[
  {
    "molid": "mol12897",
    "smiles": "NC(=O)NOCCC(N)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=O)NOCC[C@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -11.811006546020508,
        "relative_population": 0.9999780126805885
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=O)NOCC[C@H]([NH3+])C(=O)O",
        "std_free_energy": -1.9980666637420654,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "NC(=O)NOCC[C@H]([NH3+])C(O)=[OH+]",
        "std_free_energy": 17.219684600830078,
        "relative_population": 0.05377253368191892
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "NC(=[OH+])NOCC[C@H]([NH3+])C(=O)O",
        "std_free_energy": 14.353705406188965,
        "relative_population": 0.9445815310076028
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NC(=O)NOCC[C@H](N)C(=O)[O-]",
        "std_free_energy": -6.388735771179199,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.8999996,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]