[
  {
    "molid": "mol24845",
    "smiles": "NNC(=O)c1ccccc1Br",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NNC(=O)c1ccccc1Br",
        "std_free_energy": -6.6602678298950195,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]NC(=O)c1ccccc1Br",
        "std_free_energy": 2.7434163093566895,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[N-]C(=O)c1ccccc1Br",
        "std_free_energy": 5.2512407302856445,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.71,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]