[
  {
    "molid": "mol12300",
    "smiles": "O=P(O)(O)c1ccccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O",
    "microspecies": [
      {
        "id": "0_27",
        "charge": 0,
        "smiles": "O=P([O-])(O)c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccccc3P(=O)(O)O)c(O)c2c1O",
        "std_free_energy": 12.589364051818848,
        "relative_population": 0.8866756844440993
      },
      {
        "id": "1_19",
        "charge": 1,
        "smiles": "O=P(O)(O)c1ccccc1N=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=Nc3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1O",
        "std_free_energy": 17.13408088684082,
        "relative_population": 0.10337878280478573
      },
      {
        "id": "1_29",
        "charge": 1,
        "smiles": "O=P(O)(O)c1ccccc1[NH+]=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c(O)c2c1[O-]",
        "std_free_energy": 15.934473037719727,
        "relative_population": 0.34309507482250934
      },
      {
        "id": "2_14",
        "charge": 2,
        "smiles": "O=P([O-])(O)c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)(O)O)c([O-])c2c1O",
        "std_free_energy": 17.830127716064453,
        "relative_population": 0.11394508587452351
      },
      {
        "id": "2_22",
        "charge": 2,
        "smiles": "O=P(O)(O)c1cc(Cl)ccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c(O)c2c1[O-]",
        "std_free_energy": 18.2368106842041,
        "relative_population": 0.07587093411671358
      },
      {
        "id": "2_29",
        "charge": 2,
        "smiles": "O=P([O-])(O)c1ccccc1[NH+]=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccc(Cl)cc3P(=O)([O-])O)c(O)c2c1O",
        "std_free_energy": 18.072362899780273,
        "relative_population": 0.08943225808319347
      },
      {
        "id": "2_32",
        "charge": 2,
        "smiles": "O=P([O-])(O)c1cc(Cl)ccc1N=[NH+]c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3P(=O)(O)O)c(O)c2c1O",
        "std_free_energy": 18.544710159301758,
        "relative_population": 0.05576431709481297
      },
      {
        "id": "-1_25",
        "charge": -1,
        "smiles": "O=P([O-])(O)c1cc(Cl)ccc1[NH+]=[NH+]c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c([NH+]=[NH+]c3ccccc3P(=O)([O-])O)c([O-])c2c1[O-]",
        "std_free_energy": -6.500517845153809,
        "relative_population": 0.999999924042008
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -0.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -2.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]