[
  {
    "molid": "mol8522",
    "smiles": "NC[C@H](N)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N[C@@H](C[NH3+])C(=O)[O-]",
        "std_free_energy": -12.02550983428955,
        "relative_population": 0.7688743311089657
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "NC[C@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -10.823518753051758,
        "relative_population": 0.23111986136772023
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]C[C@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -11.975808143615723,
        "relative_population": 0.9997511443682162
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]C[C@H]([NH3+])C(=O)O",
        "std_free_energy": -1.078684687614441,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NC[C@H](N)C(=O)[O-]",
        "std_free_energy": -4.994370460510254,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.34,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.21,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.76,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.59,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.19,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]