[
  {
    "molid": "mol37765",
    "smiles": "CN(C)CCN(Cc1ccc(Br)s1)c1ccccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCN(Cc1ccc(Br)s1)c1ccccn1",
        "std_free_energy": -4.115547180175781,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)CCN(Cc1ccc(Br)s1)c1ccccn1",
        "std_free_energy": -8.253207206726074,
        "relative_population": 0.8378124863983452
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CCN(Cc1ccc(Br)s1)c1cccc[nH+]1",
        "std_free_energy": -5.719141006469727,
        "relative_population": 0.06646849738856771
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)CC[NH+](Cc1ccc(Br)s1)c1ccccn1",
        "std_free_energy": -6.083829879760742,
        "relative_population": 0.09571901621308714
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.63000011444092,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]