[
  {
    "molid": "mol2455",
    "smiles": "Nc1ncc(Br)cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncc(Br)cn1",
        "std_free_energy": -7.9245195388793945,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ncc(Br)c[nH+]1",
        "std_free_energy": 1.166853904724121,
        "relative_population": 0.40120513158433657
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1ncc(Br)cn1",
        "std_free_energy": 0.7664076685905457,
        "relative_population": 0.5987948684156633
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.95000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]