[
  {
    "molid": "mol7413",
    "smiles": "CSc1nccc(N(C)C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1nccc(N(C)C)n1",
        "std_free_energy": -5.871259689331055,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1nccc(N(C)C)[nH+]1",
        "std_free_energy": -1.3249022960662842,
        "relative_population": 0.20740692930805732
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1nc(N(C)C)cc[nH+]1",
        "std_free_energy": -1.932131052017212,
        "relative_population": 0.38066185506944633
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CSc1nccc([NH+](C)C)n1",
        "std_free_energy": -2.011075973510742,
        "relative_population": 0.41193121562249646
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.71,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.73,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]