[
  {
    "molid": "mol2889",
    "smiles": "CN(CCC(=O)N1CCN(c2ccc(F)c(F)c2)CC1)CCC1c2ccccc2-c2ccccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(CCC(=O)N1CCN(c2ccc(F)c(F)c2)CC1)CCC1c2ccccc2-c2ccccc21",
        "std_free_energy": -3.254671335220337,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](CCC(=O)N1CCN(c2ccc(F)c(F)c2)CC1)CCC1c2ccccc2-c2ccccc21",
        "std_free_energy": -8.907923698425293,
        "relative_population": 0.945342015120851
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(CCC(=O)N1CC[NH+](c2ccc(F)c(F)c2)CC1)CCC1c2ccccc2-c2ccccc21",
        "std_free_energy": -6.057472229003906,
        "relative_population": 0.054657984879148976
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]