[
  {
    "molid": "mol12280",
    "smiles": "Cc1cc(C)nc(NS(=O)(=O)c2ccc(N=Nc3ccc(O)c4ncccc34)cc2)n1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1cc(C)nc(NS(=O)(=O)c2ccc(N=Nc3ccc(O)c4ncccc34)cc2)n1",
        "std_free_energy": -5.802764415740967,
        "relative_population": 0.9937209710818695
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cc(C)nc(NS(=O)(=O)c2ccc(N=Nc3ccc([O-])c4ncccc34)cc2)n1",
        "std_free_energy": -3.9032909870147705,
        "relative_population": 0.19267909590293378
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(N=Nc3ccc(O)c4ncccc34)cc2)n1",
        "std_free_energy": -5.335986137390137,
        "relative_population": 0.8073209040970662
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.15,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]