[
  {
    "molid": "mol7123",
    "smiles": "Cc1ccc(-c2cnc(N)nc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(-c2cnc(N)nc2)cc1",
        "std_free_energy": -8.69219970703125,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(-c2cnc(N)[nH+]c2)cc1",
        "std_free_energy": -0.8061336278915405,
        "relative_population": 0.4178557021709526
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc(-c2cnc([NH3+])nc2)cc1",
        "std_free_energy": -1.1377158164978027,
        "relative_population": 0.5821442978290474
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.34,
        "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": "OCHEM"
      },
      {
        "pka_value": 3.33999991416931,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]