[
  {
    "molid": "mol2588",
    "smiles": "NC(N)=NCCN1CCCCCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(N)=NCCN1CCCCCCC1",
        "std_free_energy": 1.0153758525848389,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC(N)=[NH+]CCN1CCCCCCC1",
        "std_free_energy": -11.16796875,
        "relative_population": 0.9882753622975254
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Jensen"
      },
      {
        "pka_value": 11.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]