[
  {
    "molid": "mol12328",
    "smiles": "O=S(=O)(O)c1cc(N=Nc2c(O)ccc3ccccc23)c(O)c(N=Nc2c(O)ccc3cc(S(=O)(=O)O)ccc23)c1",
    "microspecies": [
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "O=S(=O)([O-])c1cc(N=Nc2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c([O-])c(N=Nc2c(O)ccc3ccccc23)c1",
        "std_free_energy": 1.039664387702942,
        "relative_population": 0.5101996539515669
      },
      {
        "id": "-4_6",
        "charge": -4,
        "smiles": "O=S(=O)([O-])c1cc(N=Nc2c([O-])ccc3ccccc23)c(O)c(N=Nc2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c1",
        "std_free_energy": 2.8936209678649902,
        "relative_population": 0.07990556878563126
      },
      {
        "id": "-4_8",
        "charge": -4,
        "smiles": "O=S(=O)([O-])c1cc(N=Nc2c([O-])ccc3ccccc23)c([O-])c(N=Nc2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)c1",
        "std_free_energy": 1.4020147323608398,
        "relative_population": 0.35511858742900515
      },
      {
        "id": "-3_2",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1ccc2c([NH+]=Nc3cc(S(=O)(=O)O)cc(N=Nc4c([O-])ccc5ccccc45)c3[O-])c([O-])ccc2c1",
        "std_free_energy": -5.138643741607666,
        "relative_population": 0.5490113410664331
      },
      {
        "id": "-3_15",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1cc(N=Nc2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c(O)c(N=Nc2c(O)ccc3ccccc23)c1",
        "std_free_energy": -4.399503707885742,
        "relative_population": 0.2621663078719627
      },
      {
        "id": "-3_31",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1cc(N=Nc2c([O-])ccc3ccccc23)c(O)c(N=Nc2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)c1",
        "std_free_energy": -4.059586524963379,
        "relative_population": 0.186617652060131
      },
      {
        "id": "-1_9",
        "charge": -1,
        "smiles": "O=S(=O)([O-])c1cc(N=Nc2c(O)ccc3ccccc23)c(O)c([NH+]=Nc2c([O-])ccc3cc(S(=O)(=O)O)ccc23)c1",
        "std_free_energy": -3.5571062564849854,
        "relative_population": 0.9967529516675915
      },
      {
        "id": "-2_5",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1cc(N=Nc2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)c([O-])c([NH+]=Nc2c(O)ccc3ccccc23)c1",
        "std_free_energy": 4.2364373207092285,
        "relative_population": 0.16249631995723451
      },
      {
        "id": "-2_9",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1cc(N=Nc2c([O-])ccc3ccccc23)c(O)c([NH+]=[NH+]c2c([O-])ccc3cc(S(=O)(=O)[O-])ccc23)c1",
        "std_free_energy": 5.233561992645264,
        "relative_population": 0.059951187122876025
      },
      {
        "id": "-2_14",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1cc(N=Nc2c([O-])ccc3ccccc23)c(O)c(N=[NH+]c2c(O)ccc3cc(S(=O)(=O)[O-])ccc23)c1",
        "std_free_energy": 2.722440242767334,
        "relative_population": 0.7385231383553045
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.8,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.79,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]