[
  {
    "molid": "mol32063",
    "smiles": "FC(F)C/N=C/Nc1ccc(-c2c[nH]cn2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "FC(F)C/N=C/Nc1ccc(-c2c[nH]cn2)cc1",
        "std_free_energy": -4.852128028869629,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "FC(F)C/N=C/Nc1ccc(-c2c[nH]c[nH+]2)cc1",
        "std_free_energy": -5.665447235107422,
        "relative_population": 0.20111391938418388
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "FC(F)C/[NH+]=C/Nc1ccc(-c2c[nH]cn2)cc1",
        "std_free_energy": -7.044794082641602,
        "relative_population": 0.7988860806158161
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "FC(F)C/[NH+]=C/Nc1ccc(-c2c[nH]c[nH+]2)cc1",
        "std_free_energy": -3.199164390563965,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.54,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]