[
  {
    "molid": "mol31982",
    "smiles": "Cc1cc(C)cc(CCOCCS(=O)(=O)NCCNCCc2ccc(O)c3nc(O)sc23)c1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cc1cc(C)cc(CCOCCS(=O)(=O)NCC[NH2+]CCc2ccc([O-])c3nc(O)sc23)c1",
        "std_free_energy": -4.047860622406006,
        "relative_population": 0.3217686643591543
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "Cc1cc(C)cc(CCOCCS(=O)(=O)NCCNCCc2ccc(O)c3nc(O)sc23)c1",
        "std_free_energy": -3.0573043823242188,
        "relative_population": 0.11949524904053431
      },
      {
        "id": "0_7",
        "charge": 0,
        "smiles": "Cc1cc(C)cc(CCOCCS(=O)(=O)NCC[NH2+]CCc2ccc(O)c3nc([O-])sc23)c1",
        "std_free_energy": -4.599247455596924,
        "relative_population": 0.5584804910207566
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(C)cc(CCOCCS(=O)(=O)NCC[NH2+]CCc2ccc(O)c3nc(O)sc23)c1",
        "std_free_energy": -6.099152565002441,
        "relative_population": 0.9187008794279344
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc(C)cc(CCOCCS(=O)(=O)NCCNCCc2ccc(O)c3[nH+]c(O)sc23)c1",
        "std_free_energy": -3.5166213512420654,
        "relative_population": 0.0694376599403904
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]