[
  {
    "molid": "mol8517",
    "smiles": "NCC(=O)N[C@@H](CS)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]CC(=O)N[C@@H](CS)C(=O)[O-]",
        "std_free_energy": -10.760767936706543,
        "relative_population": 0.9998791992186797
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH3+]CC(=O)N[C@@H](C[S-])C(=O)[O-]",
        "std_free_energy": -5.528185844421387,
        "relative_population": 0.0677408390597712
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "NCC(=O)N[C@@H](CS)C(=O)[O-]",
        "std_free_energy": -8.149947166442871,
        "relative_population": 0.9321097411871634
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "NCC(=O)N[C@@H](C[S-])C(=O)[O-]",
        "std_free_energy": -0.22264274954795837,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.01,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.58,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.46,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]