[
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    "molid": "mol354",
    "smiles": "C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\\O)c3csc(N)n3)[C@H]2SC1",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "C=CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\\O)c3csc([NH3+])n3)[C@H]2SC1",
        "std_free_energy": -4.0290141105651855,
        "relative_population": 0.7313499537428433
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      {
        "id": "0_5",
        "charge": 0,
        "smiles": "C=CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\\O)c3csc(N)[nH+]3)[C@H]2SC1",
        "std_free_energy": -1.684202790260315,
        "relative_population": 0.07011107413271411
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      {
        "id": "0_7",
        "charge": 0,
        "smiles": "C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\\O)c3csc(N)n3)[C@H]2SC1",
        "std_free_energy": -2.683537006378174,
        "relative_population": 0.19045481482206833
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      {
        "id": "-1_2",
        "charge": -1,
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        "std_free_energy": -10.65029239654541,
        "relative_population": 0.9986374161193379
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    ],
    "macro_pka_values": [
      {
        "pka_value": 3.35,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]