[
  {
    "molid": "mol17970",
    "smiles": "c1cnc2nccn2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1cnc2nccn2c1",
        "std_free_energy": -7.057862281799316,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1c[nH+]c2nccn2c1",
        "std_free_energy": -2.374746322631836,
        "relative_population": 0.5268233143788954
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1cnc2[nH+]ccn2c1",
        "std_free_energy": -2.2673499584198,
        "relative_population": 0.47317668562110465
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]