[
  {
    "molid": "mol5358",
    "smiles": "NC(=O)CC[C@H](N)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=O)CC[C@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -12.522695541381836,
        "relative_population": 0.9999933176520487
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=O)CC[C@H]([NH3+])C(=O)O",
        "std_free_energy": -2.2137300968170166,
        "relative_population": 1.0
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "NC(=[OH+])CC[C@H]([NH3+])C(=O)O",
        "std_free_energy": 8.476669311523438,
        "relative_population": 0.9999907106517204
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NC(=O)CC[C@H](N)C(=O)[O-]",
        "std_free_energy": -6.207829475402832,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.28,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.13,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.01,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.34,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.07999992370606,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.17,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.16000008583069,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]