[
  {
    "molid": "mol20229",
    "smiles": "C(=N/NC1=NCCN1)\\c1c2ccccc2c(/C=N/NC2=NCCN2)c2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C(=N/NC1=NCCN1)\\c1c2ccccc2c(/C=N/NC2=NCCN2)c2ccccc12",
        "std_free_energy": -0.8672817349433899,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C(=N/NC1=NCCN1)\\c1c2ccccc2c(/C=[NH+]/NC2=NCCN2)c2ccccc12",
        "std_free_energy": -6.925257682800293,
        "relative_population": 0.34129589805225025
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C(=N/NC1=NCCN1)\\c1c2ccccc2c(/C=N/NC2=[NH+]CCN2)c2ccccc12",
        "std_free_energy": -7.58278226852417,
        "relative_population": 0.6587041019477498
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]