[
  {
    "molid": "mol2777",
    "smiles": "CC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCCCC3)cc2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCCCC3)cc2)CC1",
        "std_free_energy": -6.755126953125,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)N1CCN(c2ccc(OCc3cc4c[nH+]c(C#N)nc4n3CCC3CCCCC3)cc2)CC1",
        "std_free_energy": 1.8284854888916016,
        "relative_population": 0.135868743661954
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)[nH+]c4n3CCC3CCCCC3)cc2)CC1",
        "std_free_energy": 1.8292226791381836,
        "relative_population": 0.13576861945913832
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(=O)N1CC[NH+](c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCCCC3)cc2)CC1",
        "std_free_energy": 0.14937573671340942,
        "relative_population": 0.7283626368789078
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]