[
  {
    "molid": "mol31210",
    "smiles": "CC/N=C1/C=C(NCC)CC(C)(C)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC/N=C1/C=C(NCC)CC(C)(C)C1",
        "std_free_energy": 1.0876352787017822,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC/N=C1/C=C([NH2+]CC)CC(C)(C)C1",
        "std_free_energy": -9.647229194641113,
        "relative_population": 0.15584501284265115
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCNC1=C/C(=[NH+]/CC)CC(C)(C)C1",
        "std_free_energy": -11.336703300476074,
        "relative_population": 0.8441549871573488
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.13,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]