[
  {
    "molid": "mol7303",
    "smiles": "COc1ccc(Sc2cnc(N)nc2N)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(Sc2cnc(N)nc2N)cc1",
        "std_free_energy": -6.005420684814453,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(Sc2cnc([NH3+])nc2N)cc1",
        "std_free_energy": -2.71591854095459,
        "relative_population": 0.39847227100725313
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(Sc2c[nH+]c(N)nc2N)cc1",
        "std_free_energy": -2.027662515640259,
        "relative_population": 0.2002130174660511
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc(Sc2cnc(N)[nH+]c2N)cc1",
        "std_free_energy": -2.108429431915283,
        "relative_population": 0.21705457146942622
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1ccc(Sc2cnc(N)nc2[NH3+])cc1",
        "std_free_energy": -1.944629192352295,
        "relative_population": 0.18426014005726943
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.94,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.94000005722046,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]