[
  {
    "molid": "mol19815",
    "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": -5.22517204284668,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "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": -4.85600471496582,
        "relative_population": 0.1024642400583635
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)[NH+]=C(N)CO[C@@H]3F)c2)cn1",
        "std_free_energy": -6.934867858886719,
        "relative_population": 0.8192399368610819
      },
      {
        "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": -4.586985111236572,
        "relative_population": 0.07829582308055469
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]