[
  {
    "molid": "mol16095",
    "smiles": "NCc1ccc2c(N)nccc2c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nccc2cc(C[NH3+])ccc12",
        "std_free_energy": -8.585586547851562,
        "relative_population": 0.6451324428626438
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NCc1ccc2c(N)[nH+]ccc2c1",
        "std_free_energy": -7.190098285675049,
        "relative_population": 0.15980708536623198
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NCc1ccc2c([NH3+])nccc2c1",
        "std_free_energy": -7.389440536499023,
        "relative_population": 0.19506047177112418
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Nc1[nH+]ccc2cc(C[NH3+])ccc12",
        "std_free_energy": -8.078168869018555,
        "relative_population": 0.627662660366216
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "[NH3+]Cc1ccc2c([NH3+])nccc2c1",
        "std_free_energy": -7.555948257446289,
        "relative_population": 0.3723306283966258
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.6,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]