[
  {
    "molid": "mol4605",
    "smiles": "Nc1cccc2cncnc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cccc2cncnc12",
        "std_free_energy": -8.013376235961914,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cccc2cnc[nH+]c12",
        "std_free_energy": 1.5787972211837769,
        "relative_population": 0.35327652075292576
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1cccc2cncnc12",
        "std_free_energy": 1.6534005403518677,
        "relative_population": 0.32788002893050117
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1cccc2c[nH+]cnc12",
        "std_free_energy": 1.6813480854034424,
        "relative_population": 0.318843450316573
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.81,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.8099999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.80999994277954,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.79999995231628,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]