[
  {
    "molid": "mol4424",
    "smiles": "O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1",
    "microspecies": [
      {
        "id": "0_7",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1",
        "std_free_energy": -0.30949437618255615,
        "relative_population": 0.9425323751394115
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)[O-])c3cccnc3c2O)cc1",
        "std_free_energy": -8.532129287719727,
        "relative_population": 0.9413204966353441
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=[N+]([O-])c1ccc(N=Nc2cc(S(=O)(=O)[O-])c3cccnc3c2[O-])cc1",
        "std_free_energy": -5.252048015594482,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.41,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.14,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.98,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.82,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.494,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.254,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]