[
  {
    "molid": "mol2521",
    "smiles": "Cn1ccnc1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1ccnc1C(=O)O",
        "std_free_energy": -5.093289375305176,
        "relative_population": 0.05898916514805179
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cn1cc[nH+]c1C(=O)[O-]",
        "std_free_energy": -7.862890243530273,
        "relative_population": 0.9410108348519481
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1cc[nH+]c1C(=O)O",
        "std_free_energy": 3.721717596054077,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1ccnc1C(=O)[O-]",
        "std_free_energy": -9.429320335388184,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.25,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.53,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]