[
  {
    "molid": "mol15844",
    "smiles": "Nc1cn[nH]c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cn[nH]c1",
        "std_free_energy": -4.670702934265137,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1c[nH][nH+]c1",
        "std_free_energy": -1.0570982694625854,
        "relative_population": 0.13789867011743753
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1cn[nH]c1",
        "std_free_energy": -2.8899519443511963,
        "relative_population": 0.8621013298825625
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.57,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.5700002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.57000017166138,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]