[
  {
    "molid": "mol31020",
    "smiles": "O=C(O)c1nn(-c2ccc(S(=O)OO)cc2)c(O)c1/N=N/c1ccc(S(=O)OO)cc1",
    "microspecies": [
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "O=C([O-])c1nn(-c2ccc([S@](=O)O[O-])cc2)c([O-])c1/N=N/c1ccc([S@@](=O)O[O-])cc1",
        "std_free_energy": -0.18202582001686096,
        "relative_population": 1.0
      },
      {
        "id": "-3_5",
        "charge": -3,
        "smiles": "O=C([O-])c1nn(-c2ccc([S@](=O)O[O-])cc2)c(O)c1/N=N/c1ccc([S@@](=O)O[O-])cc1",
        "std_free_energy": -8.025392532348633,
        "relative_population": 0.9978783257548335
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.49,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]