[
  {
    "molid": "mol19353",
    "smiles": "O=C(C[C@@H](CCCC1CCCCC1)c1nc(C(=O)NS(=O)(=O)c2ccccc2)no1)NO",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C(C[C@@H](CCCC1CCCCC1)c1nc(C(=O)NS(=O)(=O)c2ccccc2)no1)NO",
        "std_free_energy": -3.7969601154327393,
        "relative_population": 0.9999930880089077
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(C[C@@H](CCCC1CCCCC1)c1nc(C(=O)[N-]S(=O)(=O)c2ccccc2)no1)NO",
        "std_free_energy": -10.038053512573242,
        "relative_population": 0.9997131202770704
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]