[
  {
    "molid": "mol21105",
    "smiles": "BrC1NC=CN1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "BrC1NC=CN1",
        "std_free_energy": -6.757638931274414,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "BrC1NC=C[NH2+]1",
        "std_free_energy": -0.6616495251655579,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.79,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]