[
  {
    "molid": "mol18674",
    "smiles": "CCOc1ccc2c3c(nccc13)-c1ccc(N)cc1N2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOc1ccc2c3c(nccc13)-c1ccc(N)cc1N2",
        "std_free_energy": -4.484295845031738,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOc1ccc2c3c([nH+]ccc13)-c1ccc(N)cc1N2",
        "std_free_energy": -7.227269172668457,
        "relative_population": 0.34810339318636374
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOc1ccc2c3c(nccc13)-c1ccc([NH3+])cc1N2",
        "std_free_energy": -6.99074125289917,
        "relative_population": 0.2747802322549393
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCOc1ccc2c3c(nccc13)-c1ccc(N)cc1[NH2+]2",
        "std_free_energy": -7.307323455810547,
        "relative_population": 0.377116374558697
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]