[
  {
    "molid": "mol6129",
    "smiles": "CC(C)NCC(O)c1ccc(Br)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)NC[C@@H](O)c1ccc(Br)cc1",
        "std_free_energy": -2.799602746963501,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)[NH2+]C[C@@H](O)c1ccc(Br)cc1",
        "std_free_energy": -9.415450096130371,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.26,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]