[
  {
    "molid": "mol2805",
    "smiles": "CCCCC(=O)N1CCC(CNc2nc3c(s2)CCOc2ccc(F)cc2-3)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCC(=O)N1CCC(CNc2nc3c(s2)CCOc2ccc(F)cc2-3)CC1",
        "std_free_energy": -5.818504333496094,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCC(=O)N1CCC(C[NH2+]c2nc3c(s2)CCOc2ccc(F)cc2-3)CC1",
        "std_free_energy": -0.696944534778595,
        "relative_population": 0.6489500337337419
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCCC(=O)N1CCC(CNc2[nH+]c3c(s2)CCOc2ccc(F)cc2-3)CC1",
        "std_free_energy": -0.08251737803220749,
        "relative_population": 0.351049966266258
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.69,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]