[
  {
    "molid": "mol27637",
    "smiles": "N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)NC(=S)NCc1ccccc1",
    "microspecies": [
      {
        "id": "-1_10",
        "charge": -1,
        "smiles": "N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)NC(=S)NCc1ccccc1",
        "std_free_energy": -9.62593936920166,
        "relative_population": 0.9899799503286346
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)NC(=S)NCc1ccccc1",
        "std_free_energy": -2.1993863582611084,
        "relative_population": 0.44474449053526827
      },
      {
        "id": "-2_8",
        "charge": -2,
        "smiles": "N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[N-]C(=S)NCc1ccccc1",
        "std_free_energy": -1.6368200778961182,
        "relative_population": 0.25339097669768307
      },
      {
        "id": "-2_13",
        "charge": -2,
        "smiles": "N[C@@H](CCC(=O)N[C@@H](CS)C(=O)[N-]CC(=O)[O-])C(=O)NC(=S)NCc1ccccc1",
        "std_free_energy": -1.2843528985977173,
        "relative_population": 0.17812160283308323
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.05,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]