[
  {
    "molid": "mol38583",
    "smiles": "CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)C3=CCC=CC3)C2SC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])C3=CCC=CC3)[C@@H]2SC1",
        "std_free_energy": -9.902396202087402,
        "relative_population": 0.9998227698708281
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H]([NH3+])C3=CCC=CC3)[C@@H]2SC1",
        "std_free_energy": -1.0965074300765991,
        "relative_population": 0.9958152539599702
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.63000011444092,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]