[
  {
    "molid": "mol2785",
    "smiles": "CC(C)(C)Cn1c(CN2C(=O)CC3(CCNCC3)C2=O)cc2cnc(C#N)nc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)Cn1c(CN2C(=O)CC3(CCNCC3)C2=O)cc2cnc(C#N)nc21",
        "std_free_energy": -3.2058258056640625,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)(C)Cn1c(CN2C(=O)CC3(CC[NH2+]CC3)C2=O)cc2cnc(C#N)nc21",
        "std_free_energy": -8.457195281982422,
        "relative_population": 0.9618672065406259
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]