[
  {
    "molid": "mol29992",
    "smiles": "CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21",
        "std_free_energy": -3.2224087715148926,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)CCN1C(=O)C[NH+]=C(c2ccccc2F)c2cc(Cl)ccc21",
        "std_free_energy": -6.038644313812256,
        "relative_population": 0.09832138729852377
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21",
        "std_free_energy": -8.238907814025879,
        "relative_population": 0.8875856958618563
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCN1C(=[OH+])CN=C(c2ccccc2F)c2cc(Cl)ccc21",
        "std_free_energy": 1.9796972274780273,
        "relative_population": 0.07164549729615863
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCN1C(=O)C[NH+]=C(c2ccccc2F)c2cc(Cl)ccc21",
        "std_free_energy": -0.5813980102539062,
        "relative_population": 0.9278086793065862
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.16,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]