Version2.4 2021-04-27T05:32:47Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 13-Sep-2018 #N HF/6-31G(d) OPT=(MaxStep=1,RFO,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C1C[C@@H]2C=C[C@H]1[C@H]([C@H]2C(=O)[O-])C(=O)[O-] C03136875 RHF 6-31G(d) (6D,7F) C1C[C@@H]2C=C[C@H]1[C@H]([C@H]2C(=O)[O-])C(=O)[O-] C01[X(C10H10O4)] 66 C1 230 [O-]C(=O)[C@@H]1[C@H]2CC[C@@H]([C@@H]1C(=O)[O-])C=C2 [O-]C(=O)[C@@H]1[C@H]2CC[C@@H]([C@@H]1C(=O)[O-])C=C2 [O-]C(=O)[C@@H]1[C@H]2CC[C@H](C=C2)[C@@H]1C([O-])=O InChIKey=FUBZERMWPMTSEB-KVFPUHGPSA-L InChI=1S/C10H12O4/c11-9(12)7-5-1-2-6(4-3-5)8(7)10(13)14/h1-2,5-8H,3-4H2,(H,11,12)(H,13,14)/p-2/t5-,6+,7-,8+ InChI=1/C10H12O4/c11-9(12)7-5-1-2-6(4-3-5)8(7)10(13)14/h1-2,5-8H,3-4H2,(H,11,12)(H,13,14)/p-2/t5-,6+,7-,8+/fC10H10O4/q-2 C1C[C@@H]2C=C[C@H]1[C@H]([C@H]2C(=O)[O-])C(=O)[O-] C01[X(C10H10O4)] 66 C01 230 [O-]C(=O)[C@@H]1[C@H]2CC[C@@H]([C@@H]1C(=O)[O-])C=C2 [O][C]([O])[C@@H]1[C@H]2CC[C@@H]([C@@H]1[C]([O])[O])C=C2 [O][C]([O])[C@@H]1[C@H]2CC[C@H](C=C2)[C@@H]1[C]([O])[O] InChIKey=IWKBPXIJSYZZED-KVFPUHGPSA-N InChI=1S/C10H10O4/c11-9(12)7-5-1-2-6(4-3-5)8(7)10(13)14/h1-2,5-8H,3-4H2/t5-,6+,7-,8+ InChI=1/C10H10O4/c11-9(12)7-5-1-2-6(4-3-5)8(7)10(13)14/h1-2,5-8H,3-4H2/t5-,6+,7-,8+ 930.7953595029 -683.8593614 1-A 2303.6850 52 178 230 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.15635 -20.15052 -20.15035 -20.14996 -10.99737 -10.99407 -10.98630 -10.98545 -10.96670 -10.95931 -10.95617 -10.95296 -10.93015 -10.92749 -1.04120 -1.03646 -0.93502 -0.93118 -0.89533 -0.76022 -0.75378 -0.72457 -0.58469 -0.55479 -0.54368 -0.44340 -0.41650 -0.41444 -0.36873 -0.34476 -0.33557 -0.31597 -0.29145 -0.28663 -0.27624 -0.27321 -0.26730 -0.26281 -0.24425 -0.23300 -0.20985 -0.20423 -0.19482 -0.16279 -0.14971 -0.08867 -0.06755 -0.06171 -0.05663 -0.05145 -0.05057 -0.03969 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.45084 0.45762 0.48654 0.50744 0.52516 0.55204 0.55707 0.55973 0.57386 0.58970 0.59821 0.60471 0.62572 0.64080 0.65676 0.66533 0.67058 0.72224 0.73372 0.74882 0.81214 0.82824 0.84646 0.85422 0.87856 0.91399 0.92265 0.93796 0.95115 0.98497 1.03353 1.05103 1.06207 1.10733 1.13334 1.14718 1.15212 1.15908 1.17381 1.18247 1.20739 1.21025 1.21313 1.22075 1.23180 1.27386 1.27668 1.29793 1.31040 1.33731 1.35341 1.35466 1.36091 1.36458 1.37564 1.38308 1.39309 1.40477 1.40755 1.42457 1.43583 1.45335 1.46291 1.47316 1.47645 1.48314 1.49224 1.51226 1.52160 1.53991 1.58437 1.60325 1.61717 1.62980 1.67033 1.69202 1.70716 1.74273 1.75378 1.77073 1.78311 1.81583 1.83977 1.87324 1.89061 1.91485 1.96183 2.01927 2.07715 2.09411 2.10549 2.13463 2.16565 2.18054 2.20812 2.21399 2.26739 2.27732 2.29361 2.31230 2.33608 2.35046 2.35912 2.37735 2.41961 2.42428 2.45432 2.48267 2.49338 2.50555 2.50760 2.51453 2.53876 2.54239 2.57212 2.58675 2.59688 2.60867 2.61859 2.63914 2.65859 2.66940 2.67832 2.70097 2.70632 2.72082 2.74619 2.75827 2.76907 2.82948 2.84693 2.86177 2.89204 2.93426 2.96588 2.98694 3.01188 3.06780 3.07364 3.10168 3.13295 3.14648 3.15713 3.18047 3.23773 3.27515 3.30972 3.32410 3.33768 3.39030 3.39981 3.43288 3.47208 3.49390 3.54246 3.59604 3.60643 3.63653 3.64123 3.66989 3.72136 3.74143 3.89013 3.92228 4.68403 4.73852 4.83431 4.91933 4.99529 5.00462 5.10934 5.17422 5.19608 5.26517 5.29514 5.38379 5.50417 5.71642

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|XX|YY|ZZ|XY|XZ|YZ| -12.2354 -8.3481 20.5835 -2.5178 1.3297 3.0192

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26.499542 8 6 8

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