[
  {
    "molid": "mol4878",
    "smiles": "CN(C)C(=O)c1ncnc2nc[nH]c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)C(=O)c1ncnc2nc[nH]c12",
        "std_free_energy": -6.121150970458984,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)C(=O)c1[nH+]cnc2nc[nH]c12",
        "std_free_energy": 5.075745582580566,
        "relative_population": 0.32501473344041054
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)C(=O)c1ncnc2[nH+]c[nH]c12",
        "std_free_energy": 5.235961437225342,
        "relative_population": 0.2768995099271157
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)C(=O)c1nc[nH+]c2nc[nH]c12",
        "std_free_energy": 4.87294864654541,
        "relative_population": 0.3980857566324737
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CN(C)C(=O)c1nc[nH+]c2[nH+]c[nH]c12",
        "std_free_energy": 16.4473819732666,
        "relative_population": 0.3870082967449256
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CN(C)C(=O)c1[nH+]c[nH+]c2nc[nH]c12",
        "std_free_energy": 16.586673736572266,
        "relative_population": 0.33668721976532634
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CN(C)C(=O)c1[nH+]cnc2[nH+]c[nH]c12",
        "std_free_energy": 16.784324645996094,
        "relative_population": 0.27630448348974795
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)C(=O)c1ncnc2nc[n-]c12",
        "std_free_energy": -2.9485490322113037,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.9000001,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 0.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]