[
  {
    "molid": "mol29970",
    "smiles": "O=S(=O)(CCN1CC[C@@H](Cc2ccccc2)[C@@H](O)C1)c1ccc(O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S(=O)(CCN1CC[C@@H](Cc2ccccc2)[C@@H](O)C1)c1ccc(O)cc1",
        "std_free_energy": -5.396107196807861,
        "relative_population": 0.7540040849189215
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=S(=O)(CC[NH+]1CC[C@@H](Cc2ccccc2)[C@@H](O)C1)c1ccc([O-])cc1",
        "std_free_energy": -4.276024341583252,
        "relative_population": 0.2459959150810786
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=S(=O)(CC[NH+]1CC[C@@H](Cc2ccccc2)[C@@H](O)C1)c1ccc(O)cc1",
        "std_free_energy": -5.948451995849609,
        "relative_population": 0.9953111100399982
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]