[
  {
    "molid": "mol19688",
    "smiles": "NC1=N[C@](c2ccncc2)(c2cccc(-c3cncnc3)c2)c2cccc(F)c21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC1=N[C@](c2ccncc2)(c2cccc(-c3cncnc3)c2)c2cccc(F)c21",
        "std_free_energy": -6.525724411010742,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC1=N[C@](c2cc[nH+]cc2)(c2cccc(-c3cncnc3)c2)c2cccc(F)c21",
        "std_free_energy": -3.1162571907043457,
        "relative_population": 0.3537286227412808
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC1=[NH+][C@](c2ccncc2)(c2cccc(-c3cncnc3)c2)c2cccc(F)c21",
        "std_free_energy": -3.5680344104766846,
        "relative_population": 0.5557437109719316
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NC1=N[C@](c2ccncc2)(c2cccc(-c3cnc[nH+]c3)c2)c2cccc(F)c21",
        "std_free_energy": -1.753382682800293,
        "relative_population": 0.09052766628678757
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]