[
  {
    "molid": "mol16329",
    "smiles": "CCN(C(=O)Cc1ccc(OC)cc1)[C@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(C(=O)Cc1ccc(OC)cc1)[C@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC1)c1ccccc1",
        "std_free_energy": -3.5294132232666016,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(C(=O)Cc1ccc(OC)cc1)[C@H]1C[C@H]2CC[C@@H](C1)[NH+]2CC[C@H](NC(=O)C1CCC1)c1ccccc1",
        "std_free_energy": -8.552694320678711,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]