[
  {
    "molid": "mol19802",
    "smiles": "C[C@]1(c2cc(N)ccc2F)N=C(N)CO[C@H]1C(F)(F)F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@]1(c2cc(N)ccc2F)N=C(N)CO[C@H]1C(F)(F)F",
        "std_free_energy": -3.297666311264038,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@]1(c2cc([NH3+])ccc2F)N=C(N)CO[C@H]1C(F)(F)F",
        "std_free_energy": -5.04811954498291,
        "relative_population": 0.08402868291882186
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@]1(c2cc(N)ccc2F)[NH+]=C(N)CO[C@H]1C(F)(F)F",
        "std_free_energy": -7.436946392059326,
        "relative_population": 0.9159713170811781
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]