[
  {
    "molid": "mol34944",
    "smiles": "CC1=C/C(=C(/c2ccccc2S(=O)(=O)O)c2cc(C)c(O)c(CN(CC(=O)O)CC(=O)O)c2C)C(C)=C(CN(CC(=O)O)CC(=O)O)C1=O",
    "microspecies": [
      {
        "id": "-4_11",
        "charge": -4,
        "smiles": "CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c(O)c(CN(CC(=O)[O-])CC(=O)[O-])c2C)C(C)=C(C[NH+](CC(=O)[O-])CC(=O)[O-])C1=O",
        "std_free_energy": -14.952960014343262,
        "relative_population": 0.5824501958668327
      },
      {
        "id": "-4_23",
        "charge": -4,
        "smiles": "CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])c2cc(C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)[O-])c2C)C(C)=C(CN(CC(=O)[O-])CC(=O)[O-])C1=O",
        "std_free_energy": -14.619148254394531,
        "relative_population": 0.41714418156140204
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "[CH2-]C1=C(CN(CC(=O)O)CC(=O)O)C(=O)C(C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C)c([O-])c(CN(CC(=O)[O-])CC(=O)O)c1C",
        "std_free_energy": -11.4010648727417,
        "relative_population": 0.5317332812038533
      },
      {
        "id": "-3_30",
        "charge": -3,
        "smiles": "CC1=C/C(=C(/c2ccccc2S(=O)(=O)O)c2cc(C)c(O)c(C[NH+](CC(=O)[O-])CC(=O)[O-])c2C)C(C)=C(CN(CC(=O)[O-])CC(=O)[O-])C1=O",
        "std_free_energy": -11.116426467895508,
        "relative_population": 0.4000156245245094
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.90000009536743,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "QSARToolbox"
      }
    ]
  }
]