[
  {
    "molid": "mol7425",
    "smiles": "CC(C)CCC(C)Nc1ncccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)CC[C@@H](C)Nc1ncccn1",
        "std_free_energy": -6.952789306640625,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)CC[C@@H](C)Nc1nccc[nH+]1",
        "std_free_energy": -1.4440066814422607,
        "relative_population": 0.550693731268192
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)CC[C@@H](C)[NH2+]c1ncccn1",
        "std_free_energy": -1.240532636642456,
        "relative_population": 0.44930626873180796
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.06,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]