[
  {
    "molid": "mol35074",
    "smiles": "CC1=C(CN(CC(=O)O)CC(=O)O)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c(O)c(CN(CC(=O)O)CC(=O)O)c1C",
    "microspecies": [
      {
        "id": "-4_6",
        "charge": -4,
        "smiles": "CC1=C(C[NH+](CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c1C",
        "std_free_energy": -15.100650787353516,
        "relative_population": 0.6362515514194823
      },
      {
        "id": "-4_8",
        "charge": -4,
        "smiles": "CC1=C(CN(CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)[O-])c1C",
        "std_free_energy": -14.540409088134766,
        "relative_population": 0.36334482228510834
      },
      {
        "id": "-3_20",
        "charge": -3,
        "smiles": "CC1=C(C[NH+](CC(=O)[O-])CC(=O)[O-])C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)[O-])c1cc(C(C)C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)[O-])c1C",
        "std_free_energy": -14.193565368652344,
        "relative_population": 0.9411973182545699
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.80999994277954,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "QSARToolbox"
      }
    ]
  }
]