[
  {
    "molid": "mol29444",
    "smiles": "CC(=O)NCC(=O)NC(CS)C(=O)O",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "CC(=O)NCC(=O)N[C@H](CS)C(=O)O",
        "std_free_energy": -2.6902501583099365,
        "relative_population": 0.9999138790233327
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(=O)NCC(=O)N[C@H](CS)C(=O)[O-]",
        "std_free_energy": -10.347663879394531,
        "relative_population": 0.9997605680529997
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(=O)NCC(=O)N[C@H](C[S-])C(=O)[O-]",
        "std_free_energy": -3.0883519649505615,
        "relative_population": 0.8593076088312807
      },
      {
        "id": "-2_6",
        "charge": -2,
        "smiles": "CC(=O)NCC(=O)[N-][C@H](CS)C(=O)[O-]",
        "std_free_energy": -0.9406577944755554,
        "relative_population": 0.1003267930582851
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.95,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.62,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]