[
  {
    "molid": "mol29331",
    "smiles": "CC1(C)NC(C(=O)O)CS1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC1(C)[NH2+][C@@H](C(=O)[O-])CS1",
        "std_free_energy": -9.416921615600586,
        "relative_population": 0.9968453489515433
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1(C)N[C@@H](C(=O)[O-])CS1",
        "std_free_energy": -10.296720504760742,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.86,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]