[
  {
    "molid": "mol2991",
    "smiles": "O=C(Nc1nnc(-c2cccs2)o1)c1cccc(C(F)(F)F)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(Nc1nnc(-c2cccs2)o1)c1cccc(C(F)(F)F)c1",
        "std_free_energy": -4.562761306762695,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([N-]c1nnc(-c2cccs2)o1)c1cccc(C(F)(F)F)c1",
        "std_free_energy": -4.2944560050964355,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Novartis"
      }
    ]
  }
]