[
  {
    "molid": "mol3974",
    "smiles": "Nc1cnccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cnccn1",
        "std_free_energy": -12.045321464538574,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1cnccn1",
        "std_free_energy": -4.4786787033081055,
        "relative_population": 0.7005515500194014
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1c[nH+]ccn1",
        "std_free_energy": -2.951761484146118,
        "relative_population": 0.15216275951215832
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1cncc[nH+]1",
        "std_free_energy": -2.919184923171997,
        "relative_population": 0.14728569046844037
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.07,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.93,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.14,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.1400001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.14000010490417,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.70000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.9300000667572,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]