[
  {
    "molid": "mol13895",
    "smiles": "CC(C)(C)CC(=O)n1cnc(Br)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)CC(=O)n1cnc(Br)c1",
        "std_free_energy": -6.170808792114258,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)(C)CC(=O)n1c[nH+]c(Br)c1",
        "std_free_energy": 0.007243335247039795,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]