[
  {
    "molid": "mol20371",
    "smiles": "CCS(=O)(=O)CCN1CCC(CC(=O)NO)(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCS(=O)(=O)CCN1CCC(CC(=O)NO)(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1",
        "std_free_energy": -5.85911750793457,
        "relative_population": 0.9750311943275672
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCS(=O)(=O)CC[NH+]1CCC(CC(=O)NO)(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1",
        "std_free_energy": -6.62196159362793,
        "relative_population": 0.9732962471804915
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.06,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]