[
  {
    "molid": "mol4929",
    "smiles": "Nc1ncnc2c1cnn2-c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncnc2c1cnn2-c1ccccc1",
        "std_free_energy": -8.031177520751953,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1[nH+]cnc2c1cnn2-c1ccccc1",
        "std_free_energy": -0.7376971244812012,
        "relative_population": 0.3602419664679985
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc[nH+]c2c1cnn2-c1ccccc1",
        "std_free_energy": -0.5841107964515686,
        "relative_population": 0.3089531374692101
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1ncnc2c1cnn2-c1ccccc1",
        "std_free_energy": -0.19255544245243073,
        "relative_population": 0.2088537513511067
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1ncnc2c1c[nH+]n2-c1ccccc1",
        "std_free_energy": 0.3454582989215851,
        "relative_population": 0.12195114471168474
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.89,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.8900001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.89000010490417,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]