[
  {
    "molid": "mol7165",
    "smiles": "Oc1ncncc1Br",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Oc1ncncc1Br",
        "std_free_energy": -6.1299662590026855,
        "relative_population": 0.9999935507728577
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1nc[nH+]cc1Br",
        "std_free_energy": 8.383268356323242,
        "relative_population": 0.7238708224303169
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Oc1[nH+]cncc1Br",
        "std_free_energy": 9.347012519836426,
        "relative_population": 0.276129177569683
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1ncncc1Br",
        "std_free_energy": -4.177219390869141,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.36,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.19999980926514,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 0.430000007152557,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]