[
  {
    "molid": "mol406",
    "smiles": "Cc1cnc(NC(=O)CN2CCCCC2)s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cnc(NC(=O)CN2CCCCC2)s1",
        "std_free_energy": -5.593371391296387,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cnc(NC(=O)C[NH+]2CCCCC2)s1",
        "std_free_energy": -7.775191783905029,
        "relative_population": 0.9801126047019519
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cnc([N-]C(=O)CN2CCCCC2)s1",
        "std_free_energy": 1.1913784742355347,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]