[
  {
    "molid": "mol16101",
    "smiles": "C=CCN(CC)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=CCN(CC)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN",
        "std_free_energy": -2.0929112434387207,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C=CCN(CC)C(=O)[C@@]1(c2ccsc2)C[C@H]1C[NH3+]",
        "std_free_energy": -8.45054817199707,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]