[
  {
    "molid": "mol7076",
    "smiles": "NNc1ncnc(N)c1[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NNc1ncnc(N)c1[N+](=O)[O-]",
        "std_free_energy": -7.142240047454834,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NNc1ncnc([NH3+])c1[N+](=O)[O-]",
        "std_free_energy": 0.5497704744338989,
        "relative_population": 0.3492727582685348
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NNc1[nH+]cnc(N)c1[N+](=O)[O-]",
        "std_free_energy": 0.9771532416343689,
        "relative_population": 0.2278005332941899
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "N[NH2+]c1ncnc(N)c1[N+](=O)[O-]",
        "std_free_energy": 1.5332728624343872,
        "relative_population": 0.13062763193143542
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "NNc1nc[nH+]c(N)c1[N+](=O)[O-]",
        "std_free_energy": 0.9034808874130249,
        "relative_population": 0.24521680713147467
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.65000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]