[
  {
    "molid": "mol29345",
    "smiles": "CC(C)CC1NC(C(=O)O)CS1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)C[C@H]1[NH2+][C@@H](C(=O)[O-])CS1",
        "std_free_energy": -9.016351699829102,
        "relative_population": 0.9959394362716912
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)C[C@H]1N[C@@H](C(=O)[O-])CS1",
        "std_free_energy": -10.20067310333252,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]