[
  {
    "molid": "mol3972",
    "smiles": "CNc1nc(C)c(C)nc1C(=N)N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1nc(C)c(C)nc1C(=N)N",
        "std_free_energy": -3.437243938446045,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1nc(C)c(C)nc1C(N)=[NH2+]",
        "std_free_energy": -9.196236610412598,
        "relative_population": 0.6547824603609016
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1[nH+]c(C)c(C)nc1C(=N)N",
        "std_free_energy": -7.287919521331787,
        "relative_population": 0.09712375303136057
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C[NH2+]c1nc(C)c(C)nc1C(=N)N",
        "std_free_energy": -8.037712097167969,
        "relative_population": 0.20556834251674905
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.43,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.43000030517578,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]