[
  {
    "molid": "mol25764",
    "smiles": "C[n+]1c(N)cc(=O)[nH]c1S",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[n+]1c(N)cc(=O)[nH]c1[S-]",
        "std_free_energy": -5.238106727600098,
        "relative_population": 0.906074694997254
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "C[n+]1c(N)cc(=O)[n-]c1S",
        "std_free_energy": -2.9709293842315674,
        "relative_population": 0.09387315011757973
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[n+]1c([NH3+])cc(=O)[nH]c1[S-]",
        "std_free_energy": 8.375287055969238,
        "relative_population": 0.1285851824205352
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[n+]1c(N)cc(=O)[nH]c1S",
        "std_free_energy": 6.511056423187256,
        "relative_population": 0.829499258494579
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]