[
  {
    "molid": "mol4372",
    "smiles": "O=S(=O)(O)c1cc(Br)c(O)c2ncccc12",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=S(=O)([O-])c1cc(Br)c(O)c2[nH+]cccc12",
        "std_free_energy": 2.1576480865478516,
        "relative_population": 0.1272906695780053
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=S(=O)(O)c1cc(Br)c(O)c2ncccc12",
        "std_free_energy": 0.23708955943584442,
        "relative_population": 0.868729444191413
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S(=O)([O-])c1cc(Br)c(O)c2ncccc12",
        "std_free_energy": -7.391090393066406,
        "relative_population": 0.9278035066710432
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=S(=O)([O-])c1cc(Br)c([O-])c2ncccc12",
        "std_free_energy": -5.524407386779785,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.51,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.22,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.7,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.93,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]