[
  {
    "molid": "mol160",
    "smiles": "CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC",
        "std_free_energy": -3.260366678237915,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+]1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1OC",
        "std_free_energy": -8.605159759521484,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]