[
  {
    "molid": "mol7404",
    "smiles": "CN(C)c1nccc(S)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1nccc(S)n1",
        "std_free_energy": -6.852744102478027,
        "relative_population": 0.8615458246374361
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CN(C)c1nc([S-])cc[nH+]1",
        "std_free_energy": -4.728652477264404,
        "relative_population": 0.10299048661736081
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1nccc(S)[nH+]1",
        "std_free_energy": 3.2584190368652344,
        "relative_population": 0.2131558823950123
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)c1nc(S)cc[nH+]1",
        "std_free_energy": 2.823572874069214,
        "relative_population": 0.3292673066402536
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH+](C)c1nccc(S)n1",
        "std_free_energy": 2.530796527862549,
        "relative_population": 0.4412652856186975
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)c1nccc([S-])n1",
        "std_free_energy": -3.2786364555358887,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.04,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.02,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.17,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]