[
  {
    "molid": "mol20855",
    "smiles": "N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NCC(=O)O)C(c2ccccc2)c2ccccc2)s1",
    "microspecies": [
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]([NH2+]CC(=O)O)C(c2ccccc2)c2ccccc2)s1",
        "std_free_energy": -0.6678667068481445,
        "relative_population": 1.0
      },
      {
        "id": "3_10",
        "charge": 3,
        "smiles": "NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2CCCN2C(=[OH+])[C@@H]([NH2+]CC(=O)O)C(c2ccccc2)c2ccccc2)s1",
        "std_free_energy": 9.347685813903809,
        "relative_population": 0.95593904129601
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.91,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]