[
  {
    "molid": "mol26503",
    "smiles": "CCN(CC)Cc1nc2ccccc2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)Cc1nc2ccccc2[nH]1",
        "std_free_energy": -6.078789710998535,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)Cc1[nH]c2ccccc2[nH+]1",
        "std_free_energy": -5.722818851470947,
        "relative_population": 0.0568524712757112
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH+](CC)Cc1nc2ccccc2[nH]1",
        "std_free_energy": -8.53158187866211,
        "relative_population": 0.9431475287242889
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[NH+](CC)Cc1[nH]c2ccccc2[nH+]1",
        "std_free_energy": 0.7085242867469788,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCN(CC)Cc1nc2ccccc2[n-]1",
        "std_free_energy": 8.785822868347168,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]