[
  {
    "molid": "mol4388",
    "smiles": "O=S(=O)(O)c1cc(Cl)c(O)c2ncccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S(=O)(O)c1cc(Cl)c(O)c2ncccc12",
        "std_free_energy": -0.04588191211223602,
        "relative_population": 0.8479234421469213
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=S(=O)([O-])c1cc(Cl)c(O)c2[nH+]cccc12",
        "std_free_energy": 1.7032597064971924,
        "relative_population": 0.14747353450848943
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=S(=O)([O-])c1cc(Cl)c(O)c2ncccc12",
        "std_free_energy": -7.233497619628906,
        "relative_population": 0.9211025002741263
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1cc(Cl)c([O-])c2ncccc12",
        "std_free_energy": -5.553079128265381,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.91,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.92,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.8,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.91,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]