[
  {
    "molid": "mol8314",
    "smiles": "Cc1ncc2nc(S)n(C)c2n1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1ncc2nc(S)n(C)c2n1",
        "std_free_energy": -5.85980224609375,
        "relative_population": 0.9969533499707376
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ncc2[nH+]c(S)n(C)c2n1",
        "std_free_energy": 4.142646789550781,
        "relative_population": 0.10872034704116214
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1ncc2nc(S)n(C)c2[nH+]1",
        "std_free_energy": 2.897613525390625,
        "relative_population": 0.3775912366816982
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1nc2c(c[nH+]1)nc(S)n2C",
        "std_free_energy": 2.5898327827453613,
        "relative_population": 0.513676129549351
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ncc2nc([S-])n(C)c2n1",
        "std_free_energy": -3.369795799255371,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.66,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.61,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.82,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.87,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]