[
  {
    "molid": "mol20206",
    "smiles": "CNc1ccc(Nc2c3ccccc3nc3ccccc23)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ccc(Nc2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -3.8569507598876953,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1",
        "std_free_energy": -9.296371459960938,
        "relative_population": 0.23178972700895414
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -10.37309455871582,
        "relative_population": 0.6803134925156359
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH2+]c1ccc(Nc2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -8.326704025268555,
        "relative_population": 0.08789678047540987
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.42,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]