[
  {
    "molid": "mol26680",
    "smiles": "CN(C)c1ccc2cc3cc(N)ccc3nc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1ccc2cc3cc(N)ccc3nc2c1",
        "std_free_energy": -5.202999114990234,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)c1ccc2cc3cc(N)ccc3nc2c1",
        "std_free_energy": -7.918140411376953,
        "relative_population": 0.12399939191562208
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)c1ccc2cc3cc([NH3+])ccc3nc2c1",
        "std_free_energy": -8.712312698364258,
        "relative_population": 0.2743621499051598
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)c1ccc2cc3cc(N)ccc3[nH+]c2c1",
        "std_free_energy": -9.497520446777344,
        "relative_population": 0.6016384581792182
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]