[
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    "molid": "mol34442",
    "smiles": "O=C(O)CCN(CN(CCC(=O)O)[N+](=O)[O-])[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])CC[NH+](C[NH+](CCC(=O)[O-])[N+](=O)[O-])[N+](=O)[O-]",
        "std_free_energy": -6.048211574554443,
        "relative_population": 0.910734882646936
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C([O-])CC[NH+](CN(CCC(=O)O)[N+](=O)[O-])[N+](=O)[O-]",
        "std_free_energy": -3.384801149368286,
        "relative_population": 0.06348739687364396
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      {
        "id": "-1_1",
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        "smiles": "O=C([O-])CCN(C[NH+](CCC(=O)[O-])[N+](=O)[O-])[N+](=O)[O-]",
        "std_free_energy": -9.683440208435059,
        "relative_population": 0.786049688235529
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      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])CCN(CN(CCC(=O)O)[N+](=O)[O-])[N+](=O)[O-]",
        "std_free_energy": -8.382164001464844,
        "relative_population": 0.21395031176447105
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    ],
    "macro_pka_values": [
      {
        "pka_value": 4.90000009536743,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]