[
  {
    "molid": "mol9511",
    "smiles": "CC(C)(S)C(N)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)(S)[C@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -11.377211570739746,
        "relative_population": 0.9999258661135156
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)(S)[C@H]([NH3+])C(=O)O",
        "std_free_energy": -0.28915613889694214,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)(S)[C@H](N)C(=O)[O-]",
        "std_free_energy": -8.047368049621582,
        "relative_population": 0.9014066515844535
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC(C)([S-])[C@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -5.833409309387207,
        "relative_population": 0.09849420846754715
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(C)([S-])[C@H](N)C(=O)[O-]",
        "std_free_energy": 1.5785456895828247,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.03,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.90000009536743,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.69999980926514,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.79999995231628,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.68,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.5,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]