[
  {
    "molid": "mol35519",
    "smiles": "N=C1C=CC(=Nc2ccc(Cl)cc2N)C=C1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cc(Cl)ccc1N=C1C=CC(=[NH2+])C=C1",
        "std_free_energy": -0.1773136854171753,
        "relative_population": 0.45770074463681754
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N=C1C=CC(=Nc2ccc(Cl)cc2[NH3+])C=C1",
        "std_free_energy": 0.22941528260707855,
        "relative_population": 0.3047484269402925
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        "id": "1_3",
        "charge": 1,
        "smiles": "N=C1C=CC(=[NH+]c2ccc(Cl)cc2N)C=C1",
        "std_free_energy": 0.4785202741622925,
        "relative_population": 0.23755082842288996
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      {
        "id": "2_1",
        "charge": 2,
        "smiles": "N=C1C=CC(=[NH+]c2ccc(Cl)cc2[NH3+])C=C1",
        "std_free_energy": 8.173076629638672,
        "relative_population": 0.5010779242420659
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "[NH2+]=C1C=CC(=Nc2ccc(Cl)cc2[NH3+])C=C1",
        "std_free_energy": 9.562575340270996,
        "relative_population": 0.12486871629805915
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Nc1cc(Cl)ccc1[NH+]=C1C=CC(=[NH2+])C=C1",
        "std_free_energy": 8.465439796447754,
        "relative_population": 0.3740533594598751
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.19999980926514,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]