[
  {
    "molid": "mol12145",
    "smiles": "O=S(=O)(O)c1cc(O)c2c(O)c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)O)cc2c1",
    "microspecies": [
      {
        "id": "-5_1",
        "charge": -5,
        "smiles": "O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)[O-])cc2c1",
        "std_free_energy": 4.681258201599121,
        "relative_population": 1.0
      },
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "O=S(=O)([O-])c1cc(O)c2c([O-])c(N=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)[O-])cc2c1",
        "std_free_energy": 1.30552077293396,
        "relative_population": 0.5541055573383135
      },
      {
        "id": "-4_3",
        "charge": -4,
        "smiles": "O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)O)cc2c1",
        "std_free_energy": 3.4634835720062256,
        "relative_population": 0.06403260496666942
      },
      {
        "id": "-4_6",
        "charge": -4,
        "smiles": "O=S(=O)([O-])c1cc([O-])c2c([O-])c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)[O-])cc2c1",
        "std_free_energy": 2.681746006011963,
        "relative_population": 0.1399282753263065
      },
      {
        "id": "-4_7",
        "charge": -4,
        "smiles": "O=S(=O)([O-])c1cc([O-])c2c(O)c(N=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)[O-])cc2c1",
        "std_free_energy": 2.4718856811523438,
        "relative_population": 0.1726023332987769
      },
      {
        "id": "-3_11",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1cc(O)c2c(O)c(N=Nc3cc(Cl)ccc3[O-])c(S(=O)(=O)[O-])cc2c1",
        "std_free_energy": -4.604043483734131,
        "relative_population": 0.2582459655858278
      },
      {
        "id": "-3_12",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1cc(O)c2c([O-])c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)[O-])cc2c1",
        "std_free_energy": -5.266424655914307,
        "relative_population": 0.5008434904315504
      },
      {
        "id": "-3_15",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1cc([O-])c2c(O)c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)[O-])cc2c1",
        "std_free_energy": -4.517803192138672,
        "relative_population": 0.23690807439816894
      },
      {
        "id": "-2_18",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1cc(O)c2c(O)c(N=Nc3cc(Cl)ccc3O)c(S(=O)(=O)[O-])cc2c1",
        "std_free_energy": -9.559915542602539,
        "relative_population": 0.9784739724653116
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.9,
        "charge_state_pre": -4,
        "charge_state_post": -5,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.35,
        "charge_state_pre": -4,
        "charge_state_post": -5,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.48,
        "charge_state_pre": -4,
        "charge_state_post": -5,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.0,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.56,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.15,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]