[
  {
    "molid": "mol5397",
    "smiles": "N[C@@H](CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)C(=O)O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "[NH3+][C@@H](CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-])C(=O)[O-]",
        "std_free_energy": -13.600772857666016,
        "relative_population": 0.9913631515286196
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@@H](CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-])C(=O)O",
        "std_free_energy": -6.316610336303711,
        "relative_population": 0.3188180151101499
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+][C@@H](CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O)C(=O)[O-]",
        "std_free_energy": -7.074562072753906,
        "relative_population": 0.6803260652054207
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+][C@@H](CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O)C(=O)O",
        "std_free_energy": 2.4809136390686035,
        "relative_population": 1.0
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "N[C@@H](CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-])C(=O)[O-]",
        "std_free_energy": -7.8666534423828125,
        "relative_population": 0.9999999233486695
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[NH3+][C@@H](CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-])C(=O)[O-]",
        "std_free_energy": -12.758041381835938,
        "relative_population": 0.8501436537149667
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "N[C@@H](CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-])C(=O)[O-]",
        "std_free_energy": -10.9889497756958,
        "relative_population": 0.14493911148486952
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.93,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.93,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.92999994754791,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.72,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]