[
  {
    "molid": "mol15620",
    "smiles": "COc1ccc(S(=O)(=O)CCN2CCCCC2)c(OC)c1OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(S(=O)(=O)CCN2CCCCC2)c(OC)c1OC",
        "std_free_energy": -4.74357795715332,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(S(=O)(=O)CC[NH+]2CCCCC2)c(OC)c1OC",
        "std_free_energy": -6.392111778259277,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.24,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.2399998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]