[
  {
    "molid": "mol7176",
    "smiles": "Oc1ncc(-c2ccc(Br)cc2)cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Oc1ncc(-c2ccc(Br)cc2)cn1",
        "std_free_energy": -7.57183837890625,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1ncc(-c2ccc(Br)cc2)c[nH+]1",
        "std_free_energy": 3.987874984741211,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1ncc(-c2ccc(Br)cc2)cn1",
        "std_free_energy": -1.102550745010376,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.56,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.5600004196167,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.62999999523163,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]