[
  {
    "molid": "mol20182",
    "smiles": "Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -3.959839344024658,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1",
        "std_free_energy": -9.197568893432617,
        "relative_population": 0.24345938639178594
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1ccc(Nc2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -8.26498031616211,
        "relative_population": 0.09580947272830069
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -10.195965766906738,
        "relative_population": 0.6607311408799135
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.36,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]