[
  {
    "molid": "mol20697",
    "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": -6.013772964477539,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(Cc1ccccc1C(F)(F)F)[C@H]1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@@H]1F",
        "std_free_energy": -8.159416198730469,
        "relative_population": 0.6502922549859683
      },
      {
        "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": -7.502281665802002,
        "relative_population": 0.33706889712571986
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]