[
  {
    "molid": "mol5975",
    "smiles": "Nc1ccc(Br)cc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(Br)cc1N",
        "std_free_energy": -6.490792751312256,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cc(Br)ccc1[NH3+]",
        "std_free_energy": -0.6925301551818848,
        "relative_population": 0.5436443242851869
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc(Br)cc1[NH3+]",
        "std_free_energy": -0.5175074338912964,
        "relative_population": 0.456355675714813
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.69,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.675,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.69000005722046,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]