[
  {
    "molid": "mol18893",
    "smiles": "O=[N+]([O-])c1nccn1CCCNc1nc(-c2ccccc2)nc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1nccn1CCCNc1nc(-c2ccccc2)nc2ccccc12",
        "std_free_energy": -6.137619495391846,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1nccn1CCCNc1nc(-c2ccccc2)[nH+]c2ccccc12",
        "std_free_energy": -3.127389907836914,
        "relative_population": 0.31042604068873086
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1[nH+]ccn1CCCNc1nc(-c2ccccc2)nc2ccccc12",
        "std_free_energy": -2.1790108680725098,
        "relative_population": 0.1202492460362241
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1nccn1CCC[NH2+]c1nc(-c2ccccc2)nc2ccccc12",
        "std_free_energy": -3.3626346588134766,
        "relative_population": 0.3927567367423766
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1nccn1CCCNc1[nH+]c(-c2ccccc2)nc2ccccc12",
        "std_free_energy": -2.56315016746521,
        "relative_population": 0.17656797653266842
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.06,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]