[
  {
    "molid": "mol20854",
    "smiles": "CCOC(=O)CN[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(/C(N)=N/O)s1)C(c1ccccc1)c1ccccc1",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOC(=O)C[NH2+][C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(/C(N)=N/O)s1)C(c1ccccc1)c1ccccc1",
        "std_free_energy": -5.856078624725342,
        "relative_population": 0.9969096267081272
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCOC(=O)C[NH2+][C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(/C(N)=[NH+]/O)s1)C(c1ccccc1)c1ccccc1",
        "std_free_energy": 2.0327272415161133,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.98,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]