[
  {
    "molid": "mol16561",
    "smiles": "Oc1cccnc1C1CCNCCNCCCNCCN1",
    "microspecies": [
      {
        "id": "4_3",
        "charge": 4,
        "smiles": "Oc1cccnc1[C@@H]1CC[NH2+]CC[NH2+]CCC[NH2+]CC[NH2+]1",
        "std_free_energy": -5.466731071472168,
        "relative_population": 0.9763914535408786
      },
      {
        "id": "5_1",
        "charge": 5,
        "smiles": "Oc1ccc[nH+]c1[C@@H]1CC[NH2+]CC[NH2+]CCC[NH2+]CC[NH2+]1",
        "std_free_energy": 2.080373764038086,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.6,
        "charge_state_pre": 5,
        "charge_state_post": 4,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]