[
  {
    "molid": "mol492",
    "smiles": "CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21",
        "std_free_energy": -2.160274028778076,
        "relative_population": 0.9998748969693564
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21",
        "std_free_energy": -10.256290435791016,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.37,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]