[
  {
    "molid": "mol7673",
    "smiles": "CCCc1nnc(CCC)n1NCC(C)([N+](=O)[O-])[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCc1nnc(CCC)n1NCC(C)([N+](=O)[O-])[N+](=O)[O-]",
        "std_free_energy": -6.101412773132324,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCc1n[nH+]c(CCC)n1NCC(C)([N+](=O)[O-])[N+](=O)[O-]",
        "std_free_energy": 3.1420013904571533,
        "relative_population": 0.19945631186593776
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCc1nnc(CCC)n1[NH2+]CC(C)([N+](=O)[O-])[N+](=O)[O-]",
        "std_free_energy": 1.752305507659912,
        "relative_population": 0.8005436881340623
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]