[
  {
    "molid": "mol13393",
    "smiles": "Cn1c(CBr)nc2c(O)ccc(O)c21",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cn1c(CBr)nc2c(O)ccc(O)c21",
        "std_free_energy": -6.329546928405762,
        "relative_population": 0.997613905559314
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c(CBr)[nH+]c2c(O)ccc(O)c21",
        "std_free_energy": -0.3902069330215454,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.99,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.99000000953674,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]