[
  {
    "molid": "mol16957",
    "smiles": "CCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOC1)CC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN([C@H]1CCOC1)CC2",
        "std_free_energy": -6.311181545257568,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)C[NH+]([C@H]1CCOC1)CC2",
        "std_free_energy": -5.6672844886779785,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]