[
  {
    "molid": "mol5999",
    "smiles": "Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c(Br)c1[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1c([N+](=O)[O-])cc([N+](=O)[O-])c(Br)c1[N+](=O)[O-]",
        "std_free_energy": -4.7802886962890625,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1c([N+](=O)[O-])cc([N+](=O)[O-])c(Br)c1[N+](=O)[O-]",
        "std_free_energy": 13.270331382751465,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -9.58,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": -10.855,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]