[
  {
    "molid": "mol19683",
    "smiles": "NC1=NC(c2cccc(-c3cncnc3)c2)(c2ccnc(C3CC3)c2)c2cccc(F)c21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2ccnc(C3CC3)c2)c2cccc(F)c21",
        "std_free_energy": -6.186643600463867,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC1=[NH+][C@@](c2cccc(-c3cncnc3)c2)(c2ccnc(C3CC3)c2)c2cccc(F)c21",
        "std_free_energy": -4.262270927429199,
        "relative_population": 0.668010774165046
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC1=N[C@@](c2cccc(-c3cnc[nH+]c3)c2)(c2ccnc(C3CC3)c2)c2cccc(F)c21",
        "std_free_energy": -1.8854650259017944,
        "relative_population": 0.062022573089299024
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2cc[nH+]c(C3CC3)c2)c2cccc(F)c21",
        "std_free_energy": -3.356265068054199,
        "relative_population": 0.269966652745655
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]