[
  {
    "molid": "mol35738",
    "smiles": "O=C(Nc1ccccc1)c1[nH]c2ccccc2c1C1(c2c(C(=O)Nc3ccccc3)[nH]c3ccccc23)OC(=O)c2c([N+](=O)[O-])cccc21",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C([N-]c1ccccc1)c1[n-]c2ccccc2c1C1(c2c(C(=O)Nc3ccccc3)[n-]c3ccccc23)OC(=O)c2c([N+](=O)[O-])cccc21",
        "std_free_energy": 8.341743469238281,
        "relative_population": 0.3964458761235157
      },
      {
        "id": "-3_2",
        "charge": -3,
        "smiles": "O=C([N-]c1ccccc1)c1[n-]c2ccccc2c1C1(c2c(C(=O)[N-]c3ccccc3)[nH]c3ccccc23)OC(=O)c2c([N+](=O)[O-])cccc21",
        "std_free_energy": 7.921447277069092,
        "relative_population": 0.6035541238764844
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C(Nc1ccccc1)c1[n-]c2ccccc2c1C1(c2c(C(=O)Nc3ccccc3)[n-]c3ccccc23)OC(=O)c2c([N+](=O)[O-])cccc21",
        "std_free_energy": 7.7874531745910645,
        "relative_population": 0.25505930719345005
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C(Nc1ccccc1)c1[n-]c2ccccc2c1C1(c2c(C(=O)[N-]c3ccccc3)[nH]c3ccccc23)OC(=O)c2c([N+](=O)[O-])cccc21",
        "std_free_energy": 7.72307825088501,
        "relative_population": 0.2720187557962044
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C([N-]c1ccccc1)c1[n-]c2ccccc2c1C1(c2c(C(=O)Nc3ccccc3)[nH]c3ccccc23)OC(=O)c2c([N+](=O)[O-])cccc21",
        "std_free_energy": 7.612476348876953,
        "relative_population": 0.30383139354880395
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "O=C([N-]c1ccccc1)c1[nH]c2ccccc2c1C1(c2c(C(=O)[N-]c3ccccc3)[nH]c3ccccc23)OC(=O)c2c([N+](=O)[O-])cccc21",
        "std_free_energy": 8.198514938354492,
        "relative_population": 0.16909054346154176
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.8000001907349,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]