[
  {
    "molid": "mol29518",
    "smiles": "CSC1=NC(=O)CC(=O)N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSC1=NC(=O)CC(=O)N1",
        "std_free_energy": -3.8795292377471924,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CSC1=NC(=O)CC(=O)[N-]1",
        "std_free_energy": -4.591251850128174,
        "relative_population": 0.24807191482475935
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CSc1nc(=O)[cH-]c(=O)[nH]1",
        "std_free_energy": -5.700173854827881,
        "relative_population": 0.7519280851752406
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CSc1nc(=O)[cH-]c(=O)[n-]1",
        "std_free_energy": 5.114377975463867,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 13.5,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]