[
  {
    "molid": "mol35517",
    "smiles": "Nc1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)O)c2ccccc12",
    "microspecies": [
      {
        "id": "0_8",
        "charge": 0,
        "smiles": "Nc1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)O)c2ccccc12",
        "std_free_energy": -0.2504948079586029,
        "relative_population": 0.9923289228450611
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "Nc1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12",
        "std_free_energy": -8.008259773254395,
        "relative_population": 0.9974989410523816
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.1399998664856,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.74000000953674,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]