[
  {
    "molid": "mol13338",
    "smiles": "NCC(=O)NC(CCC(N)=O)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "NC(=O)CC[C@@H](NC(=O)C[NH3+])C(=O)[O-]",
        "std_free_energy": -11.752958297729492,
        "relative_population": 0.9999737831602626
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=O)CC[C@@H](NC(=O)C[NH3+])C(=O)O",
        "std_free_energy": -2.7651476860046387,
        "relative_population": 1.0
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "NC(=[OH+])CC[C@@H](NC(=O)C[NH3+])C(=O)O",
        "std_free_energy": 7.783811569213867,
        "relative_population": 0.9985468842935935
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NCC(=O)N[C@H](CCC(N)=O)C(=O)[O-]",
        "std_free_energy": -8.104438781738281,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.29,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.88,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.8800001,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.88000011444092,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]