[
  {
    "molid": "mol7752",
    "smiles": "O=S(=O)(O)c1cccc2ncc(O)cc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S(=O)(O)c1cccc2ncc(O)cc12",
        "std_free_energy": -2.951831817626953,
        "relative_population": 0.9364882707641777
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=S(=O)([O-])c1cccc2[nH+]cc(O)cc12",
        "std_free_energy": -0.26063501834869385,
        "relative_population": 0.06349366886299779
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=S(=O)([O-])c1cccc2ncc(O)cc12",
        "std_free_energy": -7.3743391036987305,
        "relative_population": 0.98660077367337
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1cccc2ncc([O-])cc12",
        "std_free_energy": -3.5300703048706055,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.09,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.66,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]