[
  {
    "molid": "mol8520",
    "smiles": "NCC[C@H](N)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N[C@@H](CC[NH3+])C(=O)[O-]",
        "std_free_energy": -11.025611877441406,
        "relative_population": 0.7508666386452446
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "NCC[C@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -9.922346115112305,
        "relative_population": 0.24912687262103228
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]CC[C@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -13.565061569213867,
        "relative_population": 0.9999130179558535
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]CC[C@H]([NH3+])C(=O)O",
        "std_free_energy": -2.9335808753967285,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NCC[C@H](N)C(=O)[O-]",
        "std_free_energy": -3.0362749099731445,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.25,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.31,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.87,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]