[
  {
    "molid": "mol16850",
    "smiles": "COc1cccc(Oc2ccc3c(NCCCNCc4ccco4)ccnc3c2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccc(Oc2ccc3c(NCCCNCc4ccco4)ccnc3c2)c1",
        "std_free_energy": -2.1202611923217773,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc(Oc2ccc3c(NCCCNCc4ccco4)cc[nH+]c3c2)c1",
        "std_free_energy": -7.352485656738281,
        "relative_population": 0.25400584767368023
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cccc(Oc2ccc3c(NCCC[NH2+]Cc4ccco4)ccnc3c2)c1",
        "std_free_energy": -7.829837322235107,
        "relative_population": 0.4094066656432463
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cccc(Oc2ccc3c([NH2+]CCCNCc4ccco4)ccnc3c2)c1",
        "std_free_energy": -7.633986473083496,
        "relative_population": 0.3365874866830735
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]