[
  {
    "molid": "mol28809",
    "smiles": "Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)NC(Cc1ccccc1)N2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)N[C@H](Cc1ccccc1)N2",
        "std_free_energy": -7.742220401763916,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cc2c(cc1S([NH-])(=O)=O)S(=O)(=O)N[C@H](Cc1ccccc1)N2",
        "std_free_energy": 1.1106176376342773,
        "relative_population": 0.4463891699193009
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)[N-][C@H](Cc1ccccc1)N2",
        "std_free_energy": 0.8953468203544617,
        "relative_population": 0.553610830080699
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.53,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]