[
  {
    "molid": "mol5399",
    "smiles": "NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]",
        "std_free_energy": -10.850005149841309,
        "relative_population": 0.7907917143411461
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "NCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]",
        "std_free_energy": -9.519844055175781,
        "relative_population": 0.20911273720754167
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]",
        "std_free_energy": -11.604305267333984,
        "relative_population": 0.9996929749100381
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)O",
        "std_free_energy": -2.626140832901001,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]",
        "std_free_energy": -7.619985580444336,
        "relative_population": 0.9999999936303254
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.24,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.14000034332275,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.79,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.77,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.76999998092651,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.66,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.60999989509583,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]