[
  {
    "molid": "mol16213",
    "smiles": "CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCN(Cc3ccccc3)C2=O)c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2[NH2+]CN(Cc3ccccc3)C2=O)c1",
        "std_free_energy": -4.1980814933776855,
        "relative_population": 1.0
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H]([OH2+])[C@@H]2NCN(Cc3ccccc3)C2=[OH+])c1",
        "std_free_energy": 11.212226867675781,
        "relative_population": 0.09560176724964817
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H]([OH2+])[C@@H]2[NH2+]CN(Cc3ccccc3)C2=O)c1",
        "std_free_energy": 9.166128158569336,
        "relative_population": 0.7397335212074728
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "CCCN(CCC)C(=[OH+])c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2[NH2+]CN(Cc3ccccc3)C2=O)c1",
        "std_free_energy": 11.472322463989258,
        "relative_population": 0.0737068478037352
      },
      {
        "id": "2_9",
        "charge": 2,
        "smiles": "CCCN(CCC)C(=[OH+])c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H]([OH2+])[C@@H]2NCN(Cc3ccccc3)C2=O)c1",
        "std_free_energy": 11.511133193969727,
        "relative_population": 0.07090103131389852
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.6,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]