[
  {
    "molid": "mol16045",
    "smiles": "Cn1ccc(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1ccc(N)n1",
        "std_free_energy": -7.013887405395508,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1ccc([NH3+])n1",
        "std_free_energy": -0.6958536505699158,
        "relative_population": 0.58341197676226
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1ccc(N)[nH+]1",
        "std_free_energy": -0.35905784368515015,
        "relative_population": 0.41658802323774
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.81,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.8099999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.80999994277954,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]