[
  {
    "molid": "mol276",
    "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)(CC[NH+]1CC[C@H](Cc2ccccc2)[C@@H](O)C1)c1ccc([O-])cc1",
        "std_free_energy": -3.6155762672424316,
        "relative_population": 0.1389536408435217
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=S(=O)(CCN1CC[C@H](Cc2ccccc2)[C@@H](O)C1)c1ccc(O)cc1",
        "std_free_energy": -5.439584255218506,
        "relative_population": 0.8610463591564784
      },
      {
        "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": -6.044851303100586,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]