[
  {
    "molid": "mol19679",
    "smiles": "NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cc(F)cc(F)c21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cc(F)cc(F)c21",
        "std_free_energy": -6.47535514831543,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2cc[nH+]c(C(F)F)c2)c2cc(F)cc(F)c21",
        "std_free_energy": -1.3798692226409912,
        "relative_population": 0.13478127640992743
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC1=[NH+][C@@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cc(F)cc(F)c21",
        "std_free_energy": -3.145781993865967,
        "relative_population": 0.7880535630958444
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NC1=N[C@@](c2cccc(-c3cnc[nH+]c3)c2)(c2ccnc(C(F)F)c2)c2cc(F)cc(F)c21",
        "std_free_energy": -0.822163999080658,
        "relative_population": 0.07716516049422806
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]