[
  {
    "molid": "mol17194",
    "smiles": "Cc1ccc2c(c1)c(=O)c(C(=O)O)cn2CC(O)Cn1c([N+](=O)[O-])cnc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc2c(c1)c(=O)c(C(=O)O)cn2C[C@H](O)Cn1c([N+](=O)[O-])cnc1C",
        "std_free_energy": -5.612800598144531,
        "relative_population": 0.9956769323926563
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccc2c(c1)c(=O)c(C(=O)[O-])cn2C[C@H](O)Cn1c([N+](=O)[O-])cnc1C",
        "std_free_energy": -6.259311676025391,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.43,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]