[
  {
    "molid": "mol8583",
    "smiles": "N[C@@H](C[SeH])C(=O)O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "[NH3+][C@@H](C[SeH])C(=O)[O-]",
        "std_free_energy": -10.3460054397583,
        "relative_population": 0.9992113543404451
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@@H](C[SeH])C(=O)O",
        "std_free_energy": -0.9453790783882141,
        "relative_population": 1.0
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "[NH3+][C@@H](C[Se-])C(=O)[O-]",
        "std_free_energy": -12.562369346618652,
        "relative_population": 0.9973998640419173
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "N[C@@H](C[Se-])C(=O)[O-]",
        "std_free_energy": -5.471487522125244,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.24,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.01,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.96,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]