[
  {
    "molid": "mol18985",
    "smiles": "CCC(=O)OC1(c2ccccc2)C2CN(C)CC1CN(C)C2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC(=O)O[C@]1(c2ccccc2)[C@H]2CN(C)C[C@@H]1CN(C)C2",
        "std_free_energy": -2.57993221282959,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC(=O)O[C@@]1(c2ccccc2)[C@@H]2CN(C)C[C@H]1C[NH+](C)C2",
        "std_free_energy": -7.7639384269714355,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.03,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]