[
  {
    "molid": "mol9466",
    "smiles": "O=S(=O)(O)CCOCC(S)CS",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=S(=O)([O-])CCOC[C@H]([S-])C[S-]",
        "std_free_energy": -1.0735125541687012,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=S(=O)([O-])CCOC[C@H](S)CS",
        "std_free_energy": -10.009754180908203,
        "relative_population": 0.9998504765114068
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=S(=O)([O-])CCOC[C@H](S)C[S-]",
        "std_free_energy": -2.0322415828704834,
        "relative_population": 0.4170492628877542
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=S(=O)([O-])CCOC[C@H]([S-])CS",
        "std_free_energy": -2.3665990829467773,
        "relative_population": 0.5826355436421867
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.82,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.91,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.48,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.35,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.85999965667725,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]