[
  {
    "molid": "mol16057",
    "smiles": "O=C(Cn1cc(Nc2nncc3cc(OCCCN4CCC[C@@H]4CO)ccc23)cn1)Nc1cccc(F)c1F",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(Cn1cc([NH2+]c2nncc3cc(OCCCN4CCC[C@@H]4CO)ccc23)cn1)Nc1cccc(F)c1F",
        "std_free_energy": -7.4240803718566895,
        "relative_population": 0.1675901219864557
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C(Cn1cc(Nc2[nH+]ncc3cc(OCCCN4CCC[C@@H]4CO)ccc23)cn1)Nc1cccc(F)c1F",
        "std_free_energy": -6.36016321182251,
        "relative_population": 0.05783557601062126
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O=C(Cn1cc(Nc2nncc3cc(OCCC[NH+]4CCC[C@@H]4CO)ccc23)cn1)Nc1cccc(F)c1F",
        "std_free_energy": -8.886480331420898,
        "relative_population": 0.7233702604285049
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "O=C(Cn1cc(Nc2n[nH+]cc3cc(OCCC[NH+]4CCC[C@@H]4CO)ccc23)cn1)Nc1cccc(F)c1F",
        "std_free_energy": -1.0306878089904785,
        "relative_population": 0.20284202355630768
      },
      {
        "id": "2_7",
        "charge": 2,
        "smiles": "O=C(Cn1cc(Nc2[nH+]ncc3cc(OCCC[NH+]4CCC[C@@H]4CO)ccc23)cn1)Nc1cccc(F)c1F",
        "std_free_energy": -1.5160735845565796,
        "relative_population": 0.3295780640465697
      },
      {
        "id": "2_8",
        "charge": 2,
        "smiles": "O=C(Cn1cc(Nc2nncc3cc(OCCC[NH+]4CCC[C@@H]4CO)ccc23)c[nH+]1)Nc1cccc(F)c1F",
        "std_free_energy": -0.219915509223938,
        "relative_population": 0.09016624807905148
      },
      {
        "id": "2_10",
        "charge": 2,
        "smiles": "O=C(Cn1cc([NH2+]c2nncc3cc(OCCC[NH+]4CCC[C@@H]4CO)ccc23)cn1)Nc1cccc(F)c1F",
        "std_free_energy": -1.618432641029358,
        "relative_population": 0.3651003688880882
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.4,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]