[
  {
    "molid": "mol4040",
    "smiles": "COc1ccnnc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccnnc1",
        "std_free_energy": -6.547985076904297,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc[nH+]nc1",
        "std_free_energy": 0.9292715787887573,
        "relative_population": 0.5159624345427068
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccn[nH+]c1",
        "std_free_energy": 0.9931430220603943,
        "relative_population": 0.48403756545729326
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.66,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.70000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.66000008583069,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]