[
  {
    "molid": "mol2832",
    "smiles": "CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCCC1CCN(C)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCCC1CCN(C)CC1",
        "std_free_energy": -3.840914487838745,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNC(=O)c1c([NH2+]CC2CCC3(CCC3)CC2)nc(C#N)nc1OCCC1CCN(C)CC1",
        "std_free_energy": -6.4979472160339355,
        "relative_population": 0.13950783376540035
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCCC1CC[NH+](C)CC1",
        "std_free_energy": -8.273543357849121,
        "relative_population": 0.8236262916841167
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]