[
  {
    "molid": "mol3337",
    "smiles": "Nc1cc(Br)c(O)c(Br)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cc(Br)c(O)c(Br)c1",
        "std_free_energy": -5.039994716644287,
        "relative_population": 0.9992151410888561
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1cc(Br)c(O)c(Br)c1",
        "std_free_energy": 3.43759822845459,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.20000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]