[
  {
    "molid": "mol16328",
    "smiles": "COc1ccc(CC(=O)NC2CCN(CC[C@H](NC(=O)C3CCC3)c3ccccc3)CC2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(CC(=O)NC2CCN(CC[C@H](NC(=O)C3CCC3)c3ccccc3)CC2)cc1",
        "std_free_energy": -4.02888298034668,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(CC(=O)NC2CC[NH+](CC[C@H](NC(=O)C3CCC3)c3ccccc3)CC2)cc1",
        "std_free_energy": -8.5816011428833,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]