[
  {
    "molid": "mol14604",
    "smiles": "O=C1C=C(S(=O)(=O)O)c2[nH]ncc2C1=NO",
    "microspecies": [
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C1C=C(S(=O)(=O)[O-])c2[nH]ncc2C1=NO",
        "std_free_energy": -6.87678337097168,
        "relative_population": 0.9489774862076731
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C1C=C(S(=O)(=O)[O-])c2[nH]ncc2C1=N[O-]",
        "std_free_energy": -3.744410991668701,
        "relative_population": 0.566453759840174
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C1C=C(S(=O)(=O)[O-])c2[n-]ncc2C1=NO",
        "std_free_energy": -3.4766736030578613,
        "relative_population": 0.433398689025201
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.75,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      }
    ]
  }
]