[
  {
    "molid": "mol18894",
    "smiles": "O=[N+]([O-])c1ncn(CCCNc2ccnc3cc(Cl)ccc23)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1ncn(CCCNc2ccnc3cc(Cl)ccc23)n1",
        "std_free_energy": -4.982178688049316,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ncn(CCC[NH2+]c2ccnc3cc(Cl)ccc23)n1",
        "std_free_energy": -7.061431407928467,
        "relative_population": 0.29756989645287085
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ncn(CCCNc2cc[nH+]c3cc(Cl)ccc23)n1",
        "std_free_energy": -7.787376403808594,
        "relative_population": 0.6149827012304692
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1nn(CCCNc2ccnc3cc(Cl)ccc23)c[nH+]1",
        "std_free_energy": -5.413365840911865,
        "relative_population": 0.057258927917524814
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.31,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]