[
  {
    "molid": "mol17098",
    "smiles": "Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1",
        "std_free_energy": -6.673725128173828,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc([NH+]3CCOCC3)n2)cn1",
        "std_free_energy": -4.6159563064575195,
        "relative_population": 0.529783896102821
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1cc(C(F)(F)F)c(-c2cc([NH+]3CCOCC3)nc(N3CCOCC3)n2)cn1",
        "std_free_energy": -4.13665771484375,
        "relative_population": 0.32805149354597046
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]