[
  {
    "molid": "mol607",
    "smiles": "CS(=O)(=O)NC(=O)CCCc1c(-c2ccc(F)cc2)[nH]c2ccc(C#N)cc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CS(=O)(=O)NC(=O)CCCc1c(-c2ccc(F)cc2)[nH]c2ccc(C#N)cc12",
        "std_free_energy": -6.001935005187988,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CS(=O)(=O)[N-]C(=O)CCCc1c(-c2ccc(F)cc2)[nH]c2ccc(C#N)cc12",
        "std_free_energy": -9.763649940490723,
        "relative_population": 0.9999993408648107
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Hunt"
      }
    ]
  }
]