[
  {
    "molid": "mol20225",
    "smiles": "CCCCNc1ccc(Nc2c3ccccc3nc3ccccc23)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCNc1ccc(Nc2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -3.3726203441619873,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCNc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1",
        "std_free_energy": -8.65647029876709,
        "relative_population": 0.25478324571485783
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCCNc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -9.538808822631836,
        "relative_population": 0.6156949875035086
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCCC[NH2+]c1ccc(Nc2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -7.97990608215332,
        "relative_population": 0.12952176678163357
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.24,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]