[
  {
    "molid": "mol18062",
    "smiles": "CC(C)CC(CN)c1nnn[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)C[C@H](CN)c1nnn[nH]1",
        "std_free_energy": -7.326776504516602,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)C[C@H](C[NH3+])c1nnn[nH]1",
        "std_free_energy": -3.1294913291931152,
        "relative_population": 0.9852112750062022
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.74,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]