[
  {
    "molid": "mol29457",
    "smiles": "O=C1NC(Cc2c[nH]cn2)C(=O)NC1CS",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H]1CS",
        "std_free_energy": -5.719038486480713,
        "relative_population": 0.9563641523644207
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C1N[C@@H](Cc2c[nH]cn2)C(=O)[N-][C@H]1CS",
        "std_free_energy": 2.3484790325164795,
        "relative_population": 0.052753677894651484
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H]1C[S-]",
        "std_free_energy": -0.5013233423233032,
        "relative_population": 0.9118138595632868
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]