[
  {
    "molid": "mol22474",
    "smiles": "CC(CS)C(=O)N1CCCC1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H](CS)C(=O)N1CCC[C@@H]1C(=O)O",
        "std_free_energy": -2.7621517181396484,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@@H](CS)C(=O)N1CCC[C@@H]1C(=O)[O-]",
        "std_free_energy": -10.00798511505127,
        "relative_population": 0.9999271214728909
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "C[C@@H](C[S-])C(=O)N1CCC[C@@H]1C(=O)[O-]",
        "std_free_energy": -1.76326322555542,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.8,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]