[
  {
    "molid": "mol31038",
    "smiles": "CC1=C/C(=C(\\c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1=C/C(=C(\\c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O",
        "std_free_energy": 3.6338469982147217,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC1=C/C(=C(\\c2cc(C)c(O)c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)O)C1=O",
        "std_free_energy": -9.892098426818848,
        "relative_population": 0.32734587257415393
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "CC1=C/C(=C(\\c2cc(C)c(O)c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)[O-])C1=O",
        "std_free_energy": -10.363317489624023,
        "relative_population": 0.5243903705948214
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "CC1=C/C(=C(\\c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)[O-])C1=O",
        "std_free_energy": -9.093070983886719,
        "relative_population": 0.14722910092747094
      },
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "CC1=C/C(=C(\\c2cc(C)c([O-])c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)[O-])C1=O",
        "std_free_energy": -2.5761969089508057,
        "relative_population": 1.0
      },
      {
        "id": "-3_4",
        "charge": -3,
        "smiles": "CC1=C/C(=C(\\c2cc(C)c(O)c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)[O-])c2Cl)C=C(C(=O)[O-])C1=O",
        "std_free_energy": -12.805484771728516,
        "relative_population": 0.9994804176598034
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1=C/C(=C(\\c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)[O-])C1=O",
        "std_free_energy": -5.0162434577941895,
        "relative_population": 0.5268145105258772
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "CC1=C/C(=C(\\c2cc(C)c(O)c(C(=O)[O-])c2)c2c(Cl)ccc(S(=O)(=O)O)c2Cl)C=C(C(=O)O)C1=O",
        "std_free_energy": -4.794437408447266,
        "relative_population": 0.4220156779140196
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -1.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 0.07,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.87,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 11.789999961853,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 11.79,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.27,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]