[
  {
    "molid": "mol1588",
    "smiles": "N#Cc1ccc(N)nc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1ccc(N)nc1",
        "std_free_energy": -7.976770401000977,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#Cc1ccc([NH3+])nc1",
        "std_free_energy": 1.0550997257232666,
        "relative_population": 0.4454167201668458
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N#Cc1ccc(N)[nH+]c1",
        "std_free_energy": 0.8358930349349976,
        "relative_population": 0.5545832798331543
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.41,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.41000008583069,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.46,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]