[
  {
    "molid": "mol26512",
    "smiles": "COc1nc2cc([N+](=O)[O-])ccc2n1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1nc2cc([N+](=O)[O-])ccc2n1C",
        "std_free_energy": -7.192215919494629,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1[nH+]c2cc([N+](=O)[O-])ccc2n1C",
        "std_free_energy": 2.9835362434387207,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.17,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]