[
  {
    "molid": "mol3298",
    "smiles": "CC(C)NCC(O)C1CCC(O)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)NC[C@H](O)[C@H]1CC[C@H](O)CC1",
        "std_free_energy": -1.7966480255126953,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)[NH2+]C[C@H](O)[C@H]1CC[C@H](O)CC1",
        "std_free_energy": -9.500128746032715,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.23,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]