[
  {
    "molid": "mol11114",
    "smiles": "O=S(=O)(O)c1ccc2cccnc2c1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S(=O)(O)c1ccc2cccnc2c1O",
        "std_free_energy": -2.65095591545105,
        "relative_population": 0.26840780049756285
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=S(=O)([O-])c1ccc2ccc[nH+]c2c1O",
        "std_free_energy": -3.653553009033203,
        "relative_population": 0.7315053697811313
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=S(=O)([O-])c1ccc2cccnc2c1O",
        "std_free_energy": -10.334090232849121,
        "relative_population": 0.9981856548391692
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1ccc2cccnc2c1[O-]",
        "std_free_energy": -2.1201658248901367,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.27,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.34,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.76,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.51,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]