[
  {
    "molid": "mol7671",
    "smiles": "Cc1nnc(C)n1NCC(C)([N+](=O)[O-])[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nnc(C)n1NCC(C)([N+](=O)[O-])[N+](=O)[O-]",
        "std_free_energy": -6.15108585357666,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nnc(C)n1[NH2+]CC(C)([N+](=O)[O-])[N+](=O)[O-]",
        "std_free_energy": 2.3498098850250244,
        "relative_population": 0.7659149137677439
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1n[nH+]c(C)n1NCC(C)([N+](=O)[O-])[N+](=O)[O-]",
        "std_free_energy": 3.535196304321289,
        "relative_population": 0.23408508623225607
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]