[
  {
    "molid": "mol7989",
    "smiles": "CSc1nc2ccncc2n1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1nc2ccncc2n1C",
        "std_free_energy": -6.155098915100098,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1[nH+]c2ccncc2n1C",
        "std_free_energy": -1.487221598625183,
        "relative_population": 0.37934616272774624
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1nc2cc[nH+]cc2n1C",
        "std_free_energy": -1.9795459508895874,
        "relative_population": 0.6206538372722539
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]