[
  {
    "molid": "mol16926",
    "smiles": "COc1ccc(F)cc1CNCCCNc1ccnc2cc(Cc3cc(C)cc(C)c3)ccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(F)cc1CNCCCNc1ccnc2cc(Cc3cc(C)cc(C)c3)ccc12",
        "std_free_energy": -1.1943086385726929,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(F)cc1CNCCC[NH2+]c1ccnc2cc(Cc3cc(C)cc(C)c3)ccc12",
        "std_free_energy": -7.690846920013428,
        "relative_population": 0.308056028343573
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(F)cc1CNCCCNc1cc[nH+]c2cc(Cc3cc(C)cc(C)c3)ccc12",
        "std_free_energy": -7.518479347229004,
        "relative_population": 0.25928143771641105
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc(F)cc1C[NH2+]CCCNc1ccnc2cc(Cc3cc(C)cc(C)c3)ccc12",
        "std_free_energy": -8.030523300170898,
        "relative_population": 0.43266253394001597
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]