[
  {
    "molid": "mol29824",
    "smiles": "O/N=C/c1c(O)c(Br)cc2oc3c(c12)CCCC3",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O/N=C/c1c(O)c(Br)cc2oc3c(c12)CCCC3",
        "std_free_energy": -5.047856330871582,
        "relative_population": 0.999753917414921
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]/N=C/c1c(O)c(Br)cc2oc3c(c12)CCCC3",
        "std_free_energy": -0.7945979237556458,
        "relative_population": 0.053300571069506746
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[O-]c1c(Br)cc2oc3c(c2c1/C=N/O)CCCC3",
        "std_free_energy": -3.6716325283050537,
        "relative_population": 0.9466994289304933
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[O-]/N=C/c1c([O-])c(Br)cc2oc3c(c12)CCCC3",
        "std_free_energy": 8.238600730895996,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.33,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 11.46,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]