[
  {
    "molid": "mol34872",
    "smiles": "COc1cccnc1C(=O)Nc1c(C)cccc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccnc1C(=O)Nc1c(C)cccc1C",
        "std_free_energy": -7.229328155517578,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccnc1C(=[OH+])Nc1c(C)cccc1C",
        "std_free_energy": 3.866023540496826,
        "relative_population": 0.19498287405960224
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc[nH+]c1C(=O)Nc1c(C)cccc1C",
        "std_free_energy": 2.4480717182159424,
        "relative_population": 0.8050171259403978
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.54999995231628,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]