[
  {
    "molid": "mol29339",
    "smiles": "CCC1(C)NC(C(=O)O)CS1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@@]1(C)[NH2+][C@@H](C(=O)[O-])CS1",
        "std_free_energy": -9.211556434631348,
        "relative_population": 0.9961015432826474
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC[C@@]1(C)N[C@@H](C(=O)[O-])CS1",
        "std_free_energy": -10.219883918762207,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.73,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]