[
  {
    "molid": "mol25009",
    "smiles": "O=S(=O)(O)c1cc(/N=N/c2ccc(C(F)(F)F)cc2)c(O)c2ccccc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=S(=O)(O)c1cc(/N=[NH+]/c2ccc(C(F)(F)F)cc2)c(O)c2ccccc12",
        "std_free_energy": 13.561871528625488,
        "relative_population": 0.5547545763389504
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=S(=O)(O)c1cc(/[NH+]=N/c2ccc(C(F)(F)F)cc2)c(O)c2ccccc12",
        "std_free_energy": 14.790353775024414,
        "relative_population": 0.16239693668156888
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O=S(=O)([O-])c1cc(/[NH+]=[NH+]/c2ccc(C(F)(F)F)cc2)c(O)c2ccccc12",
        "std_free_energy": 14.276780128479004,
        "relative_population": 0.2714063681761104
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=S(=O)(O)c1cc(/[NH+]=[NH+]/c2ccc(C(F)(F)F)cc2)c(O)c2ccccc12",
        "std_free_energy": 17.17682647705078,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -3.98,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]