[
  {
    "molid": "mol26342",
    "smiles": "CC1(C)CC(=O)C(C2NC(S)=Nc3nccnc32)C(=O)C1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1(C)CC(=O)C([C@@H]2NC([S-])=Nc3nccnc32)C(=O)C1",
        "std_free_energy": -3.6861186027526855,
        "relative_population": 0.417229482000304
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC1(C)CC(=O)[C-]([C@@H]2NC(S)=Nc3nccnc32)C(=O)C1",
        "std_free_energy": -3.754490852355957,
        "relative_population": 0.4467542363454593
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "CC1(C)CC(=O)C([C@@H]2[N-]C(S)=Nc3nccnc32)C(=O)C1",
        "std_free_energy": -2.5621531009674072,
        "relative_population": 0.1355947808138798
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC1(C)[CH-]C(=O)[C-]([C@@H]2NC(S)=Nc3nccnc32)C(=O)C1",
        "std_free_energy": 3.298804998397827,
        "relative_population": 0.5326501988184426
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "CC1(C)[CH-]C(=O)C([C@@H]2NC(S)=Nc3nccnc32)C(=O)[CH-]1",
        "std_free_energy": 5.033149242401123,
        "relative_population": 0.09402123653290953
      },
      {
        "id": "-2_6",
        "charge": -2,
        "smiles": "CC1(C)CC(=O)[C-]([C@@H]2[N-]C(S)=Nc3nccnc32)C(=O)C1",
        "std_free_energy": 4.271162986755371,
        "relative_population": 0.20144309467928656
      },
      {
        "id": "-2_7",
        "charge": -2,
        "smiles": "CC1(C)CC(=O)C([C@@H]2[N-]C([S-])=Nc3nccnc32)C(=O)C1",
        "std_free_energy": 5.327373504638672,
        "relative_population": 0.0700561045838216
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.2,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]