[
  {
    "molid": "mol16118",
    "smiles": "CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CN(C(=O)/C=C/CN3CCCCC3)C[C@H]21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CN(C(=O)/C=C/CN3CCCCC3)C[C@H]21",
        "std_free_energy": -4.446865081787109,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CN(C(=O)/C=C/C[NH+]3CCCCC3)C[C@H]21",
        "std_free_energy": -7.997170448303223,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.44,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]