[
  {
    "molid": "mol7178",
    "smiles": "CNc1ncc(-c2ccc(Br)cc2)cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ncc(-c2ccc(Br)cc2)cn1",
        "std_free_energy": -7.813192367553711,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]c1ncc(-c2ccc(Br)cc2)cn1",
        "std_free_energy": -0.6548545360565186,
        "relative_population": 0.4451870734516215
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1ncc(-c2ccc(Br)cc2)c[nH+]1",
        "std_free_energy": -0.8749909400939941,
        "relative_population": 0.5548129265483785
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.17,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]