[
  {
    "molid": "mol2890",
    "smiles": "CN(CCC(=O)N1CCN(c2ccc(F)c(F)c2)CC1)CCC1c2ccccc2Oc2ccccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(CCC(=O)N1CCN(c2ccc(F)c(F)c2)CC1)CCC1c2ccccc2Oc2ccccc21",
        "std_free_energy": -2.9345922470092773,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(CCC(=O)N1CC[NH+](c2ccc(F)c(F)c2)CC1)CCC1c2ccccc2Oc2ccccc21",
        "std_free_energy": -6.36828088760376,
        "relative_population": 0.0665125299900361
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](CCC(=O)N1CCN(c2ccc(F)c(F)c2)CC1)CCC1c2ccccc2Oc2ccccc21",
        "std_free_energy": -9.009818077087402,
        "relative_population": 0.9334874700099639
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]