[
  {
    "molid": "mol16300",
    "smiles": "CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCCc2ccc(CC(C)(C)C)cc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@H]1CCCc2ccc(CC(C)(C)C)cc21",
        "std_free_energy": -3.976778984069824,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+][C@H]1CCCc2ccc(CC(C)(C)C)cc21",
        "std_free_energy": -8.59929084777832,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]