[
  {
    "molid": "mol4903",
    "smiles": "CSc1nc2cncnc2n1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1nc2cncnc2n1C",
        "std_free_energy": -7.237215042114258,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1nc2cnc[nH+]c2n1C",
        "std_free_energy": 1.8011820316314697,
        "relative_population": 0.40316983513067545
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1nc2c[nH+]cnc2n1C",
        "std_free_energy": 1.7002151012420654,
        "relative_population": 0.4460026218917694
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CSc1[nH+]c2cncnc2n1C",
        "std_free_energy": 2.784402847290039,
        "relative_population": 0.15082754297755507
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.98,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]