[
  {
    "molid": "mol7606",
    "smiles": "NNc1nc(=O)cn[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NNc1nc(=O)cn[nH]1",
        "std_free_energy": -5.937286376953125,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NNc1nc(=O)c[nH+][nH]1",
        "std_free_energy": -0.7030551433563232,
        "relative_population": 0.3001534798204411
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N[NH2+]c1nc(=O)cn[nH]1",
        "std_free_energy": -0.075827956199646,
        "relative_population": 0.16030315737413425
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]Nc1nc(=O)cn[nH]1",
        "std_free_energy": 0.578212559223175,
        "relative_population": 0.08334813560296078
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "NNc1[nH]ncc(=O)[nH+]1",
        "std_free_energy": -1.121682047843933,
        "relative_population": 0.45619522720246386
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NNc1nc(=O)cn[n-]1",
        "std_free_energy": -0.9445358514785767,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.73,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]