[
  {
    "molid": "mol17068",
    "smiles": "Cc1cc(COc2ccc([C@@]3(C)CCN([C@@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1cc(COc2ccc([C@@]3(C)CCN([C@@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1",
        "std_free_energy": -5.802236080169678,
        "relative_population": 0.9978523725267943
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cc(COc2ccc([C@@]3(C)CCN([C@@H](C)C(=O)N[O-])C3=O)cc2)c2ccccc2n1",
        "std_free_energy": 0.11726514995098114,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]