[
  {
    "molid": "mol3303",
    "smiles": "CCN=C1C=C(NCC)CC(C)(C)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN=C1C=C(NCC)CC(C)(C)C1",
        "std_free_energy": 1.0713837146759033,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN=C1C=C([NH2+]CC)CC(C)(C)C1",
        "std_free_energy": -9.64722728729248,
        "relative_population": 0.15642678902232957
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCNC1=CC(=[NH+]CC)CC(C)(C)C1",
        "std_free_energy": -11.33228588104248,
        "relative_population": 0.8435732109776705
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.13,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 12.1300001144409,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]