[
  {
    "molid": "mol16851",
    "smiles": "CN(C)c1cccc(Oc2ccc3c(NCCCNCc4ccco4)ccnc3c2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1cccc(Oc2ccc3c(NCCCNCc4ccco4)ccnc3c2)c1",
        "std_free_energy": -1.8046636581420898,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1cccc(Oc2ccc3c(NCCCNCc4ccco4)cc[nH+]c3c2)c1",
        "std_free_energy": -7.698638916015625,
        "relative_population": 0.2033285760225525
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)c1cccc(Oc2ccc3c([NH2+]CCCNCc4ccco4)ccnc3c2)c1",
        "std_free_energy": -7.960898399353027,
        "relative_population": 0.26429945378293523
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH+](C)c1cccc(Oc2ccc3c(NCCCNCc4ccco4)ccnc3c2)c1",
        "std_free_energy": -7.366280555725098,
        "relative_population": 0.14583340540346376
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN(C)c1cccc(Oc2ccc3c(NCCC[NH2+]Cc4ccco4)ccnc3c2)c1",
        "std_free_energy": -8.341047286987305,
        "relative_population": 0.3865385647910484
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]