[
  {
    "molid": "mol17102",
    "smiles": "O=C(C1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(C1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1",
        "std_free_energy": -4.154916763305664,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(C1CCN(c2cc[nH+]cc2)CC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1",
        "std_free_energy": -8.026432991027832,
        "relative_population": 0.5930380102125385
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(C1CCN(c2ccncc2)CC1)N1CC[NH+](S(=O)(=O)c2ccc(Br)cc2)CC1",
        "std_free_energy": -5.77531623840332,
        "relative_population": 0.062435981917851276
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C(C1CC[NH+](c2ccncc2)CC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1",
        "std_free_energy": -7.483344078063965,
        "relative_population": 0.34452600786961024
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]