[
  {
    "molid": "mol18208",
    "smiles": "NC(=O)CN1CCN([C@@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=O)CN1CCN([C@@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1",
        "std_free_energy": -6.512250900268555,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=O)C[NH+]1CCN([C@@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1",
        "std_free_energy": -7.079317092895508,
        "relative_population": 0.30425764178399284
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC(=O)CN1CC[NH+]([C@@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1",
        "std_free_energy": -7.906421661376953,
        "relative_population": 0.6957423582160072
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]