[
  {
    "molid": "mol29314",
    "smiles": "COC(=O)C(N)CS",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "COC(=O)[C@@H](N)CS",
        "std_free_energy": -5.582610607147217,
        "relative_population": 0.9749764347851897
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC(=O)[C@@H]([NH3+])CS",
        "std_free_energy": -4.66672420501709,
        "relative_population": 0.9998199332253304
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COC(=O)[C@@H](N)C[S-]",
        "std_free_energy": 0.11039172112941742,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.08,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.55999994277954,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]