[
  {
    "molid": "mol16237",
    "smiles": "CC(C)c1nnc2ccc(-c3ocnc3-c3ccc(F)cc3)cn12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)c1nnc2ccc(-c3ocnc3-c3ccc(F)cc3)cn12",
        "std_free_energy": -7.0666823387146,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)c1[nH+]nc2ccc(-c3ocnc3-c3ccc(F)cc3)cn12",
        "std_free_energy": 3.4759604930877686,
        "relative_population": 0.38353292954277873
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)c1nnc2ccc(-c3oc[nH+]c3-c3ccc(F)cc3)cn12",
        "std_free_energy": 4.040722370147705,
        "relative_population": 0.2180367454910339
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)c1n[nH+]c2ccc(-c3ocnc3-c3ccc(F)cc3)cn12",
        "std_free_energy": 3.4378533363342285,
        "relative_population": 0.39843032496618747
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.86,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]