[
  {
    "molid": "mol16605",
    "smiles": "COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccnc(C[S@@+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC",
        "std_free_energy": -5.633472442626953,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc[nH+]c(C[S@@+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC",
        "std_free_energy": -0.3940203785896301,
        "relative_population": 0.5035834741949049
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccnc(C[S@@+]([O-])c2[nH]c3ccc(OC(F)F)cc3[nH+]2)c1OC",
        "std_free_energy": -0.37968623638153076,
        "relative_population": 0.49641652580509504
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1cc[nH+]c(C[S@@+]([O-])c2[nH]c3ccc(OC(F)F)cc3[nH+]2)c1OC",
        "std_free_energy": 9.406742095947266,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.19,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.69,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.04,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 3.92,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 3.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 3.83,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]