[
  {
    "molid": "mol4017",
    "smiles": "Nc1ccnnc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccnnc1",
        "std_free_energy": -5.262303829193115,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ccnnc1",
        "std_free_energy": -4.7665557861328125,
        "relative_population": 0.4045533318352899
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cc[nH+]nc1",
        "std_free_energy": -4.381572246551514,
        "relative_population": 0.2752831032638566
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ccn[nH+]c1",
        "std_free_energy": -4.532604217529297,
        "relative_population": 0.3201635649008535
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.69,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.6900001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.65000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.69000005722046,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]