[
  {
    "molid": "mol18457",
    "smiles": "Nc1cccc(N2CCc3ccccc3C2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cccc(N2CCc3ccccc3C2)n1",
        "std_free_energy": -4.10444974899292,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cccc(N2CCc3ccccc3C2)[nH+]1",
        "std_free_energy": -6.149878025054932,
        "relative_population": 0.3146644824644935
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1cccc(N2CCc3ccccc3C2)n1",
        "std_free_energy": -5.347596168518066,
        "relative_population": 0.141065606938347
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1cccc([NH+]2CCc3ccccc3C2)n1",
        "std_free_energy": -6.697816371917725,
        "relative_population": 0.5442699105971596
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]