[
  {
    "molid": "mol8035",
    "smiles": "CC(=O)N1CCNc2nc(N)nc(N)c21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)N1CCNc2nc(N)nc(N)c21",
        "std_free_energy": -6.752503395080566,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)N1CCNc2nc(N)nc([NH3+])c21",
        "std_free_energy": -2.971062183380127,
        "relative_population": 0.21905189530027075
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)N1CCNc2nc([NH3+])nc(N)c21",
        "std_free_energy": -2.7812278270721436,
        "relative_population": 0.18117697396362517
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(=O)N1CCNc2[nH+]c(N)nc(N)c21",
        "std_free_energy": -2.851228713989258,
        "relative_population": 0.19431395917116967
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(=O)N1CC[NH2+]c2nc(N)nc(N)c21",
        "std_free_energy": -2.917365074157715,
        "relative_population": 0.20759966910081937
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CC(=O)N1CCNc2nc(N)[nH+]c(N)c21",
        "std_free_energy": -2.869300603866577,
        "relative_population": 0.19785750246411501
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]