[
  {
    "molid": "mol16129",
    "smiles": "O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])Cc1[nH+]n(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12",
        "std_free_energy": -1.4906444549560547,
        "relative_population": 0.05958226925476331
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12",
        "std_free_energy": -4.224706649780273,
        "relative_population": 0.9172868427044252
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12",
        "std_free_energy": -10.591544151306152,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]