[
  {
    "molid": "mol7318",
    "smiles": "Nc1nc(N)c(-c2ccccc2)c(C(F)(F)F)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(N)c(-c2ccccc2)c(C(F)(F)F)n1",
        "std_free_energy": -7.455301284790039,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])nc(C(F)(F)F)c1-c1ccccc1",
        "std_free_energy": 1.0271726846694946,
        "relative_population": 0.3945560810787692
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])c(-c2ccccc2)c(C(F)(F)F)n1",
        "std_free_energy": 2.0423877239227295,
        "relative_population": 0.14295733774343325
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc(C(F)(F)F)c(-c2ccccc2)c(N)[nH+]1",
        "std_free_energy": 1.869645595550537,
        "relative_population": 0.16991331184399225
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc(N)c(-c2ccccc2)c(C(F)(F)F)[nH+]1",
        "std_free_energy": 1.326218843460083,
        "relative_population": 0.29257326933380523
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]