[
  {
    "molid": "mol7670",
    "smiles": "CCc1nnc(CC)n1NCC(C)([N+](=O)[O-])[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1nnc(CC)n1NCC(C)([N+](=O)[O-])[N+](=O)[O-]",
        "std_free_energy": -6.001224040985107,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1nnc(CC)n1[NH2+]CC(C)([N+](=O)[O-])[N+](=O)[O-]",
        "std_free_energy": 2.068943977355957,
        "relative_population": 0.7915808789092008
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCc1n[nH+]c(CC)n1NCC(C)([N+](=O)[O-])[N+](=O)[O-]",
        "std_free_energy": 3.4034249782562256,
        "relative_population": 0.20841912109079921
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.57,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]