[
  {
    "molid": "mol18339",
    "smiles": "c1cc(Nc2ccc(NC3=NCCN3)cc2)ccc1NC1=NCCN1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1cc(Nc2ccc(NC3=NCCN3)cc2)ccc1NC1=NCCN1",
        "std_free_energy": -0.2883538603782654,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1cc([NH2+]c2ccc(NC3=NCCN3)cc2)ccc1NC1=NCCN1",
        "std_free_energy": -7.332823753356934,
        "relative_population": 0.11007087789043729
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1cc(Nc2ccc(NC3=[NH+]CCN3)cc2)ccc1NC1=NCCN1",
        "std_free_energy": -9.42284107208252,
        "relative_population": 0.8899291221095628
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]