[
  {
    "molid": "mol18891",
    "smiles": "O=[N+]([O-])c1ncn(CCCNc2c3ccccc3nc3ccccc23)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1ncn(CCCNc2c3ccccc3nc3ccccc23)n1",
        "std_free_energy": -4.410855770111084,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ncn(CCCNc2c3ccccc3[nH+]c3ccccc23)n1",
        "std_free_energy": -8.816315650939941,
        "relative_population": 0.6959684340131143
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ncn(CCC[NH2+]c2c3ccccc3nc3ccccc23)n1",
        "std_free_energy": -7.732254981994629,
        "relative_population": 0.2353899820846891
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]