[
  {
    "molid": "mol17526",
    "smiles": "CC(CN1CCN(CCOCCO)CC1)CN1c2ccccc2Sc2ccccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H](CN1CCN(CCOCCO)CC1)CN1c2ccccc2Sc2ccccc21",
        "std_free_energy": -5.617648124694824,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@@H](CN1CC[NH+](CCOCCO)CC1)CN1c2ccccc2Sc2ccccc21",
        "std_free_energy": -7.8582329750061035,
        "relative_population": 0.33662733980213705
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[C@H](CN1c2ccccc2Sc2ccccc21)C[NH+]1CCN(CCOCCO)CC1",
        "std_free_energy": -8.524848937988281,
        "relative_population": 0.6556272853205063
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]