[
  {
    "molid": "mol28448",
    "smiles": "Nc1ccc(S(=O)(=O)NC(=O)CCl)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(S(=O)(=O)NC(=O)CCl)cc1",
        "std_free_energy": -5.178407192230225,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ccc(S(=O)(=O)NC(=O)CCl)cc1",
        "std_free_energy": 5.786055088043213,
        "relative_population": 0.97270788148983
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]c1ccc(S(=O)(=O)NC(=[OH+])CCl)cc1",
        "std_free_energy": 21.073524475097656,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc(S(=O)(=O)[N-]C(=O)CCl)cc1",
        "std_free_energy": -10.223372459411621,
        "relative_population": 0.9998449576916536
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.79,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.6,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]