[
  {
    "molid": "mol17422",
    "smiles": "O=S(=O)(CCOCCc1ccccc1)NCCNCCc1ccc(O)c2nc(O)sc12",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "O=S(=O)(CCOCCc1ccccc1)NCC[NH2+]CCc1ccc([O-])c2nc(O)sc12",
        "std_free_energy": -4.103246688842773,
        "relative_population": 0.2578364897673394
      },
      {
        "id": "0_6",
        "charge": 0,
        "smiles": "O=S(=O)(CCOCCc1ccccc1)NCC[NH2+]CCc1ccc(O)c2nc([O-])sc12",
        "std_free_energy": -5.046079635620117,
        "relative_population": 0.6619291792280052
      },
      {
        "id": "0_7",
        "charge": 0,
        "smiles": "O=S(=O)(CCOCCc1ccccc1)NCCNCCc1ccc(O)c2nc(O)sc12",
        "std_free_energy": -2.918160915374756,
        "relative_population": 0.0788257602329261
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O=S(=O)(CCOCCc1ccccc1)NCC[NH2+]CCc1ccc(O)c2nc(O)sc12",
        "std_free_energy": -5.845378875732422,
        "relative_population": 0.9554094053985175
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=S(=O)(CCOCCc1ccccc1)NCCNCCc1ccc([O-])c2nc(O)sc12",
        "std_free_energy": 0.22616766393184662,
        "relative_population": 0.22324872950606475
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "O=S(=O)(CCOCCc1ccccc1)NCCNCCc1ccc(O)c2nc([O-])sc12",
        "std_free_energy": -0.9984402656555176,
        "relative_population": 0.759677847407414
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.58,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]