[
  {
    "molid": "mol20699",
    "smiles": "CN(Cc1ccccc1C(F)(F)F)[C@H]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@H]1F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(Cc1ccccc1C(F)(F)F)[C@H]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@H]1F",
        "std_free_energy": -6.155642986297607,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](Cc1ccccc1C(F)(F)F)[C@H]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@H]1F",
        "std_free_energy": -7.615504264831543,
        "relative_population": 0.36085360052955395
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(Cc1ccccc1C(F)(F)F)[C@H]1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@H]1F",
        "std_free_energy": -8.175594329833984,
        "relative_population": 0.6317933749894019
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]