[
  {
    "molid": "mol16604",
    "smiles": "Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1c(OCC(F)(F)F)ccnc1C[S@+]([O-])c1nc2ccccc2[nH]1",
        "std_free_energy": -5.85809326171875,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1c(OCC(F)(F)F)cc[nH+]c1C[S@+]([O-])c1nc2ccccc2[nH]1",
        "std_free_energy": 0.25640368461608887,
        "relative_population": 0.31062337524086914
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1c(OCC(F)(F)F)ccnc1C[S@+]([O-])c1[nH]c2ccccc2[nH+]1",
        "std_free_energy": -0.5408028960227966,
        "relative_population": 0.6893766247591309
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1c(OCC(F)(F)F)cc[nH+]c1C[S@+]([O-])c1[nH]c2ccccc2[nH+]1",
        "std_free_energy": 11.301994323730469,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1c(OCC(F)(F)F)ccnc1C[S@+]([O-])c1nc2ccccc2[n-]1",
        "std_free_energy": 0.13050153851509094,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.78,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 11.16,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.58,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 4.01,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 4.22,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]