[
  {
    "molid": "mol16377",
    "smiles": "O=S(=O)(Nc1cc2c(c3ccccc13)OC1(N3CCOCC3)CCCCC21)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S(=O)(Nc1cc2c(c3ccccc13)O[C@@]1(N3CCOCC3)CCCC[C@@H]21)c1ccccc1",
        "std_free_energy": -6.177448272705078,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=S(=O)(Nc1cc2c(c3ccccc13)O[C@@]1([NH+]3CCOCC3)CCCC[C@@H]21)c1ccccc1",
        "std_free_energy": -4.373915195465088,
        "relative_population": 0.9949218840482561
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.56,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]