[
  {
    "molid": "mol19685",
    "smiles": "NC1=NC(c2ccnc(C(F)(F)F)c2)(c2ccc(F)c(-c3cncnc3)c2)c2cccc(F)c21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC1=N[C@@](c2ccnc(C(F)(F)F)c2)(c2ccc(F)c(-c3cncnc3)c2)c2cccc(F)c21",
        "std_free_energy": -6.844757080078125,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC1=N[C@@](c2cc[nH+]c(C(F)(F)F)c2)(c2ccc(F)c(-c3cncnc3)c2)c2cccc(F)c21",
        "std_free_energy": 0.5472754240036011,
        "relative_population": 0.16797152002992505
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC1=[NH+][C@@](c2ccnc(C(F)(F)F)c2)(c2ccc(F)c(-c3cncnc3)c2)c2cccc(F)c21",
        "std_free_energy": -0.7722564339637756,
        "relative_population": 0.6284938855657888
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NC1=N[C@@](c2ccnc(C(F)(F)F)c2)(c2ccc(F)c(-c3cnc[nH+]c3)c2)c2cccc(F)c21",
        "std_free_energy": 0.3552338778972626,
        "relative_population": 0.20353459440428612
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]