[
  {
    "molid": "mol16774",
    "smiles": "CC(=N)NCCCCCCCCCCCCNC(C)=N",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=N)NCCCCCCCCCCCCNC(C)=[NH2+]",
        "std_free_energy": -11.182334899902344,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC(=[NH2+])NCCCCCCCCCCCCNC(C)=[NH2+]",
        "std_free_energy": -14.835241317749023,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.6,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]