[
  {
    "molid": "mol36617",
    "smiles": "COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@H]1N[C@@H](C(=O)O)C(C)(C)S1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@H]1[NH2+][C@@H](C(=O)[O-])C(C)(C)S1",
        "std_free_energy": -9.568573951721191,
        "relative_population": 0.9984611123465589
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@H]1N[C@@H](C(=O)[O-])C(C)(C)S1",
        "std_free_energy": -10.739252090454102,
        "relative_population": 0.9999686696334285
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.34999990463257,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]