[
  {
    "molid": "mol21678",
    "smiles": "CCN(CC)CCCn1c2c(c3ccccc31)CCn1c-2nc2ccc(O)cc2c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CCCn1c2c(c3ccccc31)CCn1c-2nc2ccc(O)cc2c1=O",
        "std_free_energy": -2.516829252243042,
        "relative_population": 0.18094745220395095
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC[NH+](CC)CCCn1c2c(c3ccccc31)CCn1c-2nc2ccc([O-])cc2c1=O",
        "std_free_energy": -3.9912781715393066,
        "relative_population": 0.79049204163907
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCN(CC)CCCn1c2c(c3ccccc31)CCn1c-2nc2ccc([O-])cc2c1=O",
        "std_free_energy": 3.4405717849731445,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.94,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]