[
  {
    "molid": "mol32498",
    "smiles": "NC(=O)CC(NC(=O)C(N)CS)C(=O)O",
    "microspecies": [
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "NC(=O)C[C@H](NC(=O)[C@H]([NH3+])CS)C(=O)[O-]",
        "std_free_energy": -10.61965560913086,
        "relative_population": 0.9997481097455598
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC(=O)C[C@H](NC(=O)[C@H]([NH3+])CS)C(=O)O",
        "std_free_energy": -1.8000757694244385,
        "relative_population": 0.981286797278162
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "NC(=O)C[C@H](NC(=O)[C@H](N)CS)C(=O)[O-]",
        "std_free_energy": -9.323246002197266,
        "relative_population": 0.985232043551248
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.0500002,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.97,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]