[
  {
    "molid": "mol37840",
    "smiles": "CC(=O)OCC1=C(C=O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)OCC1=C(C=O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1",
        "std_free_energy": -5.777528285980225,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)O[CH-]C1=C(C=O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1",
        "std_free_energy": -2.6220762729644775,
        "relative_population": 0.1876168664848
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "CC(=O)OCC1=C(C=O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2S[CH-]1",
        "std_free_energy": -4.086678504943848,
        "relative_population": 0.8115972106929379
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]