[
  {
    "molid": "mol2776",
    "smiles": "CC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCC(F)(F)CC3)cc2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCC(F)(F)CC3)cc2)CC1",
        "std_free_energy": -6.727116584777832,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)[nH+]c4n3CCC3CCC(F)(F)CC3)cc2)CC1",
        "std_free_energy": 1.8460288047790527,
        "relative_population": 0.13865188765500555
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)N1CC[NH+](c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCC(F)(F)CC3)cc2)CC1",
        "std_free_energy": 0.2403486967086792,
        "relative_population": 0.6906591935979377
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(=O)N1CCN(c2ccc(OCc3cc4c[nH+]c(C#N)nc4n3CCC3CCC(F)(F)CC3)cc2)CC1",
        "std_free_energy": 1.6381524801254272,
        "relative_population": 0.1706889187470568
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]