[
  {
    "molid": "mol32064",
    "smiles": "FC(F)(F)C/N=C/Nc1ccc(-c2c[nH]cn2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "FC(F)(F)C/N=C/Nc1ccc(-c2c[nH]cn2)cc1",
        "std_free_energy": -6.00968074798584,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "FC(F)(F)C/N=C/Nc1ccc(-c2c[nH]c[nH+]2)cc1",
        "std_free_energy": -4.459300518035889,
        "relative_population": 0.52168450663748
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "FC(F)(F)C/[NH+]=C/Nc1ccc(-c2c[nH]cn2)cc1",
        "std_free_energy": -4.3725080490112305,
        "relative_population": 0.47831549336252005
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "FC(F)(F)C/[NH+]=C/Nc1ccc(-c2c[nH]c[nH+]2)cc1",
        "std_free_energy": -0.7619919776916504,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.14,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.45,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]