[
  {
    "molid": "mol3137",
    "smiles": "CCOC(CN(CC)CC)N(CC)CC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCO[C@@H](CN(CC)CC)N(CC)CC",
        "std_free_energy": -1.5522488355636597,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCO[C@@H](C[NH+](CC)CC)N(CC)CC",
        "std_free_energy": -8.507225036621094,
        "relative_population": 0.781375102185116
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCO[C@@H](CN(CC)CC)[NH+](CC)CC",
        "std_free_energy": -7.233527183532715,
        "relative_population": 0.2186248978148841
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCO[C@@H](C[NH+](CC)CC)[NH+](CC)CC",
        "std_free_energy": -7.267765045166016,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.11,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.61,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]