[
  {
    "molid": "mol1529",
    "smiles": "CC(C)NC[C@H](O)c1ccc(S(C)(=O)=O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)NC[C@H](O)c1ccc(S(C)(=O)=O)cc1",
        "std_free_energy": -3.1923317909240723,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)[NH2+]C[C@H](O)c1ccc(S(C)(=O)=O)cc1",
        "std_free_energy": -8.870962142944336,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]