[
  {
    "molid": "mol30974",
    "smiles": "O=[N+]([O-])c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1",
        "std_free_energy": -0.270108699798584,
        "relative_population": 0.9985226533799765
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ccc(/N=[NH+]/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1",
        "std_free_energy": 14.243980407714844,
        "relative_population": 0.06026571998536152
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ccc(/[NH+]=[NH+]/c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)cc1",
        "std_free_energy": 11.534783363342285,
        "relative_population": 0.9050231245221461
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=[N+]([O-])c1ccc(/[NH+]=[NH+]/c2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1",
        "std_free_energy": 15.744207382202148,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=[N+]([O-])c1ccc(/N=N/c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)cc1",
        "std_free_energy": -4.758020401000977,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=[N+]([O-])c1ccc(/N=N/c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)cc1",
        "std_free_energy": -8.25748062133789,
        "relative_population": 0.9952141765783379
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -2.99,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.6199998855591,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]