[
  {
    "molid": "mol20189",
    "smiles": "Nc1ccccc1Nc1c2ccccc2nc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccccc1Nc1c2ccccc2nc2ccccc12",
        "std_free_energy": -4.499425411224365,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ccccc1Nc1c2ccccc2nc2ccccc12",
        "std_free_energy": -8.593826293945312,
        "relative_population": 0.225283173916785
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccccc1Nc1c2ccccc2[nH+]c2ccccc12",
        "std_free_energy": -8.716751098632812,
        "relative_population": 0.25475007495236135
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ccccc1[NH2+]c1c2ccccc2nc2ccccc12",
        "std_free_energy": -9.430233001708984,
        "relative_population": 0.5199667511308537
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.87,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]