[
  {
    "molid": "mol4840",
    "smiles": "Cn1c(=O)c2ncc(O)nc2n(C)c1=O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cn1c(=O)c2ncc(O)nc2n(C)c1=O",
        "std_free_energy": -6.024031639099121,
        "relative_population": 0.9999999245679833
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c(=O)c2[nH+]cc(O)nc2n(C)c1=O",
        "std_free_energy": 10.92349910736084,
        "relative_population": 0.5033821543772433
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1c(=O)c2ncc(O)[nH+]c2n(C)c1=O",
        "std_free_energy": 10.937027931213379,
        "relative_population": 0.4966178456227568
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1c(=O)c2ncc([O-])nc2n(C)c1=O",
        "std_free_energy": -3.8325228691101074,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.47,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -2.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]