[
  {
    "molid": "mol17192",
    "smiles": "COCCCC/C(=N\\OCCN)c1ccc(C(F)(F)F)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COCCCC/C(=N\\OCCN)c1ccc(C(F)(F)F)cc1",
        "std_free_energy": -3.8023507595062256,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COCCCC/C(=N\\OCC[NH3+])c1ccc(C(F)(F)F)cc1",
        "std_free_energy": -7.751736164093018,
        "relative_population": 0.9837751773468234
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 9.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]