[
  {
    "molid": "mol20220",
    "smiles": "CCNc1ccc(Nc2c3ccccc3nc3ccccc23)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCNc1ccc(Nc2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -3.454737663269043,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH2+]c1ccc(Nc2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -8.095675468444824,
        "relative_population": 0.10481532234876129
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCNc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1",
        "std_free_energy": -9.074539184570312,
        "relative_population": 0.2789586834725837
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCNc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -9.86708927154541,
        "relative_population": 0.616225994178655
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]