[
  {
    "molid": "mol13678",
    "smiles": "Cc1nc([N+](=O)[O-])c[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc([N+](=O)[O-])c[nH]1",
        "std_free_energy": -6.833583831787109,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH]cc([N+](=O)[O-])[nH+]1",
        "std_free_energy": 2.610874891281128,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1nc([N+](=O)[O-])c[n-]1",
        "std_free_energy": 0.6835449934005737,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.75,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 0.86,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]