[
  {
    "molid": "mol20870",
    "smiles": "CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)[O-]",
        "std_free_energy": -8.147354125976562,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CCOc1cc(CC(=O)[N-][C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)[O-]",
        "std_free_energy": 7.993317127227783,
        "relative_population": 0.8823234657990832
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "CCOc1cc([CH-]C(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)[O-]",
        "std_free_energy": 10.182820320129395,
        "relative_population": 0.09879584380725857
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 14.79,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]