[
  {
    "molid": "mol14602",
    "smiles": "O=C1C=C(S(=O)(=O)O)c2cn[nH]c2C1=NO",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "O=C1C=C(S(=O)(=O)O)c2cn[nH]c2C1=NO",
        "std_free_energy": -0.18507802486419678,
        "relative_population": 0.9998302000243489
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C1C=C(S(=O)(=O)O)c2cn[nH]c2C1=[NH+]O",
        "std_free_energy": 14.435439109802246,
        "relative_population": 0.5870937905118431
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C1C=C(S(=O)(=O)O)c2c[nH+][nH]c2C1=NO",
        "std_free_energy": 14.858877182006836,
        "relative_population": 0.3844241553674084
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.8499999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.84999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]