[
  {
    "molid": "mol14639",
    "smiles": "O=[N+]([O-])c1cc(-c2ccccc2)nnc1NCCN1CCOCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1cc(-c2ccccc2)nnc1NCCN1CCOCC1",
        "std_free_energy": -6.899487495422363,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1cc(-c2ccccc2)nnc1NCC[NH+]1CCOCC1",
        "std_free_energy": -6.862941741943359,
        "relative_population": 0.9933789598935259
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=[N+]([O-])c1cc(-c2ccccc2)[nH+]nc1NCC[NH+]1CCOCC1",
        "std_free_energy": 9.472838401794434,
        "relative_population": 0.2133746622099969
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "O=[N+]([O-])c1cc(-c2ccccc2)n[nH+]c1NCC[NH+]1CCOCC1",
        "std_free_energy": 8.903679847717285,
        "relative_population": 0.3769860379357606
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "O=[N+]([O-])c1cc(-c2ccccc2)nnc1[NH2+]CC[NH+]1CCOCC1",
        "std_free_energy": 8.837323188781738,
        "relative_population": 0.4028502122300561
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.56,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.5599999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 0.2,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 0.200000002980232,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]