[
  {
    "molid": "mol7259",
    "smiles": "Nc1ncc(Cc2ccc(Cl)cc2)c(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncc(Cc2ccc(Cl)cc2)c(N)n1",
        "std_free_energy": -5.635458946228027,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ncc(Cc2ccc(Cl)cc2)c(N)[nH+]1",
        "std_free_energy": -3.9167709350585938,
        "relative_population": 0.1176221583196812
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc(N)c(Cc2ccc(Cl)cc2)c[nH+]1",
        "std_free_energy": -4.567265510559082,
        "relative_population": 0.22542150704769381
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ncc(Cc2ccc(Cl)cc2)c([NH3+])n1",
        "std_free_energy": -4.77332878112793,
        "relative_population": 0.27700492473903093
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])ncc1Cc1ccc(Cl)cc1",
        "std_free_energy": -5.08933687210083,
        "relative_population": 0.37995140989359416
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.17,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]