[
  {
    "molid": "mol12316",
    "smiles": "Cc1cc(N=Nc2c(O)ccc3ccccc23)c(O)cc1N=Nc1ccc(Cl)c(S(=O)(=O)O)c1",
    "microspecies": [
      {
        "id": "0_30",
        "charge": 0,
        "smiles": "Cc1cc(N=Nc2c(O)ccc3ccccc23)c(O)cc1N=Nc1ccc(Cl)c(S(=O)(=O)O)c1",
        "std_free_energy": -1.613202691078186,
        "relative_population": 0.9871112112287423
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(N=[NH+]c2c(O)ccc3ccccc23)c([O-])cc1N=[NH+]c1ccc(Cl)c(S(=O)(=O)O)c1",
        "std_free_energy": 10.553762435913086,
        "relative_population": 0.1803691572917682
      },
      {
        "id": "1_20",
        "charge": 1,
        "smiles": "Cc1cc(N=Nc2c(O)ccc3ccccc23)c(O)cc1[NH+]=Nc1ccc(Cl)c(S(=O)(=O)O)c1",
        "std_free_energy": 10.101231575012207,
        "relative_population": 0.283591971626073
      },
      {
        "id": "1_26",
        "charge": 1,
        "smiles": "Cc1cc(N=[NH+]c2c(O)ccc3ccccc23)c(O)cc1N=Nc1ccc(Cl)c(S(=O)(=O)O)c1",
        "std_free_energy": 9.786579132080078,
        "relative_population": 0.38845950432209103
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1cc(N=Nc2c([O-])ccc3ccccc23)c(O)cc1N=Nc1ccc(Cl)c(S(=O)(=O)[O-])c1",
        "std_free_energy": -3.517868995666504,
        "relative_population": 0.4496360787278068
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "Cc1cc(N=Nc2c(O)ccc3ccccc23)c([O-])cc1N=Nc1ccc(Cl)c(S(=O)(=O)[O-])c1",
        "std_free_energy": -3.71994686126709,
        "relative_population": 0.5503290693612403
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "Cc1cc(N=Nc2c([O-])ccc3ccccc23)c([O-])cc1N=Nc1ccc(Cl)c(S(=O)(=O)[O-])c1",
        "std_free_energy": 7.0876946449279785,
        "relative_population": 1.0
      },
      {
        "id": "-1_18",
        "charge": -1,
        "smiles": "Cc1cc(N=Nc2c(O)ccc3ccccc23)c(O)cc1N=Nc1ccc(Cl)c(S(=O)(=O)[O-])c1",
        "std_free_energy": -8.871366500854492,
        "relative_population": 0.9953934269873633
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.05,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.12,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]