[
  {
    "molid": "mol29568",
    "smiles": "N=C(N)NC(=O)c1ncc(N)nc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N=C(N)NC(=O)c1ncc(N)nc1N",
        "std_free_energy": -4.566437721252441,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N=C(N)NC(=O)c1ncc(N)[nH+]c1N",
        "std_free_energy": -7.272655487060547,
        "relative_population": 0.09424357697252093
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "N=C(N)NC(=O)c1ncc(N)nc1[NH3+]",
        "std_free_energy": -8.21014404296875,
        "relative_population": 0.24065665053461208
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "N=C(N)NC(=O)c1ncc([NH3+])nc1N",
        "std_free_energy": -8.369453430175781,
        "relative_population": 0.28221822474549946
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "NC(=[NH2+])NC(=O)c1ncc(N)nc1N",
        "std_free_energy": -8.573219299316406,
        "relative_population": 0.3460026684907769
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.30000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]