[
  {
    "molid": "mol19354",
    "smiles": "CS(=O)(=O)NCc1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CS(=O)(=O)[N-]Cc1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1",
        "std_free_energy": -0.8644850254058838,
        "relative_population": 0.4109984048344306
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CS(=O)(=O)NCc1noc([C@H](CCCC2CCCCC2)CC(=O)N[O-])n1",
        "std_free_energy": -1.2243245840072632,
        "relative_population": 0.5890015951655693
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CS(=O)(=O)[N-]Cc1noc([C@H](CCCC2CCCCC2)CC(=O)N[O-])n1",
        "std_free_energy": 8.098468780517578,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.2,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]