[
  {
    "molid": "mol33484",
    "smiles": "CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "C[NH+](C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12",
        "std_free_energy": -6.907458305358887,
        "relative_population": 0.6609582880804978
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "C[NH+](C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12",
        "std_free_energy": -6.2154364585876465,
        "relative_population": 0.33085125272146665
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "C[NH+](C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12",
        "std_free_energy": -1.0329043865203857,
        "relative_population": 0.933129420938872
      },
      {
        "id": "-2_15",
        "charge": -2,
        "smiles": "C[NH+](C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12",
        "std_free_energy": -2.4754021167755127,
        "relative_population": 0.8186509312588193
      },
      {
        "id": "-2_17",
        "charge": -2,
        "smiles": "CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12",
        "std_free_energy": -0.5758956670761108,
        "relative_population": 0.12250493684395929
      },
      {
        "id": "-3_17",
        "charge": -3,
        "smiles": "CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H]([O-])[C@H]12",
        "std_free_energy": 7.111320972442627,
        "relative_population": 0.06873184319808204
      },
      {
        "id": "-3_20",
        "charge": -3,
        "smiles": "CN(C)[C@H]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12",
        "std_free_energy": 6.62647819519043,
        "relative_population": 0.11161499223877194
      },
      {
        "id": "-3_21",
        "charge": -3,
        "smiles": "CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3[C@H](O)[C@H]12",
        "std_free_energy": 5.306872367858887,
        "relative_population": 0.41765728643192396
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[NH+](C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12",
        "std_free_energy": -7.103882789611816,
        "relative_population": 0.6485579033775036
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12",
        "std_free_energy": -5.972805023193359,
        "relative_population": 0.20928009485662372
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "CN(C)[C@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3[C@H](O)[C@H]12",
        "std_free_energy": -5.481607913970947,
        "relative_population": 0.12805711973349224
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.32000017166138,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.26999998092651,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.10999965667725,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]