[
  {
    "molid": "mol4077",
    "smiles": "Cn1ccc(N)nc1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1ccc(N)nc1=O",
        "std_free_energy": -6.8805999755859375,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1ccc([NH3+])nc1=O",
        "std_free_energy": -0.9738290309906006,
        "relative_population": 0.3017456662097879
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1ccc(N)[nH+]c1=O",
        "std_free_energy": -1.8128279447555542,
        "relative_population": 0.6982543337902121
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.48,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.52,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]