[
  {
    "molid": "mol25541",
    "smiles": "CC(C)(C)c1n[nH]c(C(C)(C)C)c1[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)c1n[nH]c(C(C)(C)C)c1[N+](=O)[O-]",
        "std_free_energy": -6.862239837646484,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)(C)c1[nH][nH+]c(C(C)(C)C)c1[N+](=O)[O-]",
        "std_free_energy": 7.854320049285889,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)(C)c1n[n-]c(C(C)(C)C)c1[N+](=O)[O-]",
        "std_free_energy": 1.2383477687835693,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.29,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -0.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]