[
  {
    "molid": "mol17562",
    "smiles": "CC(=O)NC(C(=O)O)C(C)(C)S",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)N[C@@H](C(=O)O)C(C)(C)S",
        "std_free_energy": -2.2353837490081787,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)N[C@@H](C(=O)[O-])C(C)(C)S",
        "std_free_energy": -10.637950897216797,
        "relative_population": 0.9998735193766017
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(=O)N[C@@H](C(=O)[O-])C(C)(C)[S-]",
        "std_free_energy": -2.850841522216797,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.9,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 10.14,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]