[
  {
    "molid": "mol2909",
    "smiles": "Cc1ccc(C)c(CN2C(=O)CCCC23CCN(c2cnc4ccccc4n2)CC3)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(C)c(CN2C(=O)CCCC23CCN(c2cnc4ccccc4n2)CC3)c1",
        "std_free_energy": -7.431550979614258,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(C)c(CN2C(=O)CCCC23CCN(c2cnc4ccccc4[nH+]2)CC3)c1",
        "std_free_energy": 0.15102621912956238,
        "relative_population": 0.30918465157763675
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc(C)c(CN2C(=O)CCCC23CCN(c2c[nH+]c4ccccc4n2)CC3)c1",
        "std_free_energy": 0.18726381659507751,
        "relative_population": 0.2981811175433262
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1ccc(C)c(CN2C(=O)CCCC23CC[NH+](c2cnc4ccccc4n2)CC3)c1",
        "std_free_energy": -0.08791357278823853,
        "relative_population": 0.39263423087903715
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]