[
  {
    "molid": "mol18897",
    "smiles": "O=[N+]([O-])c1ncn(CCCNc2nc(-c3ccccc3)nc3ccccc23)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1ncn(CCCNc2nc(-c3ccccc3)nc3ccccc23)n1",
        "std_free_energy": -6.307923316955566,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ncn(CCCNc2nc(-c3ccccc3)[nH+]c3ccccc23)n1",
        "std_free_energy": -2.509096145629883,
        "relative_population": 0.2891737387428753
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ncn(CCCNc2nc(-c3ccccc3)nc3ccccc23)[nH+]1",
        "std_free_energy": -1.3122892379760742,
        "relative_population": 0.08737601105637906
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1nn(CCCNc2nc(-c3ccccc3)nc3ccccc23)c[nH+]1",
        "std_free_energy": -2.015674591064453,
        "relative_population": 0.17655035357027957
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ncn(CCC[NH2+]c2nc(-c3ccccc3)nc3ccccc23)n1",
        "std_free_energy": -2.5315403938293457,
        "relative_population": 0.29573740869478565
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ncn(CCCNc2[nH+]c(-c3ccccc3)nc3ccccc23)n1",
        "std_free_energy": -1.8604238033294678,
        "relative_population": 0.1511624879356805
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.06,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]