[
  {
    "molid": "mol38603",
    "smiles": "CSCCC(N)C(=O)NC(CC(C)C)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSCC[C@@H]([NH3+])C(=O)N[C@@H](CC(C)C)C(=O)[O-]",
        "std_free_energy": -10.37510871887207,
        "relative_population": 0.9996662987717636
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSCC[C@@H]([NH3+])C(=O)N[C@@H](CC(C)C)C(=O)O",
        "std_free_energy": -2.6468429565429688,
        "relative_population": 0.9943195001165985
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.39000010490417,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]