[
  {
    "molid": "mol8292",
    "smiles": "CSc1nc2cnc(C)nc2n1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1nc2cnc(C)nc2n1C",
        "std_free_energy": -7.0846638679504395,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1[nH+]c2cnc(C)nc2n1C",
        "std_free_energy": 0.689913272857666,
        "relative_population": 0.22525564590818759
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1nc2cnc(C)[nH+]c2n1C",
        "std_free_energy": 0.2125551402568817,
        "relative_population": 0.36306943386925383
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CSc1nc2c[nH+]c(C)nc2n1C",
        "std_free_energy": 0.08691522479057312,
        "relative_population": 0.4116749202225586
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.78,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.83,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]