[
  {
    "molid": "mol8316",
    "smiles": "Cn1cnc2c(S)ncnc21",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cn1cnc2c(S)ncnc21",
        "std_free_energy": -6.2427659034729,
        "relative_population": 0.9998341307124083
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1cnc2c(S)[nH+]cnc21",
        "std_free_energy": 8.898161888122559,
        "relative_population": 0.14791913940851256
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1c[nH+]c2c(S)ncnc21",
        "std_free_energy": 7.646275520324707,
        "relative_population": 0.5172633557132661
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cn1cnc2c(S)nc[nH+]c21",
        "std_free_energy": 8.084424018859863,
        "relative_population": 0.333753814336402
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1cnc2c([S-])ncnc21",
        "std_free_energy": -4.146371841430664,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.96,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.42,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]