[
  {
    "molid": "mol26578",
    "smiles": "CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)=Nc2ccc(S(=O)(=O)O)cc21",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)[O-])c3ccc(S(=O)(=O)[O-])cc3C2(C)C)=Nc2ccc(S(=O)(=O)[O-])cc21",
        "std_free_energy": -10.203374862670898,
        "relative_population": 1.0
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)[O-])c3ccc(S(=O)(=O)[O-])cc3C2(C)C)=Nc2ccc(S(=O)(=O)O)cc21",
        "std_free_energy": -10.621185302734375,
        "relative_population": 0.3025462900974855
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)=Nc2ccc(S(=O)(=O)[O-])cc21",
        "std_free_energy": -10.045788764953613,
        "relative_population": 0.17017677557515803
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)[O-])c3ccc(S(=O)(=O)O)cc3C2(C)C)=Nc2ccc(S(=O)(=O)[O-])cc21",
        "std_free_energy": -11.117652893066406,
        "relative_population": 0.4970555951012981
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.5,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]