[
  {
    "molid": "mol30237",
    "smiles": "Cc1cc(S(=O)(=O)O)cc(C)c1OC1=CC2c3cc4[nH]c(cc5nc(cc6[nH]c(cc(n3)C2C=C1)c1cc(Oc2c(C)cc(S(=O)(=O)O)cc2C)ccc61)-c1cc(Oc2c(C)cc(S(=O)(=O)O)cc2C)ccc1-5)c1cc(Oc2c(C)cc(S(=O)(=O)O)cc2C)ccc41",
    "microspecies": [
      {
        "id": "-6_1",
        "charge": -6,
        "smiles": "Cc1cc(S(=O)(=O)[O-])cc(C)c1OC1=C[C@@H]2c3cc4[n-]c(cc5nc(cc6[n-]c(cc(n3)[C@H]2C=C1)c1cc(Oc2c(C)cc(S(=O)(=O)[O-])cc2C)ccc61)-c1cc(Oc2c(C)cc(S(=O)(=O)[O-])cc2C)ccc1-5)c1cc(Oc2c(C)cc(S(=O)(=O)[O-])cc2C)ccc41",
        "std_free_energy": 8.824989318847656,
        "relative_population": 1.0
      },
      {
        "id": "-5_1",
        "charge": -5,
        "smiles": "Cc1cc(S(=O)(=O)[O-])cc(C)c1OC1=C[C@@H]2c3cc4[n-]c(cc5nc(cc6[n-]c(cc(n3)[C@H]2C=C1)c1cc(Oc2c(C)cc(S(=O)(=O)[O-])cc2C)ccc61)-c1cc(Oc2c(C)cc(S(=O)(=O)O)cc2C)ccc1-5)c1cc(Oc2c(C)cc(S(=O)(=O)[O-])cc2C)ccc41",
        "std_free_energy": 7.561065196990967,
        "relative_population": 0.12395601682635746
      },
      {
        "id": "-5_2",
        "charge": -5,
        "smiles": "Cc1cc(S(=O)(=O)[O-])cc(C)c1OC1=C[C@@H]2c3cc4[n-]c(cc5nc(cc6[n-]c(cc(n3)[C@H]2C=C1)c1cc(Oc2c(C)cc(S(=O)(=O)[O-])cc2C)ccc61)-c1cc(Oc2c(C)cc(S(=O)(=O)[O-])cc2C)ccc1-5)c1cc(Oc2c(C)cc(S(=O)(=O)O)cc2C)ccc41",
        "std_free_energy": 7.281801223754883,
        "relative_population": 0.16388923001875128
      },
      {
        "id": "-5_3",
        "charge": -5,
        "smiles": "Cc1cc(S(=O)(=O)[O-])cc(C)c1OC1=C[C@@H]2c3cc4[n-]c(cc5nc(cc6[nH]c(cc(n3)[C@H]2C=C1)c1cc(Oc2c(C)cc(S(=O)(=O)[O-])cc2C)ccc61)-c1cc(Oc2c(C)cc(S(=O)(=O)[O-])cc2C)ccc1-5)c1cc(Oc2c(C)cc(S(=O)(=O)[O-])cc2C)ccc41",
        "std_free_energy": 6.952442169189453,
        "relative_population": 0.227818629438899
      },
      {
        "id": "-5_4",
        "charge": -5,
        "smiles": "Cc1cc(S(=O)(=O)[O-])cc(C)c1OC1=C[C@@H]2c3cc4[n-]c(cc5nc(cc6[n-]c(cc(n3)[C@H]2C=C1)c1cc(Oc2c(C)cc(S(=O)(=O)O)cc2C)ccc61)-c1cc(Oc2c(C)cc(S(=O)(=O)[O-])cc2C)ccc1-5)c1cc(Oc2c(C)cc(S(=O)(=O)[O-])cc2C)ccc41",
        "std_free_energy": 7.313713073730469,
        "relative_population": 0.15874179048103104
      },
      {
        "id": "-5_5",
        "charge": -5,
        "smiles": "Cc1cc(S(=O)(=O)[O-])cc(C)c1OC1=C[C@@H]2c3cc4[nH]c(cc5nc(cc6[n-]c(cc(n3)[C@H]2C=C1)c1cc(Oc2c(C)cc(S(=O)(=O)[O-])cc2C)ccc61)-c1cc(Oc2c(C)cc(S(=O)(=O)[O-])cc2C)ccc1-5)c1cc(Oc2c(C)cc(S(=O)(=O)[O-])cc2C)ccc41",
        "std_free_energy": 6.908357620239258,
        "relative_population": 0.23808657699769922
      },
      {
        "id": "-5_6",
        "charge": -5,
        "smiles": "Cc1cc(S(=O)(=O)O)cc(C)c1OC1=C[C@@H]2c3cc4[n-]c(cc5nc(cc6[n-]c(cc(n3)[C@H]2C=C1)c1cc(Oc2c(C)cc(S(=O)(=O)[O-])cc2C)ccc61)-c1cc(Oc2c(C)cc(S(=O)(=O)[O-])cc2C)ccc1-5)c1cc(Oc2c(C)cc(S(=O)(=O)[O-])cc2C)ccc41",
        "std_free_energy": 7.90926456451416,
        "relative_population": 0.08750775623726222
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.5,
        "charge_state_pre": -5,
        "charge_state_post": -6,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]