[
  {
    "molid": "mol26513",
    "smiles": "CC(O)c1nc2cc([N+](=O)[O-])ccc2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H](O)c1nc2cc([N+](=O)[O-])ccc2[nH]1",
        "std_free_energy": -7.649765968322754,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@H](O)c1[nH]c2ccc([N+](=O)[O-])cc2[nH+]1",
        "std_free_energy": 1.856856346130371,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]