[
  {
    "molid": "mol13390",
    "smiles": "O=S1(=O)Cc2cc(Br)ccc2N=CN1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S1(=O)Cc2cc(Br)ccc2N=CN1",
        "std_free_energy": -6.683558940887451,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S1(=O)Cc2cc(Br)ccc2N=C[N-]1",
        "std_free_energy": -0.274444043636322,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.3000002,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]