[
  {
    "molid": "mol21611",
    "smiles": "COc1ccc2ccc(S(=O)(=O)NC3CCN(Cc4ccc5ccc(N)nc5c4)C3=O)cc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2ccc(S(=O)(=O)N[C@@H]3CCN(Cc4ccc5ccc(N)nc5c4)C3=O)cc2c1",
        "std_free_energy": -6.335453033447266,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2ccc(S(=O)(=O)N[C@@H]3CCN(Cc4ccc5ccc([NH3+])nc5c4)C3=O)cc2c1",
        "std_free_energy": -2.5769572257995605,
        "relative_population": 0.2699592977600106
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2ccc(S(=O)(=O)N[C@@H]3CCN(Cc4ccc5ccc(N)[nH+]c5c4)C3=O)cc2c1",
        "std_free_energy": -3.4615976810455322,
        "relative_population": 0.6538720262831712
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc2ccc(S(=O)(=O)[NH2+][C@@H]3CCN(Cc4ccc5ccc(N)nc5c4)C3=O)cc2c1",
        "std_free_energy": -1.3116363286972046,
        "relative_population": 0.07616867595681819
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]