[
  {
    "molid": "mol26573",
    "smiles": "CC1(C)C(/C=C/C=C/C=C2/Nc3ccc(S(=O)(=O)O)cc3C2(C)C)=Nc2ccc(C(=O)O)cc21",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1(C)C(/C=C/C=C/C=C2/Nc3ccc(S(=O)(=O)[O-])cc3C2(C)C)=[NH+]c2ccc(C(=O)[O-])cc21",
        "std_free_energy": -8.347454071044922,
        "relative_population": 0.18114452429802932
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC1(C)C(/C=C/C=C/C=C2/Nc3ccc(S(=O)(=O)[O-])cc3C2(C)C)=Nc2ccc(C(=O)O)cc21",
        "std_free_energy": -8.805971145629883,
        "relative_population": 0.2865211238127902
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "CC1(C)C(/C=C/C=C/C=C2/Nc3ccc(S(=O)(=O)O)cc3C2(C)C)=Nc2ccc(C(=O)[O-])cc21",
        "std_free_energy": -9.40670394897461,
        "relative_population": 0.5224582453119733
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC1(C)C(/C=C/C=C/C=C2/Nc3ccc(S(=O)(=O)[O-])cc3C2(C)C)=Nc2ccc(C(=O)[O-])cc21",
        "std_free_energy": -10.247355461120605,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.1,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]