[
  {
    "molid": "mol32676",
    "smiles": "O=C1CC2OCC=C3C4CC5N(CCC56c5ccccc5N1C6C24)C3S(=O)(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C1C[C@@H]2OCC=C3[C@@H]4C[C@@H]5[NH+](CC[C@@]56c5ccccc5N1[C@@H]6[C@@H]24)[C@H]3S(=O)(=O)[O-]",
        "std_free_energy": -8.84657096862793,
        "relative_population": 0.9969751208095128
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C1C[C@@H]2OCC=C3[C@@H]4C[C@@H]5[NH+](CC[C@@]56c5ccccc5N1[C@@H]6[C@@H]24)[C@H]3S(=O)(=O)O",
        "std_free_energy": -1.0927822589874268,
        "relative_population": 0.9890772477919153
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]