[
  {
    "molid": "mol14605",
    "smiles": "O=C1C=C(S(=O)(=O)O)C(=NO)c2cn[nH]c21",
    "microspecies": [
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C1C=C(S(=O)(=O)[O-])C(=NO)c2cn[nH]c21",
        "std_free_energy": -8.011518478393555,
        "relative_population": 0.9870444047032202
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C1C=C(S(=O)(=O)[O-])C(=NO)c2cn[n-]c21",
        "std_free_energy": -3.2760210037231445,
        "relative_population": 0.4539539937609265
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C1C=C(S(=O)(=O)[O-])C(=N[O-])c2cn[nH]c21",
        "std_free_energy": -3.460512638092041,
        "relative_population": 0.5459282145658222
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.6,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.6000004,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.60000038146973,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]