[
  {
    "molid": "mol31963",
    "smiles": "O=S(=O)(CCCOCCc1ccc(NS(=O)(=O)c2ccccc2)cc1)CCNCCc1ccc(O)c2nc(O)sc12",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=S(=O)(CCCOCCc1ccc(NS(=O)(=O)c2ccccc2)cc1)CC[NH2+]CCc1ccc([O-])c2nc(O)sc12",
        "std_free_energy": -2.7557661533355713,
        "relative_population": 0.11992863744261485
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "O=S(=O)(CCCOCCc1ccc(NS(=O)(=O)c2ccccc2)cc1)CCNCCc1ccc(O)c2nc(O)sc12",
        "std_free_energy": -3.307326316833496,
        "relative_population": 0.20819123188824273
      },
      {
        "id": "0_7",
        "charge": 0,
        "smiles": "O=S(=O)(CCCOCCc1ccc(NS(=O)(=O)c2ccccc2)cc1)CC[NH2+]CCc1ccc(O)c2nc([O-])sc12",
        "std_free_energy": -4.478875637054443,
        "relative_population": 0.6718306915128772
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=S(=O)(CCCOCCc1ccc([N-]S(=O)(=O)c2ccccc2)cc1)CCNCCc1ccc(O)c2nc(O)sc12",
        "std_free_energy": 0.028464287519454956,
        "relative_population": 0.10387475750811816
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=S(=O)(CCCOCCc1ccc(NS(=O)(=O)c2ccccc2)cc1)CCNCCc1ccc(O)c2nc([O-])sc12",
        "std_free_energy": -1.9860048294067383,
        "relative_population": 0.778722717391312
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "O=S(=O)(CCCOCCc1ccc(NS(=O)(=O)c2ccccc2)cc1)CCNCCc1ccc([O-])c2nc(O)sc12",
        "std_free_energy": -0.06787484139204025,
        "relative_population": 0.11437986378936135
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]