[
  {
    "molid": "mol12235",
    "smiles": "O=C(O)C(O)c1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)c1",
    "microspecies": [
      {
        "id": "-5_1",
        "charge": -5,
        "smiles": "O=C([O-])[C@@H](O)c1cccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])c1",
        "std_free_energy": 4.064988136291504,
        "relative_population": 1.0
      },
      {
        "id": "-4_2",
        "charge": -4,
        "smiles": "O=C([O-])[C@@H](O)c1cccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2O)c1",
        "std_free_energy": -5.320075035095215,
        "relative_population": 0.23474480449504212
      },
      {
        "id": "-4_5",
        "charge": -4,
        "smiles": "O=C([O-])[C@@H](O)c1cccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c3c2[O-])c1",
        "std_free_energy": -6.501440048217773,
        "relative_population": 0.7649909463267541
      },
      {
        "id": "-3_15",
        "charge": -3,
        "smiles": "O=C([O-])[C@@H](O)c1cccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c3c2O)c1",
        "std_free_energy": -11.702895164489746,
        "relative_population": 0.9809724751282781
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "O=C([O-])[C@@H](O)c1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc(O)c3c2O)c1",
        "std_free_energy": -9.555503845214844,
        "relative_population": 0.4893997300837473
      },
      {
        "id": "-2_7",
        "charge": -2,
        "smiles": "O=C(O)[C@@H](O)c1cccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c3c2O)c1",
        "std_free_energy": -8.231701850891113,
        "relative_population": 0.13023983106653841
      },
      {
        "id": "-2_22",
        "charge": -2,
        "smiles": "O=C([O-])[C@@H](O)c1cccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc(O)c3c2O)c1",
        "std_free_energy": -9.24573040008545,
        "relative_population": 0.3590300732053996
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.7,
        "charge_state_pre": -4,
        "charge_state_post": -5,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.4,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]