[
  {
    "molid": "mol14988",
    "smiles": "O=S(=O)(Nc1ncc(Cl)cn1)c1ccc(O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S(=O)(Nc1ncc(Cl)cn1)c1ccc(O)cc1",
        "std_free_energy": -5.379176616668701,
        "relative_population": 0.9999999765078204
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S(=O)([N-]c1ncc(Cl)cn1)c1ccc(O)cc1",
        "std_free_energy": -7.542361259460449,
        "relative_population": 0.9635576051452458
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=S(=O)([N-]c1ncc(Cl)cn1)c1ccc([O-])cc1",
        "std_free_energy": -2.4675748348236084,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.59,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.5900002,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.84,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      }
    ]
  }
]