[
  {
    "molid": "mol706",
    "smiles": "CC(C)(S)[C@@H](N)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(S)[C@@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -11.396305084228516,
        "relative_population": 0.9999336768500532
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)(S)[C@@H]([NH3+])C(=O)O",
        "std_free_energy": -0.3131352961063385,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)([S-])[C@@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -5.734348297119141,
        "relative_population": 0.09003939127860491
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(C)(S)[C@@H](N)C(=O)[O-]",
        "std_free_energy": -8.047375679016113,
        "relative_population": 0.9098453475731125
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(C)([S-])[C@@H](N)C(=O)[O-]",
        "std_free_energy": 1.6645617485046387,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.83,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.53,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 1.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 10.5,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      }
    ]
  }
]