[
  {
    "molid": "mol13113",
    "smiles": "NC(=O)CCC(N)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=O)CC[C@@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -12.5257568359375,
        "relative_population": 0.9999931738198873
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=O)CC[C@@H]([NH3+])C(=O)O",
        "std_free_energy": -2.2198238372802734,
        "relative_population": 1.0
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "NC(=[OH+])CC[C@@H]([NH3+])C(=O)O",
        "std_free_energy": 8.952141761779785,
        "relative_population": 0.9999860639450943
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NC(=O)CC[C@@H](N)C(=O)[O-]",
        "std_free_energy": -6.108905792236328,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.13,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.2,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.16000008583069,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.1800000667572,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.17000007629395,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]