[
  {
    "molid": "mol19889",
    "smiles": "COc1ccc(CCNCC(O)COc2ccc(-c3nc(CN4CCOCC4)c[nH]3)cc2)cc1OC",
    "microspecies": [
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1ccc(CCNC[C@@H](O)COc2ccc(-c3[nH]cc(C[NH+]4CCOCC4)[nH+]3)cc2)cc1OC",
        "std_free_energy": -5.657230377197266,
        "relative_population": 0.06367655995289312
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3[nH]cc(CN4CCOCC4)[nH+]3)cc2)cc1OC",
        "std_free_energy": -7.469915390014648,
        "relative_population": 0.3901383937919714
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3nc(C[NH+]4CCOCC4)c[nH]3)cc2)cc1OC",
        "std_free_energy": -7.806371688842773,
        "relative_population": 0.5461850462551355
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3[nH]cc(C[NH+]4CCOCC4)[nH+]3)cc2)cc1OC",
        "std_free_energy": -1.6417667865753174,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.54,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]