[
  {
    "molid": "mol9707",
    "smiles": "O=S(=O)(O)c1ccc(O)c(O)c1",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1ccc([O-])c([O-])c1",
        "std_free_energy": 6.993463516235352,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=S(=O)([O-])c1ccc(O)c(O)c1",
        "std_free_energy": -7.403365135192871,
        "relative_population": 0.9971417489124617
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1ccc([O-])c(O)c1",
        "std_free_energy": -2.9104208946228027,
        "relative_population": 0.6080744468672121
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1ccc(O)c([O-])c1",
        "std_free_energy": -2.4710888862609863,
        "relative_population": 0.39188377818711895
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.26,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.5,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.1,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.38,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 12.8,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 12.16,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 12.2,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 12.48,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]