Version2.4 2021-04-30T04:23:47Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 27-Oct-2018 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C([C@H](C(=O)[O-])NC=C1C(=O)NC(=O)NC1=O)C(=O)[O-] C20573454 RHF 6-31G(d) (6D,7F) C([C@H](C(=O)[O-])NC=C1C(=O)NC(=O)NC1=O)C(=O)[O-] C01[X(C9H7N3O7)] 72 C1 299 [O-]C(=O)C[C@H](C(=O)[O-])NC=C1C(=O)NC(=O)NC1=O [O-]C(=O)C[C@H](C(=O)[O-])NC=C1C(=O)NC(=O)NC1=O [O-]C(=O)C[C@@H](NC=C1C(=O)NC(=O)NC1=O)C([O-])=O InChIKey=GKHSWPTVBFTDBW-SCSAIBSYSA-L InChI=1S/C9H9N3O7/c13-5(14)1-4(8(17)18)10-2-3-6(15)11-9(19)12-7(3)16/h2,4,10H,1H2,(H,13,14)(H,17,18)(H2,11,12,15,16,19)/p-2/t4-/m1/s1 InChI=1/C9H9N3O7/c13-5(14)1-4(8(17)18)10-2-3-6(15)11-9(19)12-7(3)16/h2,4,10H,1H2,(H,13,14)(H,17,18)(H2,11,12,15,16,19)/p-2/t4-/m1/s1/fC9H7N3O7/h11-12H/q-2 C([C@H](C(=O)[O-])NC=C1C(=O)NC(=O)NC1=O)C(=O)[O-] C01[X(C9H7N3O7)] 72 C01 299 [O-]C(=O)C[C@H](C(=O)[O-])NC=C1C(=O)NC(=O)NC1=O O=C1N[C](=O)[C]([C](=O)N1)[CH][NH][C@@H]([C]([O])[O])C[C]([O])[O] [O][C]([O])C[C@@H](N[CH][C]1C(=O)NC(=O)NC1=O)[C]([O])[O] InChIKey=CUGPXVJEEAISES-SCSAIBSYSA-N InChI=1S/C9H7N3O7/c13-5(14)1-4(8(17)18)10-2-3-6(15)11-9(19)12-7(3)16/h2,4,10H,1H2,(H2,11,12,15,16,19)/t4-/m1/s1 InChI=1/C9H7N3O7/c13-5(14)1-4(8(17)18)10-2-3-6(15)11-9(19)12-7(3)16/h2,4,10H,1H2,(H2,11,12,15,16,19)/t4-/m1/s1/f/h11-12H 1408.8810959518 -1032.3777397 1-A 6086.0793 70 229 299 |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| -20.36251 -20.33697 -20.33345 -20.22079 -20.21424 -20.20549 -20.19857 -15.42828 -15.42795 -15.38563 -11.22418 -11.17167 -11.17108 -11.09724 -11.05815 -11.04396 -11.01826 -11.00888 -10.95718 -1.25397 -1.20496 -1.20161 -1.10966 -1.09205 -1.08921 -1.05699 -1.03516 -1.00125 -0.98366 -0.86960 -0.78544 -0.71621 -0.68270 -0.67863 -0.62341 -0.59177 -0.56779 -0.49383 -0.48641 -0.47885 -0.47025 -0.44769 -0.43916 -0.42798 -0.41915 -0.40317 -0.38122 -0.37750 -0.37049 -0.35751 -0.34084 -0.32363 -0.32009 -0.30050 -0.29989 -0.29662 -0.27807 -0.25504 -0.24556 -0.23791 -0.23165 -0.22600 -0.22232 -0.13790 -0.13301 -0.12112 -0.11512 -0.11427 -0.10347 -0.09082 |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|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| 0.32947 0.37691 0.40754 0.41025 0.43652 0.50580 0.52038 0.53014 0.53302 0.55111 0.57068 0.58430 0.58875 0.59776 0.61782 0.64586 0.65662 0.66909 0.67758 0.68635 0.69256 0.72622 0.75450 0.75642 0.77950 0.78432 0.81790 0.83389 0.84204 0.86247 0.88361 0.88762 0.92262 0.93644 0.96217 0.99141 1.00123 1.00638 1.01498 1.02410 1.06240 1.08250 1.08967 1.10318 1.11835 1.12680 1.13649 1.15075 1.15270 1.16946 1.17230 1.17814 1.19143 1.19749 1.21555 1.23897 1.24893 1.26068 1.26876 1.27590 1.29020 1.29343 1.30823 1.32225 1.33897 1.34340 1.35953 1.36780 1.37465 1.39136 1.39840 1.40730 1.41331 1.42365 1.44200 1.45569 1.47336 1.48937 1.49890 1.50426 1.52287 1.52532 1.53128 1.54221 1.55636 1.56416 1.58878 1.59946 1.60916 1.61494 1.62950 1.66392 1.66911 1.68253 1.68898 1.69755 1.71119 1.74282 1.75875 1.77339 1.78558 1.81275 1.83744 1.84179 1.85320 1.86433 1.87401 1.89957 1.91578 1.93778 1.95247 1.97826 1.98794 2.00456 2.03029 2.03539 2.05237 2.07119 2.09894 2.14649 2.20892 2.21392 2.22647 2.24321 2.25308 2.26394 2.28167 2.28771 2.29946 2.30253 2.31782 2.32287 2.33119 2.34407 2.35088 2.35274 2.36975 2.37823 2.39458 2.41157 2.42817 2.44187 2.44815 2.45298 2.46277 2.47312 2.47969 2.50063 2.50438 2.50538 2.54249 2.55424 2.58785 2.59270 2.60465 2.62429 2.63999 2.64829 2.65967 2.68193 2.70086 2.71544 2.75689 2.77053 2.78986 2.80412 2.82428 2.82904 2.84135 2.87042 2.87810 2.89476 2.91277 2.95385 3.01563 3.01720 3.08262 3.11771 3.12673 3.13439 3.14203 3.15021 3.15724 3.19961 3.21176 3.24301 3.25160 3.28416 3.29282 3.34027 3.39823 3.40530 3.45430 3.48993 3.50699 3.55433 3.56578 3.57713 3.57855 3.59103 3.60009 3.60988 3.63062 3.68221 3.69230 3.71571 3.84780 3.87134 3.96850 4.05643 4.57464 4.60118 4.61060 4.62949 4.66290 4.71446 4.73667 4.77171 4.88211 4.90188 4.98902 5.02993 5.05792 5.08397 5.23586 5.26575 5.29529 5.37417 5.40180

11.43658 -15.6323 -1.8520 0.7801 15.7610 |XX|YY|ZZ|XY|XZ|YZ| -227.5997 -178.1115 -124.5548 0.9439 0.2339 7.8953

|XX|YY|ZZ|XY|XZ|YZ| -50.8444 -1.3562 52.2005 0.9439 0.2339 7.8953

|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| -72.6250 -25.8058 5.9500 -167.4020 34.5869 10.4913 -38.8841 -25.8917 9.5685 64.2156

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36.463648 6 6 7 4 2

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