[
  {
    "molid": "mol18800",
    "smiles": "COc1ccc(F)c(-c2cccc(C3(c4ccncc4)N=C(N)N4CC(F)(F)CN=C43)c2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(F)c(-c2cccc([C@@]3(c4ccncc4)N=C(N)N4CC(F)(F)CN=C43)c2)c1",
        "std_free_energy": -4.112929344177246,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(F)c(-c2cccc([C@@]3(c4ccncc4)N=C(N)N4CC(F)(F)C[NH+]=C43)c2)c1",
        "std_free_energy": -5.816413879394531,
        "relative_population": 0.4311439673412845
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(F)c(-c2cccc([C@@]3(c4cc[nH+]cc4)N=C(N)N4CC(F)(F)CN=C43)c2)c1",
        "std_free_energy": -4.880910873413086,
        "relative_population": 0.16917590968726998
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc(F)c(-c2cccc([C@@]3(c4ccncc4)[NH+]=C(N)N4CC(F)(F)CN=C43)c2)c1",
        "std_free_energy": -5.740636348724365,
        "relative_population": 0.39968012297144556
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]