[
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    "molid": "mol11992",
    "smiles": "O=C(O)CN(CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)O",
    "microspecies": [
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        "id": "0_2",
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        "id": "0_3",
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        "smiles": "O=C([O-])C[NH+](CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)O",
        "std_free_energy": -2.173952102661133,
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        "id": "0_4",
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        "smiles": "O=C([O-])CN(CCCOCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O",
        "std_free_energy": -1.8031569719314575,
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        "id": "0_5",
        "charge": 0,
        "smiles": "O=C([O-])C[NH+](CCCOCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O",
        "std_free_energy": -2.698803424835205,
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        "id": "1_2",
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        "smiles": "O=C([O-])C[NH+](CCCOCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O",
        "std_free_energy": 0.27688518166542053,
        "relative_population": 0.9949403585851809
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        "id": "2_1",
        "charge": 2,
        "smiles": "O=C(O)C[NH+](CCCOCCC[NH+](CC(=O)O)CC(=O)O)CC(=O)O",
        "std_free_energy": 11.435977935791016,
        "relative_population": 1.0
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      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C([O-])C[NH+](CCCOCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]",
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        "relative_population": 0.998577987605137
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        "id": "-3_2",
        "charge": -3,
        "smiles": "O=C([O-])CN(CCCOCCC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]",
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        "relative_population": 0.9996044792956102
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        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C([O-])C[NH+](CCCOCCCN(CC(=O)O)CC(=O)O)CC(=O)[O-]",
        "std_free_energy": -4.857344150543213,
        "relative_population": 0.09128835617701637
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        "id": "-1_4",
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        "smiles": "O=C([O-])CN(CCCOCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)O",
        "std_free_energy": -4.616199970245361,
        "relative_population": 0.07172784780043143
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        "id": "-1_5",
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        "smiles": "O=C([O-])C[NH+](CCCOCCC[NH+](CC(=O)[O-])CC(=O)O)CC(=O)[O-]",
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        "relative_population": 0.7779349086021559
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    ],
    "macro_pka_values": [
      {
        "pka_value": 2.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.67,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.17,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.64,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.14,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.1,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.7,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.74,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.09999990463257,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]