[
  {
    "molid": "mol8548",
    "smiles": "NC(CCS)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+][C@H](CCS)C(=O)[O-]",
        "std_free_energy": -11.497726440429688,
        "relative_population": 0.9999635617818942
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@H](CCS)C(=O)O",
        "std_free_energy": -1.0270203351974487,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@H](CCS)C(=O)[O-]",
        "std_free_energy": -6.770178318023682,
        "relative_population": 0.7763469595256972
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "[NH3+][C@H](CC[S-])C(=O)[O-]",
        "std_free_energy": -5.525067329406738,
        "relative_population": 0.22351723930439174
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "N[C@H](CC[S-])C(=O)[O-]",
        "std_free_energy": 2.7823407649993896,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.69999980926514,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.22000002861023,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.46,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]