[
  {
    "molid": "mol22484",
    "smiles": "CSCC[C@H](NC(=O)/C(C)=N/O)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CSCC[C@H](NC(=O)/C(C)=N/O)C(=O)O",
        "std_free_energy": -3.6077191829681396,
        "relative_population": 0.9960676966939042
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CSCC[C@H](NC(=O)/C(C)=N/O)C(=O)[O-]",
        "std_free_energy": -10.284879684448242,
        "relative_population": 0.9996910333827994
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CSCC[C@H](NC(=O)/C(C)=N/[O-])C(=O)[O-]",
        "std_free_energy": -2.092728853225708,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.21,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.12,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]