[
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    "molid": "mol36168",
    "smiles": "O=C(O)CN1CCN(CC(=O)O)Cc2cccc(n2)CN(CC(=O)O)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])C[NH+]1CC[NH+](CC(=O)[O-])Cc2cccc(n2)C[NH+](CC(=O)[O-])CC1",
        "std_free_energy": -12.9661865234375,
        "relative_population": 0.9063020121457935
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      {
        "id": "0_18",
        "charge": 0,
        "smiles": "O=C([O-])C[NH+]1CCN(CC(=O)O)CC[NH+](CC(=O)[O-])Cc2cccc(n2)C1",
        "std_free_energy": -10.169612884521484,
        "relative_population": 0.055301440572165746
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O=C([O-])C[NH+]1CC[NH+](CC(=O)[O-])Cc2cccc(n2)C[NH+](CC(=O)O)CC1",
        "std_free_energy": -5.211023330688477,
        "relative_population": 0.3970427801663837
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      {
        "id": "1_11",
        "charge": 1,
        "smiles": "O=C([O-])C[NH+]1CC[NH+](CC(=O)O)CC[NH+](CC(=O)[O-])Cc2cccc(n2)C1",
        "std_free_energy": -4.801093101501465,
        "relative_population": 0.26351592545121594
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      {
        "id": "1_12",
        "charge": 1,
        "smiles": "O=C([O-])C[NH+]1CC[NH+](CC(=O)[O-])Cc2cccc([nH+]2)C[NH+](CC(=O)[O-])CC1",
        "std_free_energy": -4.720553874969482,
        "relative_population": 0.24312472366317456
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    ],
    "macro_pka_values": [
      {
        "pka_value": 4.40000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]