[
  {
    "molid": "mol16114",
    "smiles": "CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)F)C(=O)NC1(C#N)CC1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)C[C@H]([NH2+][C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)F)C(=O)NC1(C#N)CC1",
        "std_free_energy": -4.562344551086426,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC(C)C[C@H]([NH2+][C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)F)C(=O)NC1(C#[NH+])CC1",
        "std_free_energy": 11.931811332702637,
        "relative_population": 0.9186594590819246
      },
      {
        "id": "2_7",
        "charge": 2,
        "smiles": "CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)F)C(=[OH+])NC1(C#[NH+])CC1",
        "std_free_energy": 14.465786933898926,
        "relative_population": 0.07288915747974083
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.7,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]