[
  {
    "molid": "mol16687",
    "smiles": "OC1CCN(Cc2ccc(NCCCc3ccc(Oc4ccccc4)nn3)cc2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OC1CCN(Cc2ccc(NCCCc3ccc(Oc4ccccc4)nn3)cc2)CC1",
        "std_free_energy": -3.939237594604492,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OC1CC[NH+](Cc2ccc(NCCCc3ccc(Oc4ccccc4)nn3)cc2)CC1",
        "std_free_energy": -9.070221900939941,
        "relative_population": 0.882549274976247
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "OC1CCN(Cc2ccc([NH2+]CCCc3ccc(Oc4ccccc4)nn3)cc2)CC1",
        "std_free_energy": -6.356062412261963,
        "relative_population": 0.05847826426896897
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]