[
  {
    "molid": "mol19816",
    "smiles": "COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)CO[C@H]3F)c2)cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)CO[C@H]3F)c2)cn1",
        "std_free_energy": -5.427858829498291,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)[NH+]=C(N)CO[C@H]3F)c2)cn1",
        "std_free_energy": -6.960396766662598,
        "relative_population": 0.828412551919389
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1c[nH+]c(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)CO[C@H]3F)c2)cn1",
        "std_free_energy": -5.000233173370361,
        "relative_population": 0.11666979597722159
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)CO[C@H]3F)c2)c[nH+]1",
        "std_free_energy": -4.246720314025879,
        "relative_population": 0.054917652103389406
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]