[
  {
    "molid": "mol21850",
    "smiles": "COc1ccc(Cc2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(Cc2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1",
        "std_free_energy": -6.451026916503906,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(Cc2[nH]c3ccc([N+](=O)[O-])cc3[nH+]2)cc1",
        "std_free_energy": -2.5207622051239014,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.26,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Organic Oxygen Acids and Nitrogen Bases"
      }
    ]
  }
]