[
  {
    "molid": "mol16026",
    "smiles": "Nc1ncc(Br)s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncc(Br)s1",
        "std_free_energy": -6.551943778991699,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ncc(Br)s1",
        "std_free_energy": 0.4946402907371521,
        "relative_population": 0.6256422129235711
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1[nH+]cc(Br)s1",
        "std_free_energy": 1.0082069635391235,
        "relative_population": 0.37435778707642886
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.61,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.6099999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.60999989509583,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]