[
  {
    "molid": "mol11399",
    "smiles": "CC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]",
        "std_free_energy": -10.637330055236816,
        "relative_population": 0.99948567902106
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O",
        "std_free_energy": -1.94987952709198,
        "relative_population": 1.0
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC(=O)NCC(=[OH+])N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O",
        "std_free_energy": 12.515750885009766,
        "relative_population": 0.08484940959049858
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "CC(=[OH+])NCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O",
        "std_free_energy": 10.181175231933594,
        "relative_population": 0.8760767370384543
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]",
        "std_free_energy": -9.436176300048828,
        "relative_population": 0.9999998658387836
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.11,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.99,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]