[
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    "molid": "mol2759",
    "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",
    "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": -7.44175386428833,
        "relative_population": 0.7667988987599754
      },
      {
        "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": -6.23374080657959,
        "relative_population": 0.22911212609179463
      },
      {
        "id": "1_1",
        "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": -0.9992353916168213,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "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": -7.602758407592773,
        "relative_population": 0.7479317708451783
      },
      {
        "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": -5.605172634124756,
        "relative_population": 0.1014662250419804
      },
      {
        "id": "-1_5",
        "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": -5.909177780151367,
        "relative_population": 0.1375147426903315
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.32000017166138,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.53,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Caine"
      },
      {
        "pka_value": 3.26999998092651,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]