[
  {
    "molid": "mol31629",
    "smiles": "CO/N=C1\\C=C/C(=N/O)C(Br)=C1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CO/N=C1\\C=C/C(=N/O)C(Br)=C1",
        "std_free_energy": -7.179752349853516,
        "relative_population": 0.9999953990239868
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CO/N=C1\\C=C/C(=N/[O-])C(Br)=C1",
        "std_free_energy": -1.75779390335083,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]