[
  {
    "molid": "mol7024",
    "smiles": "N#Cc1cnc(N)nc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1cnc(N)nc1",
        "std_free_energy": -8.272708892822266,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#Cc1cnc(N)[nH+]c1",
        "std_free_energy": 2.725895404815674,
        "relative_population": 0.4809852793053032
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N#Cc1cnc([NH3+])nc1",
        "std_free_energy": 2.6497998237609863,
        "relative_population": 0.5190147206946967
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.66,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 0.660000026226044,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -1.48000001907349,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -1.48,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]