[
  {
    "molid": "mol19817",
    "smiles": "COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)COCC(N)=N3)c2)cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)COCC(N)=N3)c2)cn1",
        "std_free_energy": -4.6961164474487305,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1c[nH+]c(C(=O)Nc2ccc(F)c([C@]3(C)COCC(N)=N3)c2)cn1",
        "std_free_energy": -6.854128837585449,
        "relative_population": 0.15754619050312976
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)COCC(N)=[NH+]3)c2)cn1",
        "std_free_energy": -8.323389053344727,
        "relative_population": 0.6846987113530613
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)COCC(N)=N3)c2)c[nH+]1",
        "std_free_energy": -6.855453968048096,
        "relative_population": 0.157755098143809
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]