[
  {
    "molid": "mol35546",
    "smiles": "N=C1C=CC(=Nc2ccccc2N)C=C1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N=C1C=CC(=[NH+]c2ccccc2N)C=C1",
        "std_free_energy": 0.5226075649261475,
        "relative_population": 0.15656229543520664
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N=C1C=CC(=Nc2ccccc2[NH3+])C=C1",
        "std_free_energy": -0.26844263076782227,
        "relative_population": 0.34533127730059027
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ccccc1N=C1C=CC(=[NH2+])C=C1",
        "std_free_energy": -0.6347522139549255,
        "relative_population": 0.49810642726420296
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "N=C1C=CC(=[NH+]c2ccccc2[NH3+])C=C1",
        "std_free_energy": 7.929497718811035,
        "relative_population": 0.4873528485977183
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "[NH2+]=C1C=CC(=Nc2ccccc2[NH3+])C=C1",
        "std_free_energy": 9.308627128601074,
        "relative_population": 0.1227143118675266
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Nc1ccccc1[NH+]=C1C=CC(=[NH2+])C=C1",
        "std_free_energy": 8.152511596679688,
        "relative_population": 0.389932839534755
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.30000019073486,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]