[
  {
    "molid": "mol16560",
    "smiles": "c1ccc(CCC2CNCCNCCCNCCNC2)nc1",
    "microspecies": [
      {
        "id": "4_1",
        "charge": 4,
        "smiles": "c1ccc(CCC2C[NH2+]CCNCCC[NH2+]CC[NH2+]C2)[nH+]c1",
        "std_free_energy": -6.818605899810791,
        "relative_population": 0.21426578273271424
      },
      {
        "id": "4_2",
        "charge": 4,
        "smiles": "c1ccc(CCC2CNCC[NH2+]CCC[NH2+]CC[NH2+]C2)[nH+]c1",
        "std_free_energy": -7.6163010597229,
        "relative_population": 0.4757594549262178
      },
      {
        "id": "4_3",
        "charge": 4,
        "smiles": "c1ccc(CCC2C[NH2+]CC[NH2+]CCC[NH2+]CC[NH2+]C2)nc1",
        "std_free_energy": -7.18787956237793,
        "relative_population": 0.30997476234106786
      },
      {
        "id": "5_1",
        "charge": 5,
        "smiles": "c1ccc(CCC2C[NH2+]CC[NH2+]CCC[NH2+]CC[NH2+]C2)[nH+]c1",
        "std_free_energy": -4.302361488342285,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.32,
        "charge_state_pre": 5,
        "charge_state_post": 4,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]