[
  {
    "molid": "mol20224",
    "smiles": "CC(=O)Nc1cccc(Nc2c3ccccc3nc3ccccc23)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)Nc1cccc(Nc2c3ccccc3nc3ccccc23)c1",
        "std_free_energy": -4.913712024688721,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)Nc1cccc(Nc2c3ccccc3[nH+]c3ccccc23)c1",
        "std_free_energy": -9.45313549041748,
        "relative_population": 0.5453292229779626
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)Nc1cccc([NH2+]c2c3ccccc3nc3ccccc23)c1",
        "std_free_energy": -9.271319389343262,
        "relative_population": 0.4546707770220374
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.16,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]