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0  0  0  0  0\n    1.1595   -4.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.3080   -4.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.3080   -5.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    3.0235   -3.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8492   -3.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.6059   -4.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.0235   -3.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.3080   -2.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.3080   -1.8305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.5971   -3.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.8815   -3.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.5971   -3.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    1.1595   -4.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.3080   -4.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    2.3080   -5.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    3.0235   -3.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.8492   -3.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.6059   -4.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    3.0235   -3.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.3080   -2.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    2.3080   -1.8305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    1.5971   -3.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  4 12  1  0  0  0  0\n  2 13  2  0  0  0  0\n  2  1  1  0  0  0  0\n  2  3  1  0  0  0  0\n  3  4  1  0  0  0  0\n  4  5  1  0  0  0  0\n  5  6  1  0  0  0  0\n  6  7  1  0  0  0  0\n  6  8  2  0  0  0  0\n  4  9  1  0  0  0  0\n  9 10  1  0  0  0  0\n  9 11  2  0  0  0  0\n 15 14  1  0  0  0  0\n 15 16  1  0  0  0  0\n 15 17  1  0  0  0  0\n 17 18  1  0  0  0  0\n 17 19  1  0  0  0  0\n 19 20  1  0  0  0  0\n 19 21  1  0  0  0  0\n 19 22  1  0  0  0  0\n 22 23  1  0  0  0  0\n 23 24  1  0  0  0  0\n 25 23  1  0  0  0  0\n 25 15  1  0  0  0  0\n 39 38  1  0  0  0  0\n 39 40  1  0  0  0  0\n 39 41  1  0  0  0  0\n 49 39  1  0  0  0  0\n 41 42  1  0  0  0  0\n 41 43  1  0  0  0  0\n 43 44  1  0  0  0  0\n 43 45  1  0  0  0  0\n 43 46  1  0  0  0  0\n 46 47  1  0  0  0  0\n 47 48  1  0  0  0  0\n 49 47  1  0  0  0  0\n 27 26  1  0  0  0  0\n 27 28  1  0  0  0  0\n 27 29  1  0  0  0  0\n 37 27  1  0  0  0  0\n 29 30  1  0  0  0  0\n 29 31  1  0  0  0  0\n 31 32  1  0  0  0  0\n 31 33  1  0  0  0  0\n 31 34  1  0  0  0  0\n 34 35  1  0  0  0  0\n 35 36  1  0  0  0  0\n 37 35  1  0  0  0  0\nM  STY  1   1 MUL\nM  SCN  1   1 HT \nM  SAL   1 15  14  15  16  17  18  19  20  21  22  23  24  25  26  27  28\nM  SAL   1 15  29  30  31  32  33  34  35  36  37  38  39  40  41  42  43\nM  SAL   1  6  44  45  46  47  48  49\nM  SPA   1 12  14  15  16  17  18  19  20  21  22  23  24  25\nM  SDI   1  4    0.4615   -5.5483    0.4615   -1.4105\nM  SDI   1  4    4.2692   -1.4105    4.2692   -5.5483\nM  SMT   1 3\nM  END",
        "smiles": "CC1(C)CC(CC(C)(C)N1O)O.CC1(C)CC(CC(C)(C)N1O)O.CC1(C)CC(CC(C)(C)N1O)O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O",
        "formula": "3C9H19NO2.C6H8O7",
        "atropisomerism": "No",
        "charge": 0,
        "count": 1,
        "stereochemistry": "ACHIRAL",
        "defined_stereo": 0,
        "ez_centers": 0,
        "molecular_weight": "711.8828",
        "optical_activity": "NONE",
        "references": [
          "b0e35052-6647-4e0e-ac05-bbc78a015e2d",
          "9b29f3cf-4bca-4350-9229-1892c0395277"
        ],
        "stereo_centers": 0
      },
      "unii": "7NW772I64Y"
    }
  ]
}