[
  {
    "molid": "mol37646",
    "smiles": "CSCC[C@@H](NC(=O)[C@@H](C)N)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CSCC[C@@H](NC(=O)[C@@H](C)[NH3+])C(=O)[O-]",
        "std_free_energy": -10.949440956115723,
        "relative_population": 0.9999239756042514
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSCC[C@@H](NC(=O)[C@@H](C)[NH3+])C(=O)O",
        "std_free_energy": -2.4414713382720947,
        "relative_population": 0.9853485567403076
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.08999991416931,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]