[
  {
    "molid": "mol7100",
    "smiles": "CNc1nc(C)nc(SC)c1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1nc(C)nc(SC)c1N",
        "std_free_energy": -5.969054222106934,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]c1nc(C)nc(SC)c1N",
        "std_free_energy": -0.9366735816001892,
        "relative_population": 0.23753422939701135
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1nc(C)[nH+]c(SC)c1N",
        "std_free_energy": -0.7771437168121338,
        "relative_population": 0.20250850224873532
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1nc(C)nc(SC)c1[NH3+]",
        "std_free_energy": -1.119484782218933,
        "relative_population": 0.2851806780537638
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1[nH+]c(C)nc(SC)c1N",
        "std_free_energy": -1.082320213317871,
        "relative_population": 0.2747765903004896
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.97,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]