[
  {
    "molid": "mol7437",
    "smiles": "CCC1(CCN2CCOCC2)C(=O)N=C(O)N=C1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC[C@]1(CCN2CCOCC2)C(=O)N=C(O)N=C1O",
        "std_free_energy": -4.910121440887451,
        "relative_population": 0.2624496675902981
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "CC[C@]1(CC[NH+]2CCOCC2)C(=O)N=C([O-])N=C1O",
        "std_free_energy": -4.9947919845581055,
        "relative_population": 0.28563931107237805
      },
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "CC[C@]1(CC[NH+]2CCOCC2)C(=O)N=C(O)N=C1[O-]",
        "std_free_energy": -5.453421115875244,
        "relative_population": 0.4518539445653331
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC[C@]1(CC[NH+]2CCOCC2)C(=O)N=C(O)N=C1O",
        "std_free_energy": -3.1989080905914307,
        "relative_population": 0.9409790626016569
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC[C@]1(CCN2CCOCC2)C(=O)N=C([O-])N=C1O",
        "std_free_energy": -3.8863472938537598,
        "relative_population": 0.6816866599353082
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC[C@]1(CCN2CCOCC2)C(=O)N=C(O)N=C1[O-]",
        "std_free_energy": -3.124643564224243,
        "relative_population": 0.3182592746689636
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.04,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]