[
  {
    "molid": "mol17524",
    "smiles": "CN1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1",
        "std_free_energy": -4.9146270751953125,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN1CC[NH+](CCCN2c3ccccc3Sc3ccccc32)CC1",
        "std_free_energy": -8.067413330078125,
        "relative_population": 0.4257070815298341
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH+]1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1",
        "std_free_energy": -8.329239845275879,
        "relative_population": 0.5531216852178636
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]