[
  {
    "molid": "mol21544",
    "smiles": "C[C@@]12COCC[C@H]1Oc1ccc(-c3cccnc3F)cc1[C@@]21COC(N)=N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@]12COCC[C@H]1Oc1ccc(-c3cccnc3F)cc1[C@@]21COC(N)=N1",
        "std_free_energy": -4.083337306976318,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@]12COCC[C@H]1Oc1ccc(-c3cccnc3F)cc1[C@@]21COC(N)=[NH+]1",
        "std_free_energy": -5.596333026885986,
        "relative_population": 0.8531817374786049
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@@]12COCC[C@H]1Oc1ccc(-c3ccc[nH+]c3F)cc1[C@@]21COC(N)=N1",
        "std_free_energy": -3.8365559577941895,
        "relative_population": 0.1468182625213951
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]