[
  {
    "molid": "mol17104",
    "smiles": "O=C(N1CCC(c2ccncc2)CC1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(N1CCC(c2ccncc2)CC1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1",
        "std_free_energy": -5.591308116912842,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(N1CCC(c2cc[nH+]cc2)CC1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1",
        "std_free_energy": -2.395108938217163,
        "relative_population": 0.734324097473717
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(N1CCC(c2ccncc2)CC1)N1CC[NH+](S(=O)(=O)c2ccc(Cl)cc2)CC1",
        "std_free_energy": -1.3784356117248535,
        "relative_population": 0.265675902526283
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]