[
  {
    "molid": "mol19797",
    "smiles": "COc1ccnc(C[S+]([O-])c2nc3cc(OCC(F)(F)F)ccc3[nH]2)c1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccnc(C[S@+]([O-])c2nc3cc(OCC(F)(F)F)ccc3[nH]2)c1C",
        "std_free_energy": -5.766731262207031,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc[nH+]c(C[S@+]([O-])c2nc3cc(OCC(F)(F)F)ccc3[nH]2)c1C",
        "std_free_energy": -1.0935962200164795,
        "relative_population": 0.630823852605597
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccnc(C[S@+]([O-])c2[nH]c3ccc(OCC(F)(F)F)cc3[nH+]2)c1C",
        "std_free_energy": -0.5578434467315674,
        "relative_population": 0.36917614739440296
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1cc[nH+]c(C[S@+]([O-])c2[nH]c3ccc(OCC(F)(F)F)cc3[nH+]2)c1C",
        "std_free_energy": 9.440321922302246,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1ccnc(C[S@+]([O-])c2nc3cc(OCC(F)(F)F)ccc3[n-]2)c1C",
        "std_free_energy": 1.382994532585144,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.51,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 4.97,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]