[
  {
    "molid": "mol8034",
    "smiles": "CC(=O)N1CCNc2nc(N(C)C)nc(N(C)C)c21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)N1CCNc2nc(N(C)C)nc(N(C)C)c21",
        "std_free_energy": -6.4004411697387695,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)N1CCNc2nc([NH+](C)C)nc(N(C)C)c21",
        "std_free_energy": -3.413146495819092,
        "relative_population": 0.25451999884931475
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)N1CCNc2[nH+]c(N(C)C)nc(N(C)C)c21",
        "std_free_energy": -2.630871534347534,
        "relative_population": 0.11640837144851593
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(=O)N1CCNc2nc(N(C)C)nc([NH+](C)C)c21",
        "std_free_energy": -3.6980690956115723,
        "relative_population": 0.33842483470116175
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(=O)N1CC[NH2+]c2nc(N(C)C)nc(N(C)C)c21",
        "std_free_energy": -2.7207398414611816,
        "relative_population": 0.12735427369067623
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CC(=O)N1CCNc2nc(N(C)C)[nH+]c(N(C)C)c21",
        "std_free_energy": -2.9693102836608887,
        "relative_population": 0.16329252131033128
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]