[
  {
    "molid": "mol21224",
    "smiles": "COc1cc(N)c(Cl)cc1C(=O)NC1CCN2C(C)CCCC2C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN2[C@@H](CCC[C@@H]2C)C1",
        "std_free_energy": -2.7873387336730957,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CC[NH+]2[C@@H](CCC[C@@H]2C)C1",
        "std_free_energy": -9.898908615112305,
        "relative_population": 0.9506678882011038
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]