[
  {
    "molid": "mol12325",
    "smiles": "Cc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)O)c1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=[NH+]c4ccc(C)cc4S(=O)(=O)O)c(O)c3c2[O-])c(S(=O)(=O)O)c1",
        "std_free_energy": 17.42469596862793,
        "relative_population": 0.08934016229533465
      },
      {
        "id": "0_23",
        "charge": 0,
        "smiles": "Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)O)c(O)c3c2[O-])c(S(=O)(=O)O)c1",
        "std_free_energy": 17.692218780517578,
        "relative_population": 0.06836960268327254
      },
      {
        "id": "0_29",
        "charge": 0,
        "smiles": "Cc1ccc(N=[NH+]c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c([NH+]=Nc4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)O)c1",
        "std_free_energy": 17.317726135253906,
        "relative_population": 0.09942672750507862
      },
      {
        "id": "0_30",
        "charge": 0,
        "smiles": "Cc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2[O-])c(S(=O)(=O)O)c1",
        "std_free_energy": 16.653175354003906,
        "relative_population": 0.19324749929973958
      },
      {
        "id": "-2_29",
        "charge": -2,
        "smiles": "Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)O)c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1",
        "std_free_energy": -8.608967781066895,
        "relative_population": 0.9899146811513051
      },
      {
        "id": "-4_24",
        "charge": -4,
        "smiles": "Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c(N=Nc4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2O)c(S(=O)(=O)[O-])c1",
        "std_free_energy": -11.75914192199707,
        "relative_population": 0.986523815441695
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "Cc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1",
        "std_free_energy": -5.563734531402588,
        "relative_population": 0.2997826025511618
      },
      {
        "id": "-3_16",
        "charge": -3,
        "smiles": "Cc1ccc(N=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c([O-])c3c2[O-])c(S(=O)(=O)[O-])c1",
        "std_free_energy": -5.928770065307617,
        "relative_population": 0.43185638364546025
      },
      {
        "id": "-3_21",
        "charge": -3,
        "smiles": "Cc1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2[O-])c(S(=O)(=O)[O-])c1",
        "std_free_energy": -5.451951026916504,
        "relative_population": 0.26807694548348854
      },
      {
        "id": "-1_19",
        "charge": -1,
        "smiles": "Cc1ccc([NH+]=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)c(N=Nc4ccc(C)cc4S(=O)(=O)O)c(O)c3c2O)c(S(=O)(=O)[O-])c1",
        "std_free_energy": 10.424232482910156,
        "relative_population": 0.3016849826347347
      },
      {
        "id": "-1_31",
        "charge": -1,
        "smiles": "Cc1ccc([NH+]=[NH+]c2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])c([NH+]=[NH+]c4ccc(C)cc4S(=O)(=O)[O-])c(O)c3c2[O-])c(S(=O)(=O)[O-])c1",
        "std_free_energy": 9.659205436706543,
        "relative_population": 0.6483368654137485
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -0.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.5,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.9,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.6,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.8,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]