[
  {
    "molid": "mol32897",
    "smiles": "CCCN1CC(CSC)CC2c3cccc4[nH]cc(c34)CC21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCN1C[C@@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@@H]21",
        "std_free_energy": -3.879552125930786,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC[NH+]1C[C@@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@@H]21",
        "std_free_energy": -8.799654006958008,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]