[
  {
    "molid": "mol7656",
    "smiles": "CNC(=N)Nc1nn(C)nc1C(=O)NC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNC(=N)Nc1nn(C)nc1C(=O)NC",
        "std_free_energy": -4.637847900390625,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNC(=[NH2+])Nc1nn(C)nc1C(=O)NC",
        "std_free_energy": -7.6476521492004395,
        "relative_population": 0.681595156244371
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNC(=N)Nc1nn(C)[nH+]c1C(=O)NC",
        "std_free_energy": -6.025335311889648,
        "relative_population": 0.13457464570258373
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNC(=N)Nc1[nH+]n(C)nc1C(=O)NC",
        "std_free_energy": -6.337228775024414,
        "relative_population": 0.18383019805304535
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.97,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]