[
  {
    "molid": "mol8859",
    "smiles": "COc1ccccc1N(C)N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccccc1N(C)N",
        "std_free_energy": -4.7607951164245605,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccccc1[NH+](C)N",
        "std_free_energy": -3.0123510360717773,
        "relative_population": 0.5290369527454845
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccccc1N(C)[NH3+]",
        "std_free_energy": -2.8960723876953125,
        "relative_population": 0.47096304725451543
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.42,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.42000007629395,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]