[
  {
    "molid": "mol7099",
    "smiles": "CNc1c(C)nc(SC)nc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1c(C)nc(SC)nc1N",
        "std_free_energy": -5.766151428222656,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1c(C)nc(SC)nc1[NH3+]",
        "std_free_energy": -1.7661380767822266,
        "relative_population": 0.2484287414558224
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1c(C)nc(SC)[nH+]c1N",
        "std_free_energy": -1.2122958898544312,
        "relative_population": 0.14278126770750485
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1c(N)nc(SC)[nH+]c1C",
        "std_free_energy": -1.7139261960983276,
        "relative_population": 0.23579061084847974
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C[NH2+]c1c(C)nc(SC)nc1N",
        "std_free_energy": -2.1725587844848633,
        "relative_population": 0.3729993799881929
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.36,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.41,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]