[
  {
    "molid": "mol18572",
    "smiles": "C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1N=C(C(C)(C)C)S[C@H]1C(=O)O",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1N=C(C(C)(C)C)S[C@H]1C(=O)[O-]",
        "std_free_energy": -12.357845306396484,
        "relative_population": 0.8900148830530233
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1N=C(C(C)(C)C)S[C@H]1C(=O)[O-]",
        "std_free_energy": -9.951664924621582,
        "relative_population": 0.08024286138448478
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "C[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1N=C(C(C)(C)C)S[C@H]1C(=O)[O-]",
        "std_free_energy": -10.14475154876709,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      }
    ]
  }
]