[
  {
    "molid": "mol29812",
    "smiles": "O=C(/C=C/c1ccccn1)c1ccc(Br)cc1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(/C=C/c1ccccn1)c1ccc(Br)cc1O",
        "std_free_energy": -5.3214430809021,
        "relative_population": 0.9755186064591711
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(/C=C/c1cccc[nH+]1)c1ccc(Br)cc1O",
        "std_free_energy": -0.5099774599075317,
        "relative_population": 0.9605765843076343
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(/C=C/c1ccccn1)c1ccc(Br)cc1[O-]",
        "std_free_energy": -2.065835952758789,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.44,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.58,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]