[
  {
    "molid": "mol29922",
    "smiles": "CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1",
        "std_free_energy": -6.502479076385498,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[C@@]1(O)C(=[OH+])OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1",
        "std_free_energy": 3.2089643478393555,
        "relative_population": 0.05315675333326635
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[C@@]1([OH2+])C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1",
        "std_free_energy": 2.230652332305908,
        "relative_population": 0.1413949691568033
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=[OH+])Cc2cc3ccccc3nc2-1",
        "std_free_energy": 1.8725367784500122,
        "relative_population": 0.20228401563514922
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3[nH+]c2-1",
        "std_free_energy": 0.7800199389457703,
        "relative_population": 0.6031642618747811
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC[C@@]1([O-])C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1",
        "std_free_energy": 4.153918743133545,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.18,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.91,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]