[
  {
    "molid": "mol29793",
    "smiles": "CN1CCC(CN2c3ccccc3Sc3ccccc32)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CC[C@H](CN2c3ccccc3Sc3ccccc32)C1",
        "std_free_energy": -2.5268757343292236,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1CC[C@H](C[NH+]2c3ccccc3Sc3ccccc32)C1",
        "std_free_energy": -6.241130828857422,
        "relative_population": 0.06750861902816248
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+]1CC[C@H](CN2c3ccccc3Sc3ccccc32)C1",
        "std_free_energy": -8.866735458374023,
        "relative_population": 0.9324913809718375
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]