[
  {
    "molid": "mol8416",
    "smiles": "Nc1nc(N)c2c(n1)Nc1ccccc1S2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(N)c2c(n1)Nc1ccccc1S2",
        "std_free_energy": -7.160350799560547,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])c2c(n1)Nc1ccccc1S2",
        "std_free_energy": -1.5513445138931274,
        "relative_population": 0.2114186183300737
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc(N)c2c([nH+]1)Nc1ccccc1S2",
        "std_free_energy": -1.462852120399475,
        "relative_population": 0.19351359098178297
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])nc2c1Sc1ccccc1N2",
        "std_free_energy": -1.6950478553771973,
        "relative_population": 0.24409157996797418
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc2c(c(N)[nH+]1)Sc1ccccc1N2",
        "std_free_energy": -1.451458215713501,
        "relative_population": 0.1913212290698717
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Nc1nc(N)c2c(n1)[NH2+]c1ccccc1S2",
        "std_free_energy": -1.270519495010376,
        "relative_population": 0.1596549816502976
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.99,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]