[
  {
    "molid": "mol32225",
    "smiles": "COc1ccc(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)c(C(F)(F)F)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)c(C(F)(F)F)n1",
        "std_free_energy": -6.263946533203125,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(Nc2[nH+]c(Cl)cn([C@H](C)C3CC3)c2=O)c(C(F)(F)F)n1",
        "std_free_energy": 7.340502738952637,
        "relative_population": 0.1787242727219218
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)c(C(F)(F)F)[nH+]1",
        "std_free_energy": 8.029921531677246,
        "relative_population": 0.08969593494171843
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc([NH2+]c2nc(Cl)cn([C@H](C)C3CC3)c2=O)c(C(F)(F)F)n1",
        "std_free_energy": 5.966304779052734,
        "relative_population": 0.7063015015049794
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]