[
  {
    "molid": "mol37841",
    "smiles": "NC(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+][C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Cl)CS[C@H]12)c1ccccc1",
        "std_free_energy": -10.542411804199219,
        "relative_population": 0.9998942157897049
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Cl)CS[C@H]12)c1ccccc1",
        "std_free_energy": -9.442789077758789,
        "relative_population": 0.9999685431990104
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.07999992370606,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]