[
  {
    "molid": "mol18900",
    "smiles": "O=[N+]([O-])c1ncn(CCCCNc2ccnc3cccnc23)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1ncn(CCCCNc2ccnc3cccnc23)n1",
        "std_free_energy": -4.942124843597412,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ncn(CCCCNc2ccnc3cccnc23)[nH+]1",
        "std_free_energy": -4.3415679931640625,
        "relative_population": 0.06591870410128695
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ncn(CCCCNc2ccnc3ccc[nH+]c23)n1",
        "std_free_energy": -5.521938323974609,
        "relative_population": 0.2146035897223954
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1nn(CCCCNc2ccnc3cccnc23)c[nH+]1",
        "std_free_energy": -4.578060150146484,
        "relative_population": 0.08350565747329042
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ncn(CCCCNc2cc[nH+]c3cccnc23)n1",
        "std_free_energy": -6.163987159729004,
        "relative_population": 0.4078263182935458
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ncn(CCCC[NH2+]c2ccnc3cccnc23)n1",
        "std_free_energy": -5.583130359649658,
        "relative_population": 0.22814573040948144
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.81,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]