[
  {
    "molid": "mol4901",
    "smiles": "CNC(=O)c1ncnc2nc[nH]c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNC(=O)c1ncnc2nc[nH]c12",
        "std_free_energy": -7.118409156799316,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNC(=O)c1nc[nH+]c2nc[nH]c12",
        "std_free_energy": 3.770881414413452,
        "relative_population": 0.4137336879140923
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNC(=O)c1ncnc2[nH+]c[nH]c12",
        "std_free_energy": 3.997267007827759,
        "relative_population": 0.3299156143003613
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNC(=O)c1[nH+]cnc2nc[nH]c12",
        "std_free_energy": 4.2495574951171875,
        "relative_population": 0.25635069778554637
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CNC(=O)c1ncnc2nc[n-]c12",
        "std_free_energy": -1.6519230604171753,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.8999996,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]