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0  0  0  0  0  0\n    8.9449  -13.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    9.0345  -11.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.8219  -11.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.0884  -12.2422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   10.6492   -9.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.4658   -9.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.0085   -8.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.7418   -8.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.2858   -7.5607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   10.9285   -8.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.6629   -7.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   10.3829   -8.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.1598  -11.0467    0.0000 C   0  0  2  0  0  0  0  0  0  1  0  0\n   13.3394  -11.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   13.7302  -10.5098    0.0000 C   0  0  1  0  0  0  0  0  0  2  0  0\n   14.4804  -10.7353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   13.5504   -9.7473    0.0000 C   0  0  2  0  0  0  0  0  0  2  0  0\n   14.1209   -9.2104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   14.0628   -6.7945    0.0000 C   0  0  2  0  0  0  0  0  0  1  0  0\n   14.7172   -7.2252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   14.1085   -6.0126    0.0000 C   0  0  2  0  0  0  0  0  0  1  0  0\n   14.8086   -5.6611    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n   13.4542   -5.5820    0.0000 C   0  0  1  0  0  0  0  0  0  1  0  0\n   13.4998   -4.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n  1  2  1  1  0  0  0\n  1  3  1  0  0  0  0\n 50  1  1  0  0  0  0\n  4  3  1  0  0  0  0\n  4  5  1  6  0  0  0\n 46  4  1  0  0  0  0\n  6  5  1  0  0  0  0\n  7  6  1  6  0  0  0\n  7  8  1  0  0  0  0\n 44  7  1  0  0  0  0\n  9  8  1  0  0  0  0\n  9 10  1  6  0  0  0\n  9 40  1  0  0  0  0\n 11 10  1  0  0  0  0\n 12 11  2  0  0  0  0\n 11 30  1  0  0  0  0\n 12 13  1  0  0  0  0\n 12 32  1  0  0  0  0\n 14 13  1  0  0  0  0\n 14 15  1  0  0  0  0\n 29 14  2  0  0  0  0\n 15 16  2  0  0  0  0\n 16 17  1  0  0  0  0\n 16 22  1  0  0  0  0\n 18 17  1  0  0  0  0\n 18 19  1  0  0  0  0\n 18 20  2  0  0  0  0\n 18 21  2  0  0  0  0\n 22 23  2  0  0  0  0\n 23 24  1  0  0  0  0\n 29 23  1  0  0  0  0\n 25 24  1  0  0  0  0\n 25 26  1  0  0  0  0\n 25 27  2  0  0  0  0\n 25 28  2  0  0  0  0\n 30 29  1  0  0  0  0\n 30 31  2  0  0  0  0\n 32 33  1  0  0  0  0\n 39 32  2  0  0  0  0\n 33 34  2  0  0  0  0\n 34 35  1  0  0  0  0\n 35 36  1  0  0  0  0\n 35 37  2  0  0  0  0\n 37 38  1  0  0  0  0\n 37 39  1  0  0  0  0\n 40 41  1  1  0  0  0\n 40 42  1  0  0  0  0\n 42 43  1  6  0  0  0\n 42 44  1  0  0  0  0\n 44 45  1  1  0  0  0\n 46 47  1  1  0  0  0\n 48 46  1  0  0  0  0\n 48 49  1  1  0  0  0\n 50 48  1  0  0  0  0\n 50 51  1  6  0  0  0\nM  CHG  2  49  -1  51  -1\nM  END",
          "smiles": "C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3c(=O)c4c(cc(cc4OS(=O)(=O)O)OS(=O)(=O)O)oc3-c5ccc(c(c5)O)O)O)O)O)O1)O)[O-])[O-]",
          "formula": "C27H28O22S2",
          "atropisomerism": "No",
          "charge": -2,
          "count": 1,
          "stereochemistry": "ABSOLUTE",
          "count_amount": {
            "type": "MOL RATIO",
            "average": 1,
            "units": "MOL RATIO",
            "uuid": "aee38bdf-676d-4348-81ea-e506f253dbc0"
          },
          "defined_stereo": 10,
          "ez_centers": 0,
          "molecular_weight": "768.6313",
          "optical_activity": "UNSPECIFIED",
          "stereo_centers": 10
        }
      ],
      "definition_level": "COMPLETE",
      "uuid": "2da31477-a181-4b22-b977-fa00533f6752",
      "version": "8",
      "structure": {
        "id": "29e2ea33-5c9a-4174-960f-f57260e3a05a",
        "molfile": "\n  Marvin  01132102172D          \n\n 53 55  0  0  1  0            999 V2000\n    4.3319   -9.8630    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0\n    8.1870  -14.7544    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0\n   13.7302  -10.5098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0\n   13.1598  -11.0467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0\n   12.4096  -10.8211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0\n   12.8002   -9.5217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0\n   13.3627   -7.1460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0\n   14.0628   -6.7945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0\n   14.1085   -6.0126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0\n   13.4542   -5.5820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0\n   12.7540   -5.9334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0\n   13.5504   -9.7473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0\n   14.4804  -10.7353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   13.3394  -11.