 AB2C21D22 48.15 3.28 0.0 0.0 0
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396888 135029392 1 O2N5H19C24 A2B5C19D24 55.71 5.41 -8.65 -1.24 0
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396889 135029394 1 ON2C19H20 AB2C19D20 18.66 4.69 -8.77 -0.48 0
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396890 135029395 1 SO4N6H10C11 AB4C6D10E11 -3.97 3.33 -10.63 -2.0 0
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396891 135029396 1 ClO3N4C14H17 AB3C4D14E17 -51.14 3.19 -9.17 -0.44 0