[
  {
    "molid": "mol18799",
    "smiles": "NC1=NC(c2ccc(OC(F)F)cc2)(c2cccc(-c3cncnc3)c2)C2=NCC(F)(F)CN12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC1=N[C@](c2ccc(OC(F)F)cc2)(c2cccc(-c3cncnc3)c2)C2=NCC(F)(F)CN12",
        "std_free_energy": -4.644777297973633,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC1=N[C@](c2ccc(OC(F)F)cc2)(c2cccc(-c3cncnc3)c2)C2=[NH+]CC(F)(F)CN12",
        "std_free_energy": -4.997436046600342,
        "relative_population": 0.5367913961962875
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC1=[NH+][C@](c2ccc(OC(F)F)cc2)(c2cccc(-c3cncnc3)c2)C2=NCC(F)(F)CN21",
        "std_free_energy": -4.612015247344971,
        "relative_population": 0.36510637822922726
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NC1=N[C@](c2ccc(OC(F)F)cc2)(c2cccc(-c3cnc[nH+]c3)c2)C2=NCC(F)(F)CN12",
        "std_free_energy": -3.2978365421295166,
        "relative_population": 0.0981022255744853
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]