[
  {
    "molid": "mol30950",
    "smiles": "Cc1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1",
        "std_free_energy": -1.6978442668914795,
        "relative_population": 0.9955500866950988
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        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(/[NH+]=[NH+]/c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)cc1",
        "std_free_energy": 10.461681365966797,
        "relative_population": 0.8250465228192018
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1ccc(/N=[NH+]/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1",
        "std_free_energy": 12.368513107299805,
        "relative_population": 0.1225608982106587
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1ccc(/[NH+]=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1",
        "std_free_energy": 13.242618560791016,
        "relative_population": 0.05113670727062603
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      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1ccc(/[NH+]=[NH+]/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1",
        "std_free_energy": 14.312124252319336,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1ccc(/N=N/c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)cc1",
        "std_free_energy": -3.4570508003234863,
        "relative_population": 1.0
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "Cc1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)cc1",
        "std_free_energy": -8.055737495422363,
        "relative_population": 0.9969421311637742
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -1.85,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.710000038147,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]