[
  {
    "molid": "mol19908",
    "smiles": "COc1ccc(CCNCC(O)COc2ccc(-c3nc(CO)c[nH]3)cc2)cc1OC",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3nc(CO)c[nH]3)cc2)cc1OC",
        "std_free_energy": -8.76274299621582,
        "relative_population": 0.8068278732075567
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(CCNC[C@@H](O)COc2ccc(-c3[nH]cc(CO)[nH+]3)cc2)cc1OC",
        "std_free_energy": -7.333214282989502,
        "relative_population": 0.1931721267924433
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3[nH]cc(CO)[nH+]3)cc2)cc1OC",
        "std_free_energy": -6.907278537750244,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.55,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]