[
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    "molid": "mol36003",
    "smiles": "O=C(O)CC(C(=O)O)N(CCN(C(=S)S)C(CC(=O)O)C(=O)O)C(=S)S",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)C[C@@H](C(=O)O)N(CCN(C(=S)S)[C@@H](CC(=O)O)C(=O)O)C(=S)S",
        "std_free_energy": 2.4063680171966553,
        "relative_population": 0.9992733301181358
      },
      {
        "id": "-1_14",
        "charge": -1,
        "smiles": "O=C(O)C[C@@H](C(=O)[O-])N(CCN(C(=S)S)[C@@H](CC(=O)O)C(=O)O)C(=S)S",
        "std_free_energy": -4.215627670288086,
        "relative_population": 0.4417281629150853
      },
      {
        "id": "-1_15",
        "charge": -1,
        "smiles": "O=C([O-])C[C@@H](C(=O)O)N(CCN(C(=S)S)[C@@H](CC(=O)O)C(=O)O)C(=S)S",
        "std_free_energy": -4.361392974853516,
        "relative_population": 0.5110461919960909
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.94000005722046,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]