[
  {
    "molid": "mol29988",
    "smiles": "COC(=O)C(NC(=O)C(CSO)NC(=O)OCc1ccccc1)C(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)[C@H](NC(=O)[C@@H](CSO)NC(=O)OCc1ccccc1)C(C)C",
        "std_free_energy": -3.7187423706054688,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COC(=O)[C@H](NC(=O)[C@@H](CSO)[N-]C(=O)OCc1ccccc1)C(C)C",
        "std_free_energy": 2.1122148036956787,
        "relative_population": 0.8312134708935327
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COC(=O)[C@H]([N-]C(=O)[C@@H](CSO)NC(=O)OCc1ccccc1)C(C)C",
        "std_free_energy": 3.7064666748046875,
        "relative_population": 0.16878652910646735
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]