[
  {
    "molid": "mol29735",
    "smiles": "CN(C)CC/C=C1/c2ccccc2COc2ccccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CC/C=C1/c2ccccc2COc2ccccc21",
        "std_free_energy": -2.139892339706421,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)CC/C=C1/c2ccccc2COc2ccccc21",
        "std_free_energy": -8.819158554077148,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]