[
  {
    "molid": "mol17100",
    "smiles": "O=C(C1CCN(c2ccncn2)CC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(C1CCN(c2ccncn2)CC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1",
        "std_free_energy": -5.828106880187988,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(C1CCN(c2ccncn2)CC1)N1CC[NH+](S(=O)(=O)c2ccc(Br)cc2)CC1",
        "std_free_energy": -0.9860473871231079,
        "relative_population": 0.1454006069980048
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(C1CCN(c2cc[nH+]cn2)CC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1",
        "std_free_energy": -1.5228590965270996,
        "relative_population": 0.2487142007680768
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C(C1CC[NH+](c2ccncn2)CC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1",
        "std_free_energy": -1.635280728340149,
        "relative_population": 0.27830735068265733
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O=C(C1CCN(c2ccnc[nH+]2)CC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1",
        "std_free_energy": -1.7982803583145142,
        "relative_population": 0.32757784155126113
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]