[
  {
    "molid": "mol17106",
    "smiles": "O=C(N1CCN(c2ccncc2Cl)CC1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(N1CCN(c2ccncc2Cl)CC1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1",
        "std_free_energy": -5.62993049621582,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(N1CCN(c2cc[nH+]cc2Cl)CC1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1",
        "std_free_energy": -4.9182963371276855,
        "relative_population": 0.5187891941090964
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CC[NH+](c2ccncc2Cl)CC1",
        "std_free_energy": -4.541702747344971,
        "relative_population": 0.3559904959824535
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C(N1CCN(c2ccncc2Cl)CC1)N1CC[NH+](S(=O)(=O)c2ccc(Cl)cc2)CC1",
        "std_free_energy": -3.496873378753662,
        "relative_population": 0.1252203099084501
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]