[
  {
    "molid": "mol7751",
    "smiles": "Cc1ccc2c(S(=O)(=O)O)ccc(O)c2n1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1ccc2c(S(=O)(=O)O)ccc(O)c2n1",
        "std_free_energy": -3.164435863494873,
        "relative_population": 0.6470231622415643
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cc1ccc2c(S(=O)(=O)[O-])ccc(O)c2[nH+]1",
        "std_free_energy": -2.554732084274292,
        "relative_population": 0.3516647524951671
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc2c(S(=O)(=O)O)ccc(O)c2[nH+]1",
        "std_free_energy": 3.473195791244507,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1ccc2c(S(=O)(=O)[O-])ccc(O)c2n1",
        "std_free_energy": -6.60331916809082,
        "relative_population": 0.8425909873546719
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Cc1ccc2c(S(=O)(=O)[O-])ccc([O-])c2[nH+]1",
        "std_free_energy": -4.830709457397461,
        "relative_population": 0.14314698114405008
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1ccc2c(S(=O)(=O)[O-])ccc([O-])c2n1",
        "std_free_energy": -2.0373106002807617,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.73,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.63,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.765,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 0.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.99,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.72,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.3,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.145,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]