[
  {
    "molid": "mol1608",
    "smiles": "Nc1ncc(-c2ccc(Br)cc2)cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncc(-c2ccc(Br)cc2)cn1",
        "std_free_energy": -8.1165771484375,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ncc(-c2ccc(Br)cc2)c[nH+]1",
        "std_free_energy": -0.42647290229797363,
        "relative_population": 0.5243962393294989
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1ncc(-c2ccc(Br)cc2)cn1",
        "std_free_energy": -0.3288103938102722,
        "relative_population": 0.4756037606705012
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.06,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.59999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]