[
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    "molid": "mol34876",
    "smiles": "COc1cncc(N/C(=C/[N+](=O)[O-])N[C@@H](C)C(C)(C)C)c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1c[nH+]cc(N/C(=C/[N+](=O)[O-])N[C@@H](C)C(C)(C)C)c1",
        "std_free_energy": -0.3374656140804291,
        "relative_population": 0.4573807146768114
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cncc([NH2+]/C(=C/[N+](=O)[O-])N[C@@H](C)C(C)(C)C)c1",
        "std_free_energy": 0.04571547359228134,
        "relative_population": 0.3117916044227197
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cncc(N/C(=C/[N+](=O)[O-])[NH2+][C@@H](C)C(C)(C)C)c1",
        "std_free_energy": 0.34637904167175293,
        "relative_population": 0.23082768090046885
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "COc1cncc([NH2+]/C(=C/[N+](=O)[O-])[NH2+][C@@H](C)C(C)(C)C)c1",
        "std_free_energy": 6.960908889770508,
        "relative_population": 0.9986946119081096
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    ],
    "macro_pka_values": [
      {
        "pka_value": 1.86000001430511,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]