[
  {
    "molid": "mol545",
    "smiles": "O=C([C@H]1CCCCN1)N1CCN(c2nc(NCc3ccc(Cl)cc3Cl)c3cccnc3n2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([C@H]1CCCCN1)N1CCN(c2nc(NCc3ccc(Cl)cc3Cl)c3cccnc3n2)CC1",
        "std_free_energy": -4.659191131591797,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C([C@H]1CCCC[NH2+]1)N1CCN(c2nc(NCc3ccc(Cl)cc3Cl)c3cccnc3n2)CC1",
        "std_free_energy": -8.410196304321289,
        "relative_population": 0.6890689535201604
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C([C@H]1CCCCN1)N1CC[NH+](c2nc(NCc3ccc(Cl)cc3Cl)c3cccnc3n2)CC1",
        "std_free_energy": -6.276258945465088,
        "relative_population": 0.08156530476328012
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O=C([C@H]1CCCCN1)N1CCN(c2nc([NH2+]Cc3ccc(Cl)cc3Cl)c3cccnc3n2)CC1",
        "std_free_energy": -6.4647064208984375,
        "relative_population": 0.09847980091157563
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]