[
  {
    "molid": "mol9182",
    "smiles": "Cn1c(N)nncc1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c(N)nncc1=O",
        "std_free_energy": -7.204519271850586,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c([NH3+])nncc1=O",
        "std_free_energy": 2.477638006210327,
        "relative_population": 0.25334149420350677
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1c(N)[nH+]ncc1=O",
        "std_free_energy": 1.843865990638733,
        "relative_population": 0.47747431773502536
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1c(N)n[nH+]cc1=O",
        "std_free_energy": 2.416980504989624,
        "relative_population": 0.26918418806146793
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]