[
  {
    "molid": "mol16855",
    "smiles": "COc1ccc(Oc2ccc3c(NCCCNCc4cccc(OC)c4O)ccnc3c2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(Oc2ccc3c(NCCCNCc4cccc(OC)c4O)ccnc3c2)cc1",
        "std_free_energy": -1.9405797719955444,
        "relative_population": 0.19615469413480435
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "COc1ccc(Oc2ccc3c(NCCC[NH2+]Cc4cccc(OC)c4[O-])ccnc3c2)cc1",
        "std_free_energy": -3.1217539310455322,
        "relative_population": 0.6391107536609009
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "COc1ccc(Oc2ccc3c(NCCCNCc4cccc(OC)c4[O-])cc[nH+]c3c2)cc1",
        "std_free_energy": -1.6939342021942139,
        "relative_population": 0.1532787308005471
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(Oc2ccc3c(NCCCNCc4cccc(OC)c4O)cc[nH+]c3c2)cc1",
        "std_free_energy": -8.727861404418945,
        "relative_population": 0.2707603821231771
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1ccc(Oc2ccc3c([NH2+]CCCNCc4cccc(OC)c4O)ccnc3c2)cc1",
        "std_free_energy": -8.85330581665039,
        "relative_population": 0.3069480893330027
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "COc1ccc(Oc2ccc3c(NCCC[NH2+]Cc4cccc(OC)c4O)ccnc3c2)cc1",
        "std_free_energy": -9.136140823364258,
        "relative_population": 0.40728518889800885
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]