[
  {
    "molid": "mol16194",
    "smiles": "CC(C)N(Cc1cnc[nH]1)c1ccc(Cl)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)[NH+](Cc1cnc[nH]1)c1ccc(Cl)cc1",
        "std_free_energy": -4.516104221343994,
        "relative_population": 0.1122954768718507
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)N(Cc1c[nH+]c[nH]1)c1ccc(Cl)cc1",
        "std_free_energy": -6.583609580993652,
        "relative_population": 0.8877045231281493
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC(C)[NH+](Cc1c[nH+]c[nH]1)c1ccc(Cl)cc1",
        "std_free_energy": 2.7385313510894775,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]