[
  {
    "molid": "mol7648",
    "smiles": "Cn1cc(Br)nn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1cc(Br)nn1",
        "std_free_energy": -6.743031024932861,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1cc(Br)[nH+]n1",
        "std_free_energy": 7.908601760864258,
        "relative_population": 0.6794614503470398
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1cc(Br)n[nH+]1",
        "std_free_energy": 8.659899711608887,
        "relative_population": 0.3205385496529602
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -1.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]