[
  {
    "molid": "mol16673",
    "smiles": "O=C1CC(c2ccccc2)CC(O)=C1Sc1ccccc1[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1C[C@@H](c2ccccc2)CC(O)=C1Sc1ccccc1[N+](=O)[O-]",
        "std_free_energy": -3.1480655670166016,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C1C[C@@H](c2ccccc2)CC([O-])=C1Sc1ccccc1[N+](=O)[O-]",
        "std_free_energy": -5.6319050788879395,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.63,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]