[
  {
    "molid": "mol14995",
    "smiles": "CC(C)n1c(N)nc2ccc(C(=CC(N)=O)c3cccc(F)c3F)cc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)n1c(N)nc2ccc(C(=CC(N)=O)c3cccc(F)c3F)cc21",
        "std_free_energy": -5.57553243637085,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)n1c(N)[nH+]c2ccc(C(=CC(N)=O)c3cccc(F)c3F)cc21",
        "std_free_energy": -5.828242301940918,
        "relative_population": 0.7847692872022801
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)n1c([NH3+])nc2ccc(C(=CC(N)=O)c3cccc(F)c3F)cc21",
        "std_free_energy": -4.534563064575195,
        "relative_population": 0.21523071279771983
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.6999998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.69999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]