[
  {
    "molid": "mol528",
    "smiles": "N#Cc1ccc(C(F)(F)F)nc1O[C@H](CCN)c1ccno1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1ccc(C(F)(F)F)nc1O[C@H](CCN)c1ccno1",
        "std_free_energy": -3.170586347579956,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N#Cc1ccc(C(F)(F)F)nc1O[C@H](CC[NH3+])c1ccno1",
        "std_free_energy": -8.079524040222168,
        "relative_population": 0.9923494335915293
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]