[
  {
    "molid": "mol18007",
    "smiles": "NC(CS)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+][C@H](CS)C(=O)[O-]",
        "std_free_energy": -11.089271545410156,
        "relative_population": 0.9998743850790895
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@H](CS)C(=O)O",
        "std_free_energy": -0.4500645101070404,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@H](CS)C(=O)[O-]",
        "std_free_energy": -7.903995990753174,
        "relative_population": 0.9306013752337974
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "[NH3+][C@H](C[S-])C(=O)[O-]",
        "std_free_energy": -5.3051605224609375,
        "relative_population": 0.06919963229198199
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "N[C@H](C[S-])C(=O)[O-]",
        "std_free_energy": 0.9994996190071106,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.14000034332275,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.35999965667725,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.52999973297119,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.23999977111816,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.71000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.9099999666214,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.82000005245209,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.2799997329712,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.5299997329712,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]