[
  {
    "molid": "mol16930",
    "smiles": "COc1ccc(F)cc1CNCCCNc1ccnc2cc(Cc3cccc(C(F)(F)F)c3)ccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(F)cc1CNCCCNc1ccnc2cc(Cc3cccc(C(F)(F)F)c3)ccc12",
        "std_free_energy": -1.3586573600769043,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(F)cc1C[NH2+]CCCNc1ccnc2cc(Cc3cccc(C(F)(F)F)c3)ccc12",
        "std_free_energy": -8.103446006774902,
        "relative_population": 0.3801822991928403
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(F)cc1CNCCCNc1cc[nH+]c2cc(Cc3cccc(C(F)(F)F)c3)ccc12",
        "std_free_energy": -7.827516078948975,
        "relative_population": 0.28850746031076124
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc(F)cc1CNCCC[NH2+]c1ccnc2cc(Cc3cccc(C(F)(F)F)c3)ccc12",
        "std_free_energy": -7.965850353240967,
        "relative_population": 0.33131024049639834
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]