[
  {
    "molid": "mol16867",
    "smiles": "COc1ccc(F)cc1CNCCCNc1ccnc2cc(Oc3ccc(C(C)(C)C)cc3)ccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(F)cc1CNCCCNc1ccnc2cc(Oc3ccc(C(C)(C)C)cc3)ccc12",
        "std_free_energy": -0.8997499942779541,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(F)cc1CNCCCNc1cc[nH+]c2cc(Oc3ccc(C(C)(C)C)cc3)ccc12",
        "std_free_energy": -7.4654035568237305,
        "relative_population": 0.25415566877324575
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(F)cc1C[NH2+]CCCNc1ccnc2cc(Oc3ccc(C(C)(C)C)cc3)ccc12",
        "std_free_energy": -7.955349922180176,
        "relative_population": 0.41484017013082786
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc(F)cc1CNCCC[NH2+]c1ccnc2cc(Oc3ccc(C(C)(C)C)cc3)ccc12",
        "std_free_energy": -7.729587554931641,
        "relative_population": 0.33100416109592645
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]