[
  {
    "molid": "mol7148",
    "smiles": "CC(C)(C)Nc1ncc(Br)cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)Nc1ncc(Br)cn1",
        "std_free_energy": -7.417262077331543,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)(C)Nc1ncc(Br)c[nH+]1",
        "std_free_energy": 2.1304643154144287,
        "relative_population": 0.2110766701663916
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)(C)[NH2+]c1ncc(Br)cn1",
        "std_free_energy": 0.8120166063308716,
        "relative_population": 0.7889233298336084
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]