[
  {
    "molid": "mol36735",
    "smiles": "O=C(O)c1nnc(S)nc1O",
    "microspecies": [
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "O=C([O-])c1nnc(S)nc1O",
        "std_free_energy": -9.432475090026855,
        "relative_population": 0.9788258970868962
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])c1nnc(S)nc1[O-]",
        "std_free_energy": -4.956916809082031,
        "relative_population": 0.28651659036163074
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C([O-])c1nnc([S-])nc1O",
        "std_free_energy": -5.8690996170043945,
        "relative_population": 0.7133550404498846
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.5,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]