[
  {
    "molid": "mol16898",
    "smiles": "COc1ccc(F)cc1CNCCCNc1ccnc2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(F)cc1CNCCCNc1ccnc2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc12",
        "std_free_energy": -1.764587640762329,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(F)cc1C[NH2+]CCCNc1ccnc2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc12",
        "std_free_energy": -8.232254028320312,
        "relative_population": 0.45066034451356124
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(F)cc1CNCCCNc1cc[nH+]c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc12",
        "std_free_energy": -7.6641340255737305,
        "relative_population": 0.2553394755963642
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc(F)cc1CNCCC[NH2+]c1ccnc2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc12",
        "std_free_energy": -7.805120468139648,
        "relative_population": 0.2940001798900745
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]