[
  {
    "molid": "mol38190",
    "smiles": "CNCC(Br)C(F)(F)F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNC[C@H](Br)C(F)(F)F",
        "std_free_energy": -4.809854984283447,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]C[C@H](Br)C(F)(F)F",
        "std_free_energy": -6.671773433685303,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.10000038146973,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]