[
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    "molid": "mol35278",
    "smiles": "N#CC(CC(=O)NN)(CC(=O)NN)C(C#N)(CC(=O)NN)CC(=O)NN",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N#CC(CC(=O)NN)(CC(=O)NN)C(C#N)(CC(=O)NN)CC(=[OH+])NN",
        "std_free_energy": 4.709406852722168,
        "relative_population": 0.053387595400063215
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "N#CC(CC(=O)NN)(CC(=O)NN)C(C#N)(CC(=O)NN)CC(=O)N[NH3+]",
        "std_free_energy": 1.8722273111343384,
        "relative_population": 0.911195947499108
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      {
        "id": "2_7",
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        "smiles": "N#CC(CC(=O)NN)(CC(=O)NN)C(C#N)(CC(=O)N[NH3+])CC(=O)N[NH3+]",
        "std_free_energy": 9.662704467773438,
        "relative_population": 0.33926895531392437
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      {
        "id": "2_9",
        "charge": 2,
        "smiles": "N#CC(CC(=O)NN)(CC(=O)N[NH3+])C(C#N)(CC(=O)NN)CC(=O)N[NH3+]",
        "std_free_energy": 9.373080253601074,
        "relative_population": 0.4532380052902709
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    ],
    "macro_pka_values": [
      {
        "pka_value": 2.78999996185303,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]