[
  {
    "molid": "mol19687",
    "smiles": "NC1=NC(c2ccncc2)(c2cccc(-c3cncc(F)c3)c2)c2cccc(F)c21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC1=N[C@](c2ccncc2)(c2cccc(-c3cncc(F)c3)c2)c2cccc(F)c21",
        "std_free_energy": -5.830315589904785,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC1=[NH+][C@](c2ccncc2)(c2cccc(-c3cncc(F)c3)c2)c2cccc(F)c21",
        "std_free_energy": -3.856231451034546,
        "relative_population": 0.5615356261938312
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC1=N[C@](c2ccncc2)(c2cccc(-c3c[nH+]cc(F)c3)c2)c2cccc(F)c21",
        "std_free_energy": -1.660499930381775,
        "relative_population": 0.062486072990873796
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NC1=N[C@](c2cc[nH+]cc2)(c2cccc(-c3cncc(F)c3)c2)c2cccc(F)c21",
        "std_free_energy": -3.455087661743164,
        "relative_population": 0.375978300815295
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]