[
  {
    "molid": "mol14606",
    "smiles": "O=C1C=C(S(=O)(=O)O)C(=NO)c2[nH]ncc21",
    "microspecies": [
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C1C=C(S(=O)(=O)[O-])C(=NO)c2[nH]ncc21",
        "std_free_energy": -7.182232856750488,
        "relative_population": 0.9468587386321893
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C1C=C(S(=O)(=O)[O-])C(=NO)c2[n-]ncc21",
        "std_free_energy": -3.764988422393799,
        "relative_population": 0.19016368440205275
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C1C=C(S(=O)(=O)[O-])C(=N[O-])c2[nH]ncc21",
        "std_free_energy": -5.21380615234375,
        "relative_population": 0.8097316755943841
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.15,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.1500001,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.15000009536743,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]