[
  {
    "molid": "mol31163",
    "smiles": "CC/N=C/C=C/C=C/NCC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC/N=C/C=C/C=C/NCC",
        "std_free_energy": 0.17498986423015594,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC/N=C/C=C/C=C/[NH2+]CC",
        "std_free_energy": -6.224363803863525,
        "relative_population": 0.05563707518930593
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN/C=C/C=C/C=[NH+]/CC",
        "std_free_energy": -9.056024551391602,
        "relative_population": 0.9443629248106941
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]