[
  {
    "molid": "mol15125",
    "smiles": "NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+][C@H](CC(=O)O)C(=O)N[C@H](CC(=O)[O-])C(=O)O",
        "std_free_energy": -3.0976805686950684,
        "relative_population": 0.536682853414467
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "[NH3+][C@H](CC(=O)[O-])C(=O)N[C@H](CC(=O)O)C(=O)O",
        "std_free_energy": -2.298180103302002,
        "relative_population": 0.2412676420235937
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "[NH3+][C@H](CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)[O-]",
        "std_free_energy": -2.1736183166503906,
        "relative_population": 0.2130112707125039
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@H](CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)O",
        "std_free_energy": 7.035626411437988,
        "relative_population": 1.0
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "[NH3+][C@H](CC(=O)[O-])C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]",
        "std_free_energy": -14.843738555908203,
        "relative_population": 0.9868669993070291
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "N[C@H](CC(=O)[O-])C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]",
        "std_free_energy": -10.932304382324219,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH3+][C@H](CC(=O)O)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]",
        "std_free_energy": -9.082881927490234,
        "relative_population": 0.17630170281759897
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[NH3+][C@H](CC(=O)[O-])C(=O)N[C@H](CC(=O)O)C(=O)[O-]",
        "std_free_energy": -10.001087188720703,
        "relative_population": 0.4415989022990982
      },
      {
        "id": "-1_6",
        "charge": -1,
        "smiles": "[NH3+][C@H](CC(=O)[O-])C(=O)N[C@H](CC(=O)[O-])C(=O)O",
        "std_free_energy": -9.803213119506836,
        "relative_population": 0.36232005100097575
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.70000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.26,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.2600002,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.7,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      }
    ]
  }
]