[
  {
    "molid": "mol5401",
    "smiles": "N[C@@H](Cc1c[nH]c(S)n1)C(=O)O",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "[NH3+][C@@H](Cc1c[nH]c(S)n1)C(=O)[O-]",
        "std_free_energy": -12.007405281066895,
        "relative_population": 0.9682593646508716
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@@H](Cc1c[nH]c(S)[nH+]1)C(=O)[O-]",
        "std_free_energy": -6.891234397888184,
        "relative_population": 0.9962026997169053
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@@H](Cc1c[nH]c(S)n1)C(=O)[O-]",
        "std_free_energy": -7.902673244476318,
        "relative_population": 0.38042847317480133
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "[NH3+][C@@H](Cc1c[nH]c([S-])n1)C(=O)[O-]",
        "std_free_energy": -8.390284538269043,
        "relative_population": 0.6194979997683467
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "N[C@@H](Cc1c[nH]c([S-])n1)C(=O)[O-]",
        "std_free_energy": 1.743491768836975,
        "relative_population": 0.9802700285321816
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.47,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.4,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]