[
  {
    "molid": "mol29450",
    "smiles": "CC(=O)NCCC(=O)NC(CS)C(=O)O",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "CC(=O)NCCC(=O)N[C@@H](CS)C(=O)O",
        "std_free_energy": -2.5282790660858154,
        "relative_population": 0.9994359152347259
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "CC(=O)NCCC(=O)N[C@@H](CS)C(=O)[O-]",
        "std_free_energy": -10.514259338378906,
        "relative_population": 0.999671579033652
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "CC(=O)NCCC(=O)N[C@@H](C[S-])C(=O)[O-]",
        "std_free_energy": -3.217454671859741,
        "relative_population": 0.8262395438021397
      },
      {
        "id": "-2_6",
        "charge": -2,
        "smiles": "CC(=O)NCCC(=O)[N-][C@@H](CS)C(=O)[O-]",
        "std_free_energy": -1.6271330118179321,
        "relative_population": 0.1684372161722246
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.16,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.74,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]