[
  {
    "molid": "mol19810",
    "smiles": "COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C4CC4)N=C(N)CO[C@@H]3F)c2)cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C4CC4)N=C(N)CO[C@@H]3F)c2)cn1",
        "std_free_energy": -5.339653968811035,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C4CC4)[NH+]=C(N)CO[C@@H]3F)c2)cn1",
        "std_free_energy": -6.776393413543701,
        "relative_population": 0.7857283206177499
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C4CC4)N=C(N)CO[C@@H]3F)c2)c[nH+]1",
        "std_free_energy": -4.159170150756836,
        "relative_population": 0.057362330327844484
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1c[nH+]c(C(=O)Nc2ccc(F)c([C@@]3(C4CC4)N=C(N)CO[C@@H]3F)c2)cn1",
        "std_free_energy": -5.165450572967529,
        "relative_population": 0.1569093490544056
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]