[
  {
    "molid": "mol694",
    "smiles": "CC(=O)N[C@H](C(=O)O)C(C)(C)S",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)N[C@H](C(=O)[O-])C(C)(C)S",
        "std_free_energy": -10.574193000793457,
        "relative_population": 0.9998356317450735
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(=O)N[C@H](C(=O)[O-])C(C)(C)[S-]",
        "std_free_energy": -2.871269702911377,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.9,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.89999961853027,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]