[
  {
    "molid": "mol20400",
    "smiles": "CCOc1cc(CN2CCC(Nc3nc4cc(S(=O)(=O)CC)ccc4o3)CC2)ccc1OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOc1cc(CN2CCC(Nc3nc4cc(S(=O)(=O)CC)ccc4o3)CC2)ccc1OC",
        "std_free_energy": -3.7195258140563965,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOc1cc(C[NH+]2CCC(Nc3nc4cc(S(=O)(=O)CC)ccc4o3)CC2)ccc1OC",
        "std_free_energy": -8.51232624053955,
        "relative_population": 0.9266122612120485
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCOc1cc(CN2CCC([NH2+]c3nc4cc(S(=O)(=O)CC)ccc4o3)CC2)ccc1OC",
        "std_free_energy": -5.596306324005127,
        "relative_population": 0.05017491942673884
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]