[
  {
    "molid": "mol20031",
    "smiles": "Nc1cccc(Cn2c(-c3ccccc3)ccc2-c2ccc(C(=O)NC3CCC3)cc2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cccc(Cn2c(-c3ccccc3)ccc2-c2ccc(C(=O)NC3CCC3)cc2)n1",
        "std_free_energy": -5.779925346374512,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1cccc(Cn2c(-c3ccccc3)ccc2-c2ccc(C(=O)NC3CCC3)cc2)n1",
        "std_free_energy": -3.4805092811584473,
        "relative_population": 0.11171990196490979
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cccc(Cn2c(-c3ccccc3)ccc2-c2ccc(C(=O)NC3CCC3)cc2)[nH+]1",
        "std_free_energy": -5.553801536560059,
        "relative_population": 0.8882800980350902
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.86,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]