[
  {
    "molid": "mol8529",
    "smiles": "CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)NCC(=O)[O-]",
        "std_free_energy": -10.058793067932129,
        "relative_population": 0.9987053446885005
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)NCC(=O)O",
        "std_free_energy": -1.0619878768920898,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)[O-]",
        "std_free_energy": -9.772772789001465,
        "relative_population": 0.9999999900712635
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.29,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]