[
  {
    "molid": "mol37837",
    "smiles": "CC1=C(C(=O)O)N2C(=S)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1",
    "microspecies": [
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "CC1=C(C(=O)[O-])N2C(=S)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1",
        "std_free_energy": -10.86607837677002,
        "relative_population": 0.9998500773756365
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "CC1=C(C(=O)[O-])N2C(=S)[C@@H]([N-]C(=O)Cc3ccccc3)[C@H]2SC1",
        "std_free_energy": -0.714381217956543,
        "relative_population": 0.9985119089737104
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.8600001335144,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]