[
  {
    "molid": "mol19907",
    "smiles": "COc1ccc(CCNCC(O)COc2ccc(-c3nc(Br)c[nH]3)cc2Cl)cc1OC",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(CCNC[C@@H](O)COc2ccc(-c3[nH]cc(Br)[nH+]3)cc2Cl)cc1OC",
        "std_free_energy": -6.437852382659912,
        "relative_population": 0.08267213418446254
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3nc(Br)c[nH]3)cc2Cl)cc1OC",
        "std_free_energy": -8.84443473815918,
        "relative_population": 0.9173278658155375
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3[nH]cc(Br)[nH+]3)cc2Cl)cc1OC",
        "std_free_energy": -1.7221333980560303,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.3,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]