[
  {
    "molid": "mol37915",
    "smiles": "COC1/C=C/OC2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(S(=O)(=O)O)=C(NC(=O)/C(C)=C\\C=C\\C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C4=O",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CO[C@@H]1/C=C/O[C@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(S(=O)(=O)[O-])=C(NC(=O)/C(C)=C\\C=C\\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H]1C)C4=O",
        "std_free_energy": -7.410988807678223,
        "relative_population": 0.9878785856072991
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CO[C@@H]1/C=C/O[C@]2(C)Oc3c(C)c([O-])c4c(c3C2=O)C(=O)C(S(=O)(=O)[O-])=C(NC(=O)/C(C)=C\\C=C\\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H]1C)C4=O",
        "std_free_energy": -3.090116500854492,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.30000019073486,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]