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Atom ID | Atom Type | SMILES Canonical ID | SMILES Symmetry Class | Neighbors | InChI Canonical ID | InChI Symmetry Class | Empirical Chemical Shift | Theoretical Chemical Shift | Experimental Chemical Shift | Literature NMR Data |
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1 | C3 | 16 | 14 | 11,15,12,7 | 3 | 3 | 45.0 | N_A | N_A | N_A |
2 | N | 11 | 9 | 16,13,2 | 6 | 6 | N_A | N_A | N_A | N_A |
3 | C2 | 15 | 13 | 16,14,5,6 | 1 | 1 | 24.8 | N_A | N_A | N_A |
4 | C4 | 12 | 10 | 16,10,8 | 5 | 5 | 175.0 | N_A | N_A | N_A |
5 | C4 | 13 | 11 | 11,14,9 | 4 | 4 | 178.0 | N_A | N_A | N_A |
6 | C2 | 14 | 12 | 15,13,3,4 | 2 | 2 | 31.9 | N_A | N_A | N_A |
7 | O | 10 | 8 | 12,1 | 8 | 8 | N_A | N_A | N_A | N_A |
8 | O | 8 | 6 | 12 | 9 | 8 | N_A | N_A | N_A | N_A |
9 | O | 9 | 7 | 13 | 7 | 7 | N_A | N_A | N_A | N_A |
10 | H | 7 | 5 | 16 | N_A | N_A | 4.05 | N_A | N_A | N_A |
11 | H | 5 | 4 | 15 | N_A | N_A | 2.195 | N_A | N_A | N_A |
12 | H | 6 | 4 | 15 | N_A | N_A | 2.445 | N_A | N_A | N_A |
13 | H | 3 | 3 | 14 | N_A | N_A | 2.08 | N_A | N_A | N_A |
14 | H | 4 | 3 | 14 | N_A | N_A | 2.18 | N_A | N_A | N_A |
15 | H | 2 | 2 | 11 | N_A | N_A | 7.79 | N_A | N_A | N_A |
16 | H | 1 | 1 | 10 | N_A | N_A | 12.35 | N_A | N_A | N_A |
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