[
  {
    "molid": "mol32694",
    "smiles": "COc1cc2c(cc1OC)C13CCN4C1CC1C(=CCOC5CC(=O)N2C3C51)C4S(=O)(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc2c(cc1OC)[C@]13CCN4[C@H]1C[C@H]1C(=CCO[C@H]5CC(=O)N2[C@H]3[C@H]51)[C@@H]4S(=O)(=O)O",
        "std_free_energy": -3.994899272918701,
        "relative_population": 0.051117095090048185
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1cc2c(cc1OC)[C@]13CC[NH+]4[C@H]1C[C@H]1C(=CCO[C@H]5CC(=O)N2[C@H]3[C@H]51)[C@@H]4S(=O)(=O)[O-]",
        "std_free_energy": -6.916065692901611,
        "relative_population": 0.9488829049099518
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc2c(cc1OC)[C@]13CC[NH+]4[C@H]1C[C@H]1C(=CCO[C@H]5CC(=O)N2[C@H]3[C@H]51)[C@@H]4S(=O)(=O)O",
        "std_free_energy": 0.2628598213195801,
        "relative_population": 0.973086072513114
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.1199999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]