[
  {
    "molid": "mol4827",
    "smiles": "Cc1ncc2nccnc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ncc2nccnc2n1",
        "std_free_energy": -6.523348331451416,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ncc2nccnc2[nH+]1",
        "std_free_energy": -1.9451205730438232,
        "relative_population": 0.35198572763394487
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ncc2ncc[nH+]c2n1",
        "std_free_energy": -1.3549686670303345,
        "relative_population": 0.19508565572941636
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc2nccnc2c[nH+]1",
        "std_free_energy": -1.9485902786254883,
        "relative_population": 0.35320913568328227
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1ncc2[nH+]ccnc2n1",
        "std_free_energy": -0.6838909983634949,
        "relative_population": 0.09971948095335653
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.87,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.8699999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.86999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]