[
  {
    "molid": "mol29313",
    "smiles": "NOCCC(N)C(=O)O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "NOCC[C@@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -11.688111305236816,
        "relative_population": 0.9984932130104885
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]OCC[C@@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -5.221447944641113,
        "relative_population": 0.9535767121458203
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "[NH3+]OCC[C@@H]([NH3+])C(=O)O",
        "std_free_energy": 4.740634918212891,
        "relative_population": 0.9999975316327666
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NOCC[C@@H](N)C(=O)[O-]",
        "std_free_energy": -5.957058429718018,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.19999980926514,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.70000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.35,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.4,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.24000000953674,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.40000009536743,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.315,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]