[
  {
    "molid": "mol24469",
    "smiles": "CN(C)CC(C)(C)N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CC(C)(C)N",
        "std_free_energy": -0.7589287161827087,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)CC(C)(C)N",
        "std_free_energy": -7.933928966522217,
        "relative_population": 0.5745809224005033
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CC(C)(C)[NH3+]",
        "std_free_energy": -7.633362770080566,
        "relative_population": 0.4254190775994967
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CC(C)(C)[NH3+]",
        "std_free_energy": -8.395858764648438,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.13,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.21000003814697,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]