[
  {
    "molid": "mol31023",
    "smiles": "CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)O)c2)c2ccccc2S(=O)(=O)O)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)c2ccccc2S(=O)(=O)O)C=C(C(=O)O)C1=O",
        "std_free_energy": 2.692117214202881,
        "relative_population": 1.0
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)O)c2)c2ccccc2S(=O)(=O)[O-])C=C(C(=O)[O-])C1=O",
        "std_free_energy": -8.829777717590332,
        "relative_population": 0.05653778973565085
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)[O-])C1=O",
        "std_free_energy": -11.422717094421387,
        "relative_population": 0.7558543026811606
      },
      {
        "id": "-2_6",
        "charge": -2,
        "smiles": "CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)[O-])C=C(C(=O)O)C1=O",
        "std_free_energy": -10.027624130249023,
        "relative_population": 0.1873082531185628
      },
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "CC1=C/C(=C(/c2cc(C)c([O-])c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)[O-])C=C(C(=O)[O-])C1=O",
        "std_free_energy": -1.2518391609191895,
        "relative_population": 1.0
      },
      {
        "id": "-3_2",
        "charge": -3,
        "smiles": "CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)[O-])C=C(C(=O)[O-])C1=O",
        "std_free_energy": -12.822433471679688,
        "relative_population": 0.9997893288881882
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)[O-])c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)O)C1=O",
        "std_free_energy": -5.209415435791016,
        "relative_population": 0.5095526367735519
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "CC1=C/C(=C(/c2cc(C)c(O)c(C(=O)O)c2)c2ccccc2S(=O)(=O)O)C=C(C(=O)[O-])C1=O",
        "std_free_energy": -5.126250267028809,
        "relative_population": 0.4688899014627628
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -2.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 0.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.44,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 11.8,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.19000005722046,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.26,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]