[
  {
    "molid": "mol27977",
    "smiles": "CCN(CC)CCN=C(c1ccccc1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CCN=C(c1ccccc1)c1ccccc1",
        "std_free_energy": -2.465688943862915,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCN=C(c1ccccc1)c1ccccc1",
        "std_free_energy": -8.495328903198242,
        "relative_population": 0.9359861275956405
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(CC)CC[NH+]=C(c1ccccc1)c1ccccc1",
        "std_free_energy": -5.812828063964844,
        "relative_population": 0.06401387240435959
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[NH+](CC)CC[NH+]=C(c1ccccc1)c1ccccc1",
        "std_free_energy": -0.7701553702354431,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.8,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]