[
  {
    "molid": "mol32056",
    "smiles": "O=C(C1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)c2ccc(I)cc2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(C1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)c2ccc(I)cc2)CC1",
        "std_free_energy": -4.082551002502441,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(C1CCN(c2ccncc2)CC1)N1CC[NH+](S(=O)(=O)c2ccc(I)cc2)CC1",
        "std_free_energy": -5.6586995124816895,
        "relative_population": 0.0666262631228985
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C(C1CC[NH+](c2ccncc2)CC1)N1CCN(S(=O)(=O)c2ccc(I)cc2)CC1",
        "std_free_energy": -7.208465099334717,
        "relative_population": 0.3138340766242624
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O=C(C1CCN(c2cc[nH+]cc2)CC1)N1CCN(S(=O)(=O)c2ccc(I)cc2)CC1",
        "std_free_energy": -7.854282379150391,
        "relative_population": 0.5986527463160503
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]