[
  {
    "molid": "mol16186",
    "smiles": "N[C@H]1C[C@@H](N2Cc3cnc(C(F)(F)F)nc3C2)CC[C@@H]1c1cc(F)c(F)cc1F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N[C@H]1C[C@@H](N2Cc3cnc(C(F)(F)F)nc3C2)CC[C@@H]1c1cc(F)c(F)cc1F",
        "std_free_energy": -2.911966323852539,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+][C@H]1C[C@@H](N2Cc3cnc(C(F)(F)F)nc3C2)CC[C@@H]1c1cc(F)c(F)cc1F",
        "std_free_energy": -8.806929588317871,
        "relative_population": 0.8580435497183937
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "N[C@H]1C[C@@H]([NH+]2Cc3cnc(C(F)(F)F)nc3C2)CC[C@@H]1c1cc(F)c(F)cc1F",
        "std_free_energy": -6.7292046546936035,
        "relative_population": 0.10743971739107155
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]