[
  {
    "molid": "mol8269",
    "smiles": "Sc1nc2cncnc2n1Cc1ccccc1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Sc1nc2cncnc2n1Cc1ccccc1",
        "std_free_energy": -6.114864349365234,
        "relative_population": 0.9999757460895774
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Sc1[nH+]c2cncnc2n1Cc1ccccc1",
        "std_free_energy": 5.891441345214844,
        "relative_population": 0.15063467118341922
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Sc1nc2cnc[nH+]c2n1Cc1ccccc1",
        "std_free_energy": 5.270402908325195,
        "relative_population": 0.28030994744314264
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Sc1nc2c[nH+]cnc2n1Cc1ccccc1",
        "std_free_energy": 4.562376499176025,
        "relative_population": 0.5690238536190105
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[S-]c1nc2cncnc2n1Cc1ccccc1",
        "std_free_energy": -3.706772804260254,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.16,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.11,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.69,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]