[
  {
    "molid": "mol11454",
    "smiles": "O=S(=O)(Nc1ncccn1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S(=O)(Nc1ncccn1)c1ccccc1",
        "std_free_energy": -6.870584487915039,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=S(=O)(Nc1nccc[nH+]1)c1ccccc1",
        "std_free_energy": 8.417374610900879,
        "relative_population": 0.5861458144717514
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=S(=O)([NH2+]c1ncccn1)c1ccccc1",
        "std_free_energy": 8.765429496765137,
        "relative_population": 0.41385418552824865
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S(=O)([N-]c1ncccn1)c1ccccc1",
        "std_free_energy": -8.161666870117188,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.91,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.9099998,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 0.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 0.15000001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]