[
  {
    "molid": "mol17170",
    "smiles": "Cc1cc(C)nc(Nc2cc(NC[C@@H](N)C(F)(F)F)cnc2C(N)=O)c1",
    "microspecies": [
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc(C)nc(Nc2cc(NC[C@@H]([NH3+])C(F)(F)F)cnc2C(N)=O)c1",
        "std_free_energy": -6.701573848724365,
        "relative_population": 0.7716014057005142
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1cc(C)[nH+]c(Nc2cc(NC[C@@H](N)C(F)(F)F)cnc2C(N)=O)c1",
        "std_free_energy": -5.0046772956848145,
        "relative_population": 0.141397001832483
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cc1cc(C)[nH+]c(Nc2cc(NC[C@@H]([NH3+])C(F)(F)F)cnc2C(N)=O)c1",
        "std_free_energy": -3.017357349395752,
        "relative_population": 0.6850746417114353
      },
      {
        "id": "2_8",
        "charge": 2,
        "smiles": "Cc1cc(C)nc([NH2+]c2cc(NC[C@@H]([NH3+])C(F)(F)F)cnc2C(N)=O)c1",
        "std_free_energy": -2.041079044342041,
        "relative_population": 0.25807480719807
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]