[
  {
    "molid": "mol35923",
    "smiles": "O=[N+]([O-])c1ccc(NN=C(c2ccccn2)c2ccccn2)nc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ccc(NN=C(c2ccccn2)c2cccc[nH+]2)nc1",
        "std_free_energy": -1.1361669301986694,
        "relative_population": 0.5900760476948534
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ccc([NH2+]N=C(c2ccccn2)c2ccccn2)nc1",
        "std_free_energy": 0.21449317038059235,
        "relative_population": 0.15287052517041572
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ccc(N[NH+]=C(c2ccccn2)c2ccccn2)nc1",
        "std_free_energy": 0.6982096433639526,
        "relative_population": 0.09424283944928247
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ccc(NN=C(c2ccccn2)c2ccccn2)[nH+]c1",
        "std_free_energy": 0.1514970064163208,
        "relative_population": 0.16281058768544834
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=[N+]([O-])c1ccc(NN=C(c2cccc[nH+]2)c2cccc[nH+]2)nc1",
        "std_free_energy": 7.285127639770508,
        "relative_population": 0.4545656696962604
      },
      {
        "id": "2_7",
        "charge": 2,
        "smiles": "O=[N+]([O-])c1ccc(NN=C(c2ccccn2)c2cccc[nH+]2)[nH+]c1",
        "std_free_energy": 7.274152755737305,
        "relative_population": 0.4595819514116807
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "O=[N+]([O-])c1ccc(N[NH+]=C(c2cccc[nH+]2)c2cccc[nH+]2)nc1",
        "std_free_energy": 11.632468223571777,
        "relative_population": 0.0827462128990323
      },
      {
        "id": "3_2",
        "charge": 3,
        "smiles": "O=[N+]([O-])c1ccc([NH2+][NH+]=C(c2ccccn2)c2cccc[nH+]2)nc1",
        "std_free_energy": 11.66930866241455,
        "relative_population": 0.0797532751709926
      },
      {
        "id": "3_4",
        "charge": 3,
        "smiles": "O=[N+]([O-])c1ccc(N[NH+]=C(c2ccccn2)c2cccc[nH+]2)[nH+]c1",
        "std_free_energy": 11.591833114624023,
        "relative_population": 0.08617786486518589
      },
      {
        "id": "3_5",
        "charge": 3,
        "smiles": "O=[N+]([O-])c1ccc([NH2+][NH+]=C(c2ccccn2)c2ccccn2)[nH+]c1",
        "std_free_energy": 12.100231170654297,
        "relative_population": 0.051832392961086805
      },
      {
        "id": "3_6",
        "charge": 3,
        "smiles": "O=[N+]([O-])c1ccc(NN=C(c2cccc[nH+]2)c2cccc[nH+]2)[nH+]c1",
        "std_free_energy": 9.757888793945312,
        "relative_population": 0.5393462064650832
      },
      {
        "id": "3_7",
        "charge": 3,
        "smiles": "O=[N+]([O-])c1ccc([NH2+]N=C(c2ccccn2)c2cccc[nH+]2)[nH+]c1",
        "std_free_energy": 11.039440155029297,
        "relative_population": 0.1497259040469574
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.75,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 0.959999978542328,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]