[
  {
    "molid": "mol18394",
    "smiles": "O=C(CN1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cn3)c2)CC1)NC(c1ccc(F)cc1)c1ccc(F)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(CN1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cn3)c2)CC1)NC(c1ccc(F)cc1)c1ccc(F)cc1",
        "std_free_energy": -6.908659934997559,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(CN1CC[NH+](Cc2ccn(-c3ccc(C(F)(F)F)cn3)c2)CC1)NC(c1ccc(F)cc1)c1ccc(F)cc1",
        "std_free_energy": -8.367707252502441,
        "relative_population": 0.7228541177702665
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(C[NH+]1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cn3)c2)CC1)NC(c1ccc(F)cc1)c1ccc(F)cc1",
        "std_free_energy": -7.4007744789123535,
        "relative_population": 0.27486351207298404
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]