[
  {
    "molid": "mol17103",
    "smiles": "O=C(C1CCN(c2ccncc2F)CC1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(C1CCN(c2ccncc2F)CC1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1",
        "std_free_energy": -6.1616973876953125,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(C1CCN(c2cc[nH+]cc2F)CC1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1",
        "std_free_energy": -2.5603249073028564,
        "relative_population": 0.2295839156129866
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(C1CC[NH+](c2ccncc2F)CC1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1",
        "std_free_energy": -3.6585607528686523,
        "relative_population": 0.6884925197898343
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C(C1CCN(c2ccncc2F)CC1)N1CC[NH+](S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1",
        "std_free_energy": -1.5298429727554321,
        "relative_population": 0.08192356459717916
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]