[
  {
    "molid": "mol13322",
    "smiles": "CC(=O)NC(Cc1c[nH]cn1)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]",
        "std_free_energy": -11.118165969848633,
        "relative_population": 0.9997151696609066
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O",
        "std_free_energy": -2.1626768112182617,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC(=[OH+])N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O",
        "std_free_energy": 12.332178115844727,
        "relative_population": 0.9994630227791041
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]",
        "std_free_energy": -9.11217212677002,
        "relative_population": 0.9999999279577129
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.11,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.1100001,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.94,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.9400001,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.94000005722046,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]