[
  {
    "molid": "mol1938",
    "smiles": "COC(=O)c1cccc(C)c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(N(C)C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)c1cccc(C)c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(N(C)C)n1",
        "std_free_energy": -5.086775302886963,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COC(=O)c1cccc(C)c1S(=O)(=O)[N-]C(=O)Nc1nc(OCC(F)(F)F)nc(N(C)C)n1",
        "std_free_energy": -10.102049827575684,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]