[
  {
    "molid": "mol28431",
    "smiles": "C=CCNC(=O)NS(=O)(=O)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=CCNC(=O)NS(=O)(=O)c1ccccc1",
        "std_free_energy": -6.4087419509887695,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C=CCNC(=O)[N-]S(=O)(=O)c1ccccc1",
        "std_free_energy": -9.742401123046875,
        "relative_population": 0.9999945099013403
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]