[
  {
    "molid": "mol26577",
    "smiles": "CC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc(CC(=O)O)cc3C2(C)C)=Nc2ccc(S(=O)(=O)O)cc21",
    "microspecies": [
      {
        "id": "-3_2",
        "charge": -3,
        "smiles": "CC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)[O-])c3ccc(CC(=O)[O-])cc3C2(C)C)=Nc2ccc(S(=O)(=O)[O-])cc21",
        "std_free_energy": -10.689069747924805,
        "relative_population": 0.9999998803424057
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "CC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc(CC(=O)[O-])cc3C2(C)C)=Nc2ccc(S(=O)(=O)[O-])cc21",
        "std_free_energy": -11.402181625366211,
        "relative_population": 0.5562084061595982
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "CC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)[O-])c3ccc(CC(=O)O)cc3C2(C)C)=Nc2ccc(S(=O)(=O)[O-])cc21",
        "std_free_energy": -10.212289810180664,
        "relative_population": 0.16922873139501887
      },
      {
        "id": "-2_8",
        "charge": -2,
        "smiles": "CC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)[O-])c3ccc(CC(=O)[O-])cc3C2(C)C)=Nc2ccc(S(=O)(=O)O)cc21",
        "std_free_energy": -10.623556137084961,
        "relative_population": 0.2553199761459901
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.5,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]