[
  {
    "molid": "mol30962",
    "smiles": "COc1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1",
        "std_free_energy": -1.8781087398529053,
        "relative_population": 0.9979353719360633
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(/[NH+]=[NH+]/c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)cc1",
        "std_free_energy": 10.176102638244629,
        "relative_population": 0.5827428511020536
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc(/[NH+]=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1",
        "std_free_energy": 12.283272743225098,
        "relative_population": 0.07085077504672344
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1ccc(/N=[NH+]/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1",
        "std_free_energy": 10.702138900756836,
        "relative_population": 0.34436761939968474
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COc1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)cc1",
        "std_free_energy": -7.821562767028809,
        "relative_population": 0.9964912115323484
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "COc1ccc(/N=N/c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)cc1",
        "std_free_energy": -3.366417407989502,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -1.56,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.6899995803833,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]