[
  {
    "molid": "mol20696",
    "smiles": "CN(Cc1ccccc1)C1CCN(CC(F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(Cc1ccccc1)C1CCN(C[C@H](F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1",
        "std_free_energy": -3.5157699584960938,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(Cc1ccccc1)C1CC[NH+](C[C@H](F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1",
        "std_free_energy": -7.945143699645996,
        "relative_population": 0.22662996763563298
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](Cc1ccccc1)C1CCN(C[C@H](F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1",
        "std_free_energy": -9.102944374084473,
        "relative_population": 0.7213462540034343
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(Cc1ccccc1)C1CCN(C[C@H](F)Cc2c[nH]c3ccc(-n4cn[nH+]c4)cc23)CC1",
        "std_free_energy": -6.4735260009765625,
        "relative_population": 0.05202377836093266
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]