[
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    "molid": "mol37464",
    "smiles": "CC(C)[C@H](NCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)[C@H]([NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[O-]",
        "std_free_energy": -10.42490291595459,
        "relative_population": 0.9992256276149722
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(C)[C@H](NCC(=O)[C@@H]([OH2+])[C@H](O)[C@H](O)CO)C(=O)O",
        "std_free_energy": 1.1937345266342163,
        "relative_population": 0.12240442186943973
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CC(C)[C@H]([NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O",
        "std_free_energy": -0.42497479915618896,
        "relative_population": 0.6177228052246018
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "CC(C)[C@H](NCC(=O)[C@@H](O)[C@H](O)[C@H]([OH2+])CO)C(=O)O",
        "std_free_energy": 1.4098994731903076,
        "relative_population": 0.09860929720012664
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      {
        "id": "1_7",
        "charge": 1,
        "smiles": "CC(C)[C@H](NCC(=O)[C@@H](O)[C@H]([OH2+])[C@H](O)CO)C(=O)O",
        "std_free_energy": 1.5740418434143066,
        "relative_population": 0.0836819396172071
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.66000008583069,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]