[
  {
    "molid": "mol6026",
    "smiles": "CCN(CC)c1ccc(N)c(C)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)c1ccc(N)c(C)c1",
        "std_free_energy": -2.6070361137390137,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)c1ccc(N)c(C)c1",
        "std_free_energy": -5.62680196762085,
        "relative_population": 0.842665877115473
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(CC)c1ccc([NH3+])c(C)c1",
        "std_free_energy": -3.9486031532287598,
        "relative_population": 0.15733412288452703
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[NH+](CC)c1ccc([NH3+])c(C)c1",
        "std_free_energy": 1.960300087928772,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.11,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.38,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]