[
  {
    "molid": "mol5344",
    "smiles": "NCCC(N)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCC[C@@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -9.990562438964844,
        "relative_population": 0.20377425318715522
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "N[C@H](CC[NH3+])C(=O)[O-]",
        "std_free_energy": -11.353425979614258,
        "relative_population": 0.7962206291464575
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]CC[C@@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -13.56506061553955,
        "relative_population": 0.9999146392790618
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]CC[C@@H]([NH3+])C(=O)O",
        "std_free_energy": -2.730956554412842,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NCC[C@@H](N)C(=O)[O-]",
        "std_free_energy": -3.080533742904663,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.44,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.4399995803833,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.24,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.23999977111816,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.85,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.85000002384186,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]