[
  {
    "molid": "mol14594",
    "smiles": "CCN=c1sc(-c2ccccc2)nn1CC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN=c1sc(-c2ccccc2)nn1CC",
        "std_free_energy": -4.512680530548096,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+]=c1sc(-c2ccccc2)nn1CC",
        "std_free_energy": -5.437160015106201,
        "relative_population": 0.8814002867199552
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN=c1sc(-c2ccccc2)[nH+]n1CC",
        "std_free_energy": -3.4314022064208984,
        "relative_population": 0.11859971328004484
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.6999998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]