[
  {
    "molid": "mol3639",
    "smiles": "CN(C)CCN(c1ccccn1)c1ccc(Br)s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCN(c1ccccn1)c1ccc(Br)s1",
        "std_free_energy": -4.122169494628906,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)CCN(c1ccccn1)c1ccc(Br)s1",
        "std_free_energy": -8.592247009277344,
        "relative_population": 0.9241631377158557
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.63,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]