[
  {
    "molid": "mol16921",
    "smiles": "COc1cccc(CNCCCNc2ccnc3cc(Cc4cccc(C(F)(F)F)c4)ccc23)c1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1cccc(C[NH2+]CCCNc2ccnc3cc(Cc4cccc(C(F)(F)F)c4)ccc23)c1[O-]",
        "std_free_energy": -3.5123274326324463,
        "relative_population": 0.7344976631453335
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "COc1cccc(CNCCCNc2ccnc3cc(Cc4cccc(C(F)(F)F)c4)ccc23)c1O",
        "std_free_energy": -2.156705856323242,
        "relative_population": 0.18934395668698814
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc(CNCCCNc2cc[nH+]c3cc(Cc4cccc(C(F)(F)F)c4)ccc23)c1O",
        "std_free_energy": -8.711902618408203,
        "relative_population": 0.27503049728785917
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cccc(CNCCC[NH2+]c2ccnc3cc(Cc4cccc(C(F)(F)F)c4)ccc23)c1O",
        "std_free_energy": -8.672470092773438,
        "relative_population": 0.2643963928508325
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "COc1cccc(C[NH2+]CCCNc2ccnc3cc(Cc4cccc(C(F)(F)F)c4)ccc23)c1O",
        "std_free_energy": -9.181685447692871,
        "relative_population": 0.439951643629602
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]