[
  {
    "molid": "mol31042",
    "smiles": "O=S1(=O)OC2(c3ccccc31)c1cc(Br)c(O)c(O)c1Oc1c2cc(Br)c(O)c1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S1(=O)OC2(c3ccccc31)c1cc(Br)c(O)c(O)c1Oc1c2cc(Br)c(O)c1O",
        "std_free_energy": -2.4115664958953857,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=S1(=O)OC2(c3ccccc31)c1cc(Br)c(O)c([O-])c1Oc1c2cc(Br)c([O-])c1O",
        "std_free_energy": 1.643176555633545,
        "relative_population": 0.17027081116741166
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        "id": "-2_2",
        "charge": -2,
        "smiles": "O=S1(=O)OC2(c3ccccc31)c1cc(Br)c([O-])c(O)c1Oc1c2cc(Br)c([O-])c1O",
        "std_free_energy": 0.3237079977989197,
        "relative_population": 0.637056745653106
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      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=S1(=O)OC2(c3ccccc31)c1cc(Br)c(O)c([O-])c1Oc1c2cc(Br)c(O)c1[O-]",
        "std_free_energy": 2.5755274295806885,
        "relative_population": 0.06702323179381502
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        "id": "-2_4",
        "charge": -2,
        "smiles": "O=S1(=O)OC2(c3ccccc31)c1cc(Br)c([O-])c([O-])c1Oc1c2cc(Br)c(O)c1O",
        "std_free_energy": 1.9470727443695068,
        "relative_population": 0.1256492113856673
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      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "O=S1(=O)OC2(c3ccccc31)c1cc(Br)c([O-])c([O-])c1Oc1c2cc(Br)c([O-])c1[O-]",
        "std_free_energy": 4.255703926086426,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=S1(=O)OC2(c3ccccc31)c1cc(Br)c([O-])c([O-])c1Oc1c2cc(Br)c([O-])c1O",
        "std_free_energy": 3.3667213916778564,
        "relative_population": 0.42412353770067246
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      {
        "id": "-3_2",
        "charge": -3,
        "smiles": "O=S1(=O)OC2(c3ccccc31)c1cc(Br)c([O-])c([O-])c1Oc1c2cc(Br)c(O)c1[O-]",
        "std_free_energy": 3.0608530044555664,
        "relative_population": 0.5758764622993274
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      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S1(=O)OC2(c3ccccc31)c1cc(Br)c(O)c([O-])c1Oc1c2cc(Br)c(O)c1O",
        "std_free_energy": -3.026481866836548,
        "relative_population": 0.25906325446021367
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=S1(=O)OC2(c3ccccc31)c1cc(Br)c([O-])c(O)c1Oc1c2cc(Br)c(O)c1O",
        "std_free_energy": -4.077324867248535,
        "relative_population": 0.7409367455397863
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.39,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.06,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 11.31,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]