[
  {
    "molid": "mol12115",
    "smiles": "O=S(=O)(O)c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1ccc([O-])c(N=Nc2c([O-])ccc3ccccc23)c1",
        "std_free_energy": 5.155431747436523,
        "relative_population": 1.0
      },
      {
        "id": "-1_8",
        "charge": -1,
        "smiles": "O=S(=O)([O-])c1ccc(O)c(N=Nc2c(O)ccc3ccccc23)c1",
        "std_free_energy": -6.931787490844727,
        "relative_population": 0.939932589793284
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1ccc([O-])c(N=Nc2c(O)ccc3ccccc23)c1",
        "std_free_energy": -4.994340419769287,
        "relative_population": 0.6231098551659147
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1ccc(O)c(N=Nc2c([O-])ccc3ccccc23)c1",
        "std_free_energy": -4.4913787841796875,
        "relative_population": 0.37681758094877194
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.03,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.94,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.88,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.83,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.79,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 13.04,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 13.39,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 12.78,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 12.56,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 12.36,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 12.19,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]