[
  {
    "molid": "mol19681",
    "smiles": "NC1=NC(c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21",
        "std_free_energy": -6.916867256164551,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC1=[NH+][C@@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21",
        "std_free_energy": -2.085106134414673,
        "relative_population": 0.6491193958507134
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC1=N[C@@](c2cccc(-c3cnc[nH+]c3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21",
        "std_free_energy": -0.5610447525978088,
        "relative_population": 0.14139470233018672
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2cc[nH+]c(C(F)F)c2)c2cccc(F)c21",
        "std_free_energy": -0.9541459083557129,
        "relative_population": 0.20948590181909996
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]