[
  {
    "molid": "mol26748",
    "smiles": "C[n+]1c2cc(Br)ccc2cc2c3ccccc3[nH]c21",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[n+]1c2cc(Br)ccc2cc2c3ccccc3[n-]c21",
        "std_free_energy": -2.6473939418792725,
        "relative_population": 0.9997378761013961
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[n+]1c2cc(Br)ccc2cc2c3ccccc3[nH]c21",
        "std_free_energy": -5.453499794006348,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]