[
  {
    "molid": "mol9640",
    "smiles": "Nc1nc(=O)c2ncc(=O)[nH]c2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(=O)c2ncc(=O)[nH]c2[nH]1",
        "std_free_energy": -6.013378143310547,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1nc(=O)c2ncc(=O)[n-]c2[nH]1",
        "std_free_energy": -3.4197371006011963,
        "relative_population": 0.29068144910173116
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Nc1nc(=O)c2ncc(=O)[nH]c2[n-]1",
        "std_free_energy": -4.311813831329346,
        "relative_population": 0.7093185508982689
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Nc1nc(=O)c2ncc(=O)[n-]c2[n-]1",
        "std_free_energy": 6.443213939666748,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.34,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.06,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]