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   11.1822  -10.9954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   10.3690  -10.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.8219  -11.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.0884  -12.2422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    9.0345  -11.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.4873  -11.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7539  -12.6956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.6737  -11.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.4072  -10.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.5941  -10.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    7.9543  -10.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    8.7680  -10.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.2889   -9.8870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   10.1026  -10.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.6492   -9.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.4658   -9.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.0085   -8.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   11.7418   -8.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.2858   -7.5607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   10.9285   -8.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.6629   -7.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   10.3829   -8.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.2298  -10.0586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   12.6205   -8.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   13.3171   -7.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   14.7172   -7.2252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   14.8086   -5.6611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   13.4998   -4.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   12.0996   -5.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   12.7084   -6.7155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   14.1209   -9.2104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    4.9077  -11.5399    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    5.4048  -10.5498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.8977  -12.0370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    5.6512  -11.2934    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n    7.8374  -13.9006    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n    7.8114  -12.7930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.9449  -13.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    8.3782  -13.3338    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n  4  3  1  0  0  0  0\n  4  5  1  0  0  0  0\n  8  7  1  0  0  0  0\n  8  9  1  0  0  0  0\n  9 10  1  0  0  0  0\n 10 11  1  0  0  0  0\n 12  6  1  0  0  0  0\n  3 12  1  0  0  0  0\n  3 13  1  6  0  0  0\n  4 14  1  1  0  0  0\n  5 15  1  6  0  0  0\n 16 15  1  0  0  0  0\n 16 17  1  0  0  0  0\n 17 18  2  0  0  0  0\n 17 19  1  0  0  0  0\n 19 20  2  0  0  0  0\n 20 21  1  0  0  0  0\n 22 20  1  0  0  0  0\n 23 22  2  0  0  0  0\n 23 24  1  0  0  0  0\n 25 23  1  0  0  0  0\n 26 25  2  0  0  0  0\n 19 26  1  0  0  0  0\n 26 27  1  0  0  0  0\n 28 27  1  0  0  0  0\n 28 16  2  0  0  0  0\n 28 29  1  0  0  0  0\n 29 30  1  0  0  0  0\n 30 31  2  0  0  0  0\n 31 32  1  0  0  0  0\n 32 33  1  0  0  0  0\n 32 34  2  0  0  0  0\n 34 35  1  0  0  0  0\n 34 36  1  0  0  0  0\n 36 29  2  0  0  0  0\n 37  5  1  0  0  0  0\n  6 37  1  0  0  0  0\n  6 38  1  6  0  0  0\n 38 39  1  0  0  0  0\n  7 39  1  6  0  0  0\n  8 40  1  1  0  0  0\n  9 41  1  1  0  0  0\n 10 42  1  6  0  0  0\n 11 43  1  1  0  0  0\n 11 44  1  0  0  0  0\n 44  7  1  0  0  0  0\n 12 45  1  1  0  0  0\n 49 48  2  0  0  0  0\n 49 47  2  0  0  0  0\n 49 46  1  0  0  0  0\n 49 24  1  0  0  0  0\n 53 52  2  0  0  0  0\n 53 51  2  0  0  0  0\n 53 50  1  0  0  0  0\n 53 21  1  0  0  0  0\nM  CHG  4   1   1   2   1  46  -1  50  -1\nM  END",
        "smiles": "C[C@H]1[C@@H]([C@H]([C@H]([C@H](OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3c(=O)c4c(cc(cc4OS(=O)(=O)[O-])OS(=O)(=O)[O-])oc3-c5ccc(c(c5)O)O)O)O)O)O1)O)O)O.[Na+].[Na+]",
        "formula": "C27H28O22S2.2Na",
        "atropisomerism": "No",
        "charge": 0,
        "count": 1,
        "stereochemistry": "ABSOLUTE",
        "defined_stereo": 10,
        "ez_centers": 0,
        "molecular_weight": "814.6108",
        "optical_activity": "UNSPECIFIED",
        "references": [
          "797e610a-9a64-49e0-8f5c-f5f598aa88f0",
          "e9ed3142-29d6-4483-a22b-af5dc7bd25fc"
        ],
        "stereo_centers": 10
      },
      "unii": "V5J3537PND"
    }
  ]
}