[
  {
    "molid": "mol12236",
    "smiles": "O=C(O)C(O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1",
    "microspecies": [
      {
        "id": "-5_1",
        "charge": -5,
        "smiles": "O=C([O-])[C@@H](O)c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2[O-])cc1",
        "std_free_energy": 4.25445556640625,
        "relative_population": 1.0
      },
      {
        "id": "-4_2",
        "charge": -4,
        "smiles": "O=C([O-])[C@@H](O)c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c3c2O)cc1",
        "std_free_energy": -5.527379512786865,
        "relative_population": 0.18950423249983142
      },
      {
        "id": "-4_6",
        "charge": -4,
        "smiles": "O=C([O-])[C@@H](O)c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c3c2[O-])cc1",
        "std_free_energy": -6.980399131774902,
        "relative_population": 0.8103214156092168
      },
      {
        "id": "-3_8",
        "charge": -3,
        "smiles": "O=C([O-])[C@@H](O)c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c3c2O)cc1",
        "std_free_energy": -11.909246444702148,
        "relative_population": 0.9859627233969536
      },
      {
        "id": "-2_6",
        "charge": -2,
        "smiles": "O=C([O-])[C@@H](O)c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1",
        "std_free_energy": -9.444403648376465,
        "relative_population": 0.40427609007385484
      },
      {
        "id": "-2_11",
        "charge": -2,
        "smiles": "O=C([O-])[C@@H](O)c1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)[O-])cc(O)c3c2O)cc1",
        "std_free_energy": -9.492973327636719,
        "relative_population": 0.42439631127892635
      },
      {
        "id": "-2_17",
        "charge": -2,
        "smiles": "O=C(O)[C@@H](O)c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c3c2O)cc1",
        "std_free_energy": -8.456610679626465,
        "relative_population": 0.1505514772264061
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.2,
        "charge_state_pre": -4,
        "charge_state_post": -5,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.9,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]