[
  {
    "molid": "mol653",
    "smiles": "N[C@@H](CCS)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+][C@@H](CCS)C(=O)[O-]",
        "std_free_energy": -11.418313980102539,
        "relative_population": 0.9999497399862488
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@@H](CCS)C(=O)O",
        "std_free_energy": -1.1110639572143555,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@@H](CCS)C(=O)[O-]",
        "std_free_energy": -6.9538726806640625,
        "relative_population": 0.8066263554739131
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "[NH3+][C@@H](CC[S-])C(=O)[O-]",
        "std_free_energy": -5.525064945220947,
        "relative_population": 0.19326316729967544
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "N[C@@H](CC[S-])C(=O)[O-]",
        "std_free_energy": 2.5824460983276367,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.87,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.222,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.86,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]