[
  {
    "molid": "mol81",
    "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O",
        "std_free_energy": -4.175427436828613,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O",
        "std_free_energy": -7.688796520233154,
        "relative_population": 1.0
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C-](C)[C@@H](O)[C@]1(C)O",
        "std_free_energy": 6.477505683898926,
        "relative_population": 0.19179312678912738
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C-](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O",
        "std_free_energy": 6.106400966644287,
        "relative_population": 0.2779724599235418
      },
      {
        "id": "-1_6",
        "charge": -1,
        "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H]([O-])[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O",
        "std_free_energy": 5.638042449951172,
        "relative_population": 0.44402486381749445
      },
      {
        "id": "-3_2",
        "charge": -3,
        "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C-](C)C(=O)[C@H](C)[C@@H]([O-])[C@]1(C)[O-]",
        "std_free_energy": 14.011953353881836,
        "relative_population": 0.05191538012030122
      },
      {
        "id": "-3_4",
        "charge": -3,
        "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H]([O-])[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2[O-])[C@](C)(OC)C[C-](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O",
        "std_free_energy": 14.003427505493164,
        "relative_population": 0.05235989502092267
      },
      {
        "id": "-3_8",
        "charge": -3,
        "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H]([O-])[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C-](C)C(=O)[C@H](C)[C@@H]([O-])[C@]1(C)O",
        "std_free_energy": 14.010340690612793,
        "relative_population": 0.051999169690941906
      },
      {
        "id": "-3_11",
        "charge": -3,
        "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2[O-])[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]([O-])[C@]1(C)[O-]",
        "std_free_energy": 13.862852096557617,
        "relative_population": 0.06026288117932527
      },
      {
        "id": "-3_12",
        "charge": -3,
        "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H]([O-])[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C-](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)[O-]",
        "std_free_energy": 13.900874137878418,
        "relative_population": 0.0580145768347336
      },
      {
        "id": "-3_14",
        "charge": -3,
        "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C-](C)C(=O)[C-](C)[C@@H](O)[C@]1(C)[O-]",
        "std_free_energy": 13.955425262451172,
        "relative_population": 0.054934588592272765
      },
      {
        "id": "-3_15",
        "charge": -3,
        "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C-](C)C(=O)[C-](C)[C@@H]([O-])[C@]1(C)O",
        "std_free_energy": 13.65056324005127,
        "relative_population": 0.07451535425504967
      },
      {
        "id": "-3_16",
        "charge": -3,
        "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H]([O-])[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2[O-])[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]([O-])[C@]1(C)O",
        "std_free_energy": 13.784538269042969,
        "relative_population": 0.06517201588249492
      },
      {
        "id": "-3_19",
        "charge": -3,
        "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H]([O-])[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]([O-])[C@]1(C)[O-]",
        "std_free_energy": 13.551555633544922,
        "relative_population": 0.0822705172215233
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]([O-])[C@]1(C)[O-]",
        "std_free_energy": 13.305887222290039,
        "relative_population": 0.05892171182131635
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C-](C)[C@@H](O)[C@]1(C)[O-]",
        "std_free_energy": 12.932806015014648,
        "relative_population": 0.08556624333122867
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C-](C)C(=O)[C-](C)[C@@H](O)[C@]1(C)O",
        "std_free_energy": 12.936241149902344,
        "relative_population": 0.08527281601330144
      },
      {
        "id": "-2_7",
        "charge": -2,
        "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2[O-])[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]([O-])[C@]1(C)O",
        "std_free_energy": 12.863883972167969,
        "relative_population": 0.09167162464841273
      },
      {
        "id": "-2_8",
        "charge": -2,
        "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H]([O-])[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]([O-])[C@]1(C)O",
        "std_free_energy": 12.843579292297363,
        "relative_population": 0.09355201338230516
      },
      {
        "id": "-2_10",
        "charge": -2,
        "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C-](C)C(=O)[C@H](C)[C@@H]([O-])[C@]1(C)O",
        "std_free_energy": 13.201031684875488,
        "relative_population": 0.06543551683348116
      },
      {
        "id": "-2_13",
        "charge": -2,
        "smiles": "CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C-](C)[C@@H]([O-])[C@]1(C)O",
        "std_free_energy": 12.092531204223633,
        "relative_population": 0.1982572961384438
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.99,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.98999977111816,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 14.1,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]