[
  {
    "molid": "mol17834",
    "smiles": "Cc1c(NC2=NCCN2)ccc2c1NCCO2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1c(NC2=NCCN2)ccc2c1NCCO2",
        "std_free_energy": -1.0452066659927368,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c(NC2=NCCN2)ccc2c1[NH2+]CCO2",
        "std_free_energy": -8.018086433410645,
        "relative_population": 0.17272713248703422
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1c(NC2=[NH+]CCN2)ccc2c1NCCO2",
        "std_free_energy": -9.584507942199707,
        "relative_population": 0.8272728675129657
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]