[
  {
    "molid": "mol20648",
    "smiles": "CC(=O)Nc1ccc2nc(N(C)CCO)ccc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)Nc1ccc2nc(N(C)CCO)ccc2c1",
        "std_free_energy": -6.452020168304443,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)Nc1ccc2nc([NH+](C)CCO)ccc2c1",
        "std_free_energy": -4.10839319229126,
        "relative_population": 0.2834232254418938
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)Nc1ccc2[nH+]c(N(C)CCO)ccc2c1",
        "std_free_energy": -5.035937309265137,
        "relative_population": 0.7165767745581062
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.91,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]