[
  {
    "molid": "mol18473",
    "smiles": "O=C(Nc1ccc(NC2=NCCN2)cc1)c1ccc(NC2=NCCN2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(Nc1ccc(NC2=NCCN2)cc1)c1ccc(NC2=NCCN2)cc1",
        "std_free_energy": -2.471956253051758,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(Nc1ccc(NC2=NCCN2)cc1)c1ccc(NC2=[NH+]CCN2)cc1",
        "std_free_energy": -9.223904609680176,
        "relative_population": 0.4668906959584306
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(Nc1ccc(NC2=[NH+]CCN2)cc1)c1ccc(NC2=NCCN2)cc1",
        "std_free_energy": -9.356535911560059,
        "relative_population": 0.5331093040415693
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.29,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]