[
  {
    "molid": "mol1016",
    "smiles": "COc1c(Br)cc(N)cc1Br",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1c(Br)cc(N)cc1Br",
        "std_free_energy": -6.395373344421387,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1c(Br)cc([NH3+])cc1Br",
        "std_free_energy": 1.4605934619903564,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.98,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.98000001907349,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]