[
  {
    "molid": "mol26576",
    "smiles": "CCN1/C(=C/C=C/C=C/C2=Nc3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCN1/C(=C/C=C/C=C/C2=Nc3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21",
        "std_free_energy": -9.563960075378418,
        "relative_population": 0.7219438780382559
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCN1/C(=C/C=C/C=C/C2=Nc3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21",
        "std_free_energy": -8.34449577331543,
        "relative_population": 0.21325382066128823
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CCN1/C(=C/C=C/C=C/C2=Nc3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21",
        "std_free_energy": -9.713170051574707,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.4,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]