Version2.4 2021-07-01T08:31:58Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 13-Sep-2018 #N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE [C@@H]1([C@](C(=NC(=N1)[O-])[O-])([N+](=O)[O-])F)F C59366491 RHF 6-31G(d) (6D,7F) [C@@H]1([C@](C(=NC(=N1)[O-])[O-])([N+](=O)[O-])F)F C01[X(C4H1F2N3O4)] 36 C1 197 [O-]C1=N[C@H]([C@@](C(=N1)[O-])(F)[N+](=O)[O-])F [O-]C1=N[C@H]([C@@](C(=N1)[O-])(F)[N+](=O)[O-])F [O-]C1=N[C@@H](F)[C@](F)(C(=N1)[O-])[N+]([O-])=O InChIKey=GVJKYYYXHWTWAX-HWCWNYAQSA-L InChI=1S/C4H3F2N3O4/c5-1-4(6,9(12)13)2(10)8-3(11)7-1/h1H,(H2,7,8,10,11)/p-2/t1-,4-/m1/s1 InChI=1/C4H3F2N3O4/c5-1-4(6,9(12)13)2(10)8-3(11)7-1/h1H,(H2,7,8,10,11)/p-2/t1-,4-/m1/s1/fC4HF2N3O4/q-2 [C@@H]1([C@](C(=NC(=N1)[O-])[O-])([N+](=O)[O-])F)F C01[X(C4H1F2N3O4)] 36 C01 197 [O-]C1=N[C@H]([C@@](C(=N1)[O-])(F)[N+](=O)[O-])F F[C@]1([N]([O])[O])[C]([O])[N][C]([N][C@H]1F)=O [O][C]1[N]C(=O)[N][C@@H](F)[C@@]1(F)N([O])[O] InChIKey=QKWOLRAIJKXSSO-HWCWNYAQSA-N InChI=1S/C4HF2N3O4/c5-1-4(6,9(12)13)2(10)8-3(11)7-1/h1H/t1-,4-/m1/s1 InChI=1/C4HF2N3O4/c5-1-4(6,9(12)13)2(10)8-3(11)7-1/h1H/t1-,4-/m1/s1 868.6503963626 -813.5150335 1-A 1834.0092 49 148 197 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -26.04125 -25.99121 -20.34318 -20.34150 -20.19334 -20.15109 -15.58625 -15.18923 -15.16827 -11.08278 -11.05162 -11.02321 -11.00877 -1.38278 -1.34875 -1.29791 -1.15314 -1.04892 -1.01663 -0.89733 -0.82574 -0.80149 -0.64749 -0.57192 -0.53000 -0.51177 -0.48405 -0.46890 -0.43676 -0.43540 -0.40515 -0.39504 -0.37646 -0.35299 -0.31374 -0.29526 -0.26556 -0.25235 -0.24344 -0.23123 -0.22548 -0.19440 -0.18439 -0.13844 -0.10173 -0.07092 -0.04707 -0.02962 -0.00630 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.38124 0.47451 0.55585 0.59314 0.61037 0.68310 0.72278 0.75500 0.75814 0.77772 0.80751 0.83270 0.85575 0.88851 0.91241 0.99078 1.00781 1.02971 1.06177 1.08579 1.11631 1.13497 1.14845 1.16374 1.17427 1.20936 1.21620 1.23669 1.25619 1.27046 1.27513 1.30655 1.34264 1.35840 1.36774 1.37653 1.38492 1.41584 1.44099 1.45632 1.46786 1.47385 1.49044 1.52118 1.54015 1.54811 1.56833 1.58377 1.62201 1.64310 1.65899 1.68100 1.70185 1.70994 1.73100 1.75297 1.81578 1.85623 1.90826 1.92937 1.94946 1.96402 1.97736 1.99330 2.01569 2.03319 2.05158 2.05895 2.09111 2.13353 2.16369 2.20757 2.24286 2.26298 2.27869 2.30276 2.32291 2.36231 2.36963 2.38726 2.40062 2.41601 2.43972 2.44808 2.45760 2.46823 2.47659 2.48696 2.51154 2.52683 2.54640 2.57474 2.59736 2.62784 2.64439 2.65709 2.70256 2.72186 2.74182 2.75450 2.77518 2.80820 2.82891 2.87722 2.89909 2.92258 2.93447 2.99681 3.04782 3.07580 3.10247 3.13554 3.14892 3.21717 3.23646 3.26765 3.28385 3.32315 3.33944 3.37764 3.40616 3.42136 3.50325 3.52076 3.56192 3.58740 3.64746 3.67044 3.68229 3.70488 3.75063 3.82378 3.84087 4.00192 4.04647 4.42336 4.53315 4.62520 4.76131 4.82830 4.87838 4.99425 5.17564 5.27198 5.34762 5.41532 5.64641 6.44301

10.54541 -7.6640 -2.2214 -2.2900 8.3016 |XX|YY|ZZ|XY|XZ|YZ| -125.7371 -105.5222 -79.7714 2.4091 -4.2718 2.2723

|XX|YY|ZZ|XY|XZ|YZ| -22.0602 -1.8453 23.9055 2.4091 -4.2718 2.2723

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23.398513 6 6 7 4 2

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