[
  {
    "molid": "mol3201",
    "smiles": "C=CCN(CC(C)O)CC(C)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=CCN(C[C@H](C)O)C[C@H](C)O",
        "std_free_energy": -4.527543067932129,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C=CC[NH+](C[C@H](C)O)C[C@H](C)O",
        "std_free_energy": -8.431230545043945,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.1999998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]