[
  {
    "molid": "mol31869",
    "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": -3.7465319633483887,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)[NH2+]C[C@@H](O)c1ccc(NS(C)(=O)=O)cc1",
        "std_free_energy": -8.615099906921387,
        "relative_population": 0.9898252442390375
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(C)NC[C@@H](O)c1ccc([N-]S(C)(=O)=O)cc1",
        "std_free_energy": 3.790879011154175,
        "relative_population": 0.9939547231218387
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.72,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.29,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]