[
  {
    "molid": "mol12271",
    "smiles": "O=[N+]([O-])c1cccc2c(N=Nc3c(O)ccc4ccccc34)c(O)cc(S(=O)(=O)O)c12",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=[N+]([O-])c1cccc2c(N=Nc3c([O-])ccc4ccccc34)c([O-])cc(S(=O)(=O)[O-])c12",
        "std_free_energy": 4.16368293762207,
        "relative_population": 1.0
      },
      {
        "id": "-1_6",
        "charge": -1,
        "smiles": "O=[N+]([O-])c1cccc2c(N=Nc3c(O)ccc4ccccc34)c(O)cc(S(=O)(=O)[O-])c12",
        "std_free_energy": -7.7356743812561035,
        "relative_population": 0.9813670212283966
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=[N+]([O-])c1cccc2c(N=Nc3c(O)ccc4ccccc34)c([O-])cc(S(=O)(=O)[O-])c12",
        "std_free_energy": -5.021783351898193,
        "relative_population": 0.6438789713887585
      },
      {
        "id": "-2_5",
        "charge": -2,
        "smiles": "O=[N+]([O-])c1cccc2c(N=Nc3c([O-])ccc4ccccc34)c(O)cc(S(=O)(=O)[O-])c12",
        "std_free_energy": -4.42908239364624,
        "relative_population": 0.3559569574719697
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.2,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 13.0,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 13.1,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]