[
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    "molid": "mol36648",
    "smiles": "COCC(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1",
    "microspecies": [
      {
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        "charge": 0,
        "smiles": "COC[C@H](O)C[NH+]1CC[NH+](CC(=O)[O-])CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1",
        "std_free_energy": -12.835522651672363,
        "relative_population": 0.18915858336930316
      },
      {
        "id": "0_11",
        "charge": 0,
        "smiles": "COC[C@H](O)CN1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1",
        "std_free_energy": -13.453404426574707,
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      {
        "id": "0_21",
        "charge": 0,
        "smiles": "COC[C@H](O)C[NH+]1CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1",
        "std_free_energy": -13.682735443115234,
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      {
        "id": "1_20",
        "charge": 1,
        "smiles": "COC[C@H](O)C[NH+]1CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1",
        "std_free_energy": -11.85204029083252,
        "relative_population": 0.9875682917929139
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    ],
    "macro_pka_values": [
      {
        "pka_value": 4.23000001907349,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]