[
  {
    "molid": "mol7170",
    "smiles": "COc1ncncc1Br",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ncncc1Br",
        "std_free_energy": -7.15176248550415,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1[nH+]cncc1Br",
        "std_free_energy": 5.1508636474609375,
        "relative_population": 0.33713234706943235
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1nc[nH+]cc1Br",
        "std_free_energy": 4.474763870239258,
        "relative_population": 0.6628676529305677
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.35,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.35000002384186,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]