[
  {
    "molid": "mol2600",
    "smiles": "CC(C)NC[C@H](O)c1ccc(NS(C)(=O)=O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)NC[C@H](O)c1ccc(NS(C)(=O)=O)cc1",
        "std_free_energy": -3.845520257949829,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)NC[C@H](O)c1ccc([N-]S(C)(=O)=O)cc1",
        "std_free_energy": 3.8214612007141113,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Jensen"
      }
    ]
  }
]