[
  {
    "molid": "mol14842",
    "smiles": "Brc1ccc(-c2ncc(-c3ccccc3)o2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Brc1ccc(-c2ncc(-c3ccccc3)o2)cc1",
        "std_free_energy": -7.020978927612305,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Brc1ccc(-c2[nH+]cc(-c3ccccc3)o2)cc1",
        "std_free_energy": 7.007171630859375,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 0.40000001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 0.400000005960465,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]