[
  {
    "molid": "mol7431",
    "smiles": "c1ccc(C(Nc2ncccn2)c2ccccc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(C(Nc2ncccn2)c2ccccc2)cc1",
        "std_free_energy": -8.202988624572754,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(C([NH2+]c2ncccn2)c2ccccc2)cc1",
        "std_free_energy": -1.2520390748977661,
        "relative_population": 0.5443036867401552
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(C(Nc2nccc[nH+]2)c2ccccc2)cc1",
        "std_free_energy": -1.074358344078064,
        "relative_population": 0.4556963132598447
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.01,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]