[
  {
    "molid": "mol15225",
    "smiles": "O=S(=O)(Nc1ncccn1)c1ccc(O)cc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=S(=O)(Nc1ncccn1)c1ccc(O)cc1",
        "std_free_energy": -6.701429843902588,
        "relative_population": 0.9999999210606437
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S(=O)(Nc1ncccn1)c1ccc([O-])cc1",
        "std_free_energy": -4.292171001434326,
        "relative_population": 0.07734907367651991
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=S(=O)([N-]c1ncccn1)c1ccc(O)cc1",
        "std_free_energy": -6.771093368530273,
        "relative_population": 0.9226509263234801
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=S(=O)([N-]c1ncccn1)c1ccc([O-])cc1",
        "std_free_energy": -1.7405956983566284,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.37,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.3699999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      }
    ]
  }
]