[
  {
    "molid": "mol19891",
    "smiles": "CCCCNC(=O)NCCNCC(O)COc1ccc(-c2nc(C)c[nH]2)cc1",
    "microspecies": [
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCCCNC(=O)NCC[NH2+]C[C@@H](O)COc1ccc(-c2[nH]cc(C)[nH+]2)cc1",
        "std_free_energy": -7.771470069885254,
        "relative_population": 1.0
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "CCCCNC(=[OH+])NCC[NH2+]C[C@@H](O)COc1ccc(-c2[nH]cc(C)[nH+]2)cc1",
        "std_free_energy": 2.2543203830718994,
        "relative_population": 0.7982670227122473
      },
      {
        "id": "3_2",
        "charge": 3,
        "smiles": "CCCCNC(=[OH+])NCC[NH2+]C[C@@H]([OH2+])COc1ccc(-c2nc(C)c[nH]2)cc1",
        "std_free_energy": 4.469326972961426,
        "relative_population": 0.08713307663845918
      },
      {
        "id": "3_4",
        "charge": 3,
        "smiles": "CCCCNC(=O)NCC[NH2+]C[C@@H]([OH2+])COc1ccc(-c2[nH]cc(C)[nH+]2)cc1",
        "std_free_energy": 4.1988654136657715,
        "relative_population": 0.11419392798647279
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.6,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]