[
  {
    "molid": "mol38348",
    "smiles": "Cc1cc(OCCN(C)C)c(C(C)C)cc1OS(=O)(=O)CC12CCC(CC1=O)C2(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(OCCN(C)C)c(C(C)C)cc1OS(=O)(=O)C[C@@]12CC[C@@H](CC1=O)C2(C)C",
        "std_free_energy": -3.3371453285217285,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(OCC[NH+](C)C)c(C(C)C)cc1OS(=O)(=O)C[C@@]12CC[C@@H](CC1=O)C2(C)C",
        "std_free_energy": -7.2461042404174805,
        "relative_population": 0.9929707462191971
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.4399995803833,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]