[
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    "molid": "mol20390",
    "smiles": "NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-]",
        "std_free_energy": -13.661857604980469,
        "relative_population": 0.9838594557439899
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        "id": "1_2",
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        "id": "1_4",
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        "smiles": "[NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)[O-]",
        "std_free_energy": -7.16494083404541,
        "relative_population": 0.26760983820277406
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        "id": "2_1",
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        "smiles": "[NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O",
        "std_free_energy": 2.976203680038452,
        "relative_population": 1.0
      },
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        "id": "3_7",
        "charge": 3,
        "smiles": "[NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)O)C(=[OH+])N1CCC[C@H]1C(=O)O",
        "std_free_energy": 13.729671478271484,
        "relative_population": 0.9865200873621625
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      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-]",
        "std_free_energy": -3.896738290786743,
        "relative_population": 1.0
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "[NH3+]CCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-]",
        "std_free_energy": -13.04035472869873,
        "relative_population": 0.9506790089938532
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    ],
    "macro_pka_values": [
      {
        "pka_value": 7.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.16,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 3.13,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 0.06,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.39999997615814,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 11.12,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      }
    ]
  }
]