[
  {
    "molid": "mol12147",
    "smiles": "O=S(=O)(O)c1ccc2c(N=Nc3ccccc3[As](=O)(O)O)c(O)c(S(=O)(=O)O)cc2c1",
    "microspecies": [
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(N=Nc2ccccc2[As](=O)([O-])O)c1O",
        "std_free_energy": -7.764394760131836,
        "relative_population": 0.06993664462957211
      },
      {
        "id": "-2_19",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1ccc2c(N=Nc3ccccc3[As](=O)(O)O)c(O)c(S(=O)(=O)[O-])cc2c1",
        "std_free_energy": -10.271966934204102,
        "relative_population": 0.8584787517307385
      },
      {
        "id": "-5_1",
        "charge": -5,
        "smiles": "O=S(=O)([O-])c1ccc2c(N=Nc3ccccc3[As](=O)([O-])[O-])c([O-])c(S(=O)(=O)[O-])cc2c1",
        "std_free_energy": -5.832666873931885,
        "relative_population": 1.0
      },
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "O=S(=O)([O-])c1ccc2c(N=Nc3ccccc3[As](=O)([O-])[O-])c(O)c(S(=O)(=O)[O-])cc2c1",
        "std_free_energy": -11.463357925415039,
        "relative_population": 0.9731940616466189
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1ccc2c(N=Nc3ccccc3[As](=O)([O-])O)c(O)c(S(=O)(=O)[O-])cc2c1",
        "std_free_energy": -11.553683280944824,
        "relative_population": 0.8679879703665461
      },
      {
        "id": "-3_14",
        "charge": -3,
        "smiles": "O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(N=Nc2ccccc2[As](=O)([O-])[O-])c1O",
        "std_free_energy": -8.81140422821045,
        "relative_population": 0.05591869735204369
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S(=O)(O)c1ccc2c(N=Nc3ccccc3[As](=O)(O)O)c([O-])c(S(=O)(=O)O)cc2c1",
        "std_free_energy": -3.6902427673339844,
        "relative_population": 0.20921908503489328
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=S(=O)([O-])c1cc2cc(S(=O)(=O)O)ccc2c(N=Nc2ccccc2[As](=O)(O)O)c1O",
        "std_free_energy": -4.0830512046813965,
        "relative_population": 0.3098816325357073
      },
      {
        "id": "-1_13",
        "charge": -1,
        "smiles": "O=S(=O)(O)c1ccc2c(N=Nc3ccccc3[As](=O)([O-])O)c(O)c(S(=O)(=O)O)cc2c1",
        "std_free_energy": -4.204040050506592,
        "relative_population": 0.3497362293240683
      },
      {
        "id": "-1_22",
        "charge": -1,
        "smiles": "O=S(=O)([O-])c1ccc2c(N=Nc3ccccc3[As](=O)(O)O)c(O)c(S(=O)(=O)O)cc2c1",
        "std_free_energy": -3.223001003265381,
        "relative_population": 0.131123574141508
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.35,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.18,
        "charge_state_pre": -4,
        "charge_state_post": -5,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.26,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.37,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]