[
  {
    "molid": "mol2838",
    "smiles": "COC(=O)Cn1c(CN2CCC(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)Cn1c(CN2CCC(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C",
        "std_free_energy": -5.317519664764404,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC(=O)Cn1c(C[NH+]2CCC(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C",
        "std_free_energy": -7.00762414932251,
        "relative_population": 0.9787193430435831
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]