[
  {
    "molid": "mol20845",
    "smiles": "COc1ccc(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)c(C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)c(C)n1",
        "std_free_energy": -7.147802829742432,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(Nc2[nH+]c(Cl)cn([C@H](C)C3CC3)c2=O)c(C)n1",
        "std_free_energy": 2.01591420173645,
        "relative_population": 0.2840960933424533
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)c(C)[nH+]1",
        "std_free_energy": 2.124680280685425,
        "relative_population": 0.25481720853069945
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc([NH2+]c2nc(Cl)cn([C@H](C)C3CC3)c2=O)c(C)n1",
        "std_free_energy": 1.531640648841858,
        "relative_population": 0.4610866981268473
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]