[
  {
    "molid": "mol30965",
    "smiles": "O=S(=O)(O)c1ccc2c(/N=N/c3ccc(Cl)cc3)c(O)ccc2c1",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "O=S(=O)(O)c1ccc2c(/N=N/c3ccc(Cl)cc3)c(O)ccc2c1",
        "std_free_energy": -0.6256551146507263,
        "relative_population": 0.9821406190096953
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=S(=O)([O-])c1ccc2c(/[NH+]=[NH+]/c3ccc(Cl)cc3)c(O)ccc2c1",
        "std_free_energy": 10.44101333618164,
        "relative_population": 0.899028791260763
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O=S(=O)(O)c1ccc2c(/[NH+]=N/c3ccc(Cl)cc3)c(O)ccc2c1",
        "std_free_energy": 13.191099166870117,
        "relative_population": 0.05746805505413446
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=S(=O)(O)c1ccc2c(/[NH+]=[NH+]/c3ccc(Cl)cc3)c(O)ccc2c1",
        "std_free_energy": 14.949431419372559,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1ccc2c(/N=N/c3ccc(Cl)cc3)c([O-])ccc2c1",
        "std_free_energy": -3.6569275856018066,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=S(=O)([O-])c1ccc2c(/N=N/c3ccc(Cl)cc3)c(O)ccc2c1",
        "std_free_energy": -8.310797691345215,
        "relative_population": 0.9982430511203928
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -2.16,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.3599996566772,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]