[
  {
    "molid": "mol36206",
    "smiles": "O=C(N/N=C/c1ccc(Cl)cc1)c1ccncc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(N/N=C/c1ccc(Cl)cc1)c1ccncc1",
        "std_free_energy": -6.794114589691162,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[OH+]=C(N/N=C/c1ccc(Cl)cc1)c1ccncc1",
        "std_free_energy": 3.1519863605499268,
        "relative_population": 0.08320908162924116
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(N/N=C/c1ccc(Cl)cc1)c1cc[nH+]cc1",
        "std_free_energy": 1.127531886100769,
        "relative_population": 0.6300574278300899
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C(N/[NH+]=C/c1ccc(Cl)cc1)c1ccncc1",
        "std_free_energy": 1.9147896766662598,
        "relative_population": 0.28673349054066904
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.66999995708466,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]