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9.8566   -3.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.5645   -3.4801    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\n   10.9685   -2.7528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   11.2317   -3.8521    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0\n   10.1600   -4.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n    9.8566   -2.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    9.1601   -1.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   10.5640   -1.7965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n 25 38  1  0  0  0  0\n 37 39  1  0  0  0  0\n  2  3  1  0  0  0  0\n  3  4  2  0  0  0  0\n  4  5  1  0  0  0  0\n  5  6  2  0  0  0  0\n  6  7  1  0  0  0  0\n  7  8  1  0  0  0  0\n  6  9  1  0  0  0  0\n  9 10  1  0  0  0  0\n  5 11  1  0  0  0  0\n 11 12  2  0  0  0  0\n 12  2  1  0  0  0  0\n  2 13  2  0  0  0  0\n 13 14  1  0  0  0  0\n 14 15  1  0  0  0  0\n 15 16  2  0  0  0  0\n 16 17  1  0  0  0  0\n 17 18  1  0  0  0  0\n 18 19  1  0  0  0  0\n 19 20  1  0  0  0  0\n 18 21  1  0  0  0  0\n 21 22  1  0  0  0  0\n 17 23  2  0  0  0  0\n 23 24  1  0  0  0  0\n 24 14  2  0  0  0  0\n 13 25  1  0  0  0  0\n 26 25  2  0  0  0  0\n 26 27  1  0  0  0  0\n 27 28  2  0  0  0  0\n 27 29  2  0  0  0  0\n 27 30  1  0  0  0  0\n 31 26  1  0  0  0  0\n 32 31  2  0  0  0  0\n 32 33  1  0  0  0  0\n 33 34  2  0  0  0  0\n 33 35  1  0  0  0  0\n 33 36  2  0  0  0  0\n 37 32  1  0  0  0  0\n 38 37  2  0  0  0  0\n 40 41  1  0  0  0  0\n 50 40  1  0  0  0  0\n 40 51  2  0  0  0  0\n 41 42  2  0  0  0  0\n 42 43  1  0  0  0  0\n 43 44  2  0  0  0  0\n 43 49  1  0  0  0  0\n 44 45  1  0  0  0  0\n 44 47  1  0  0  0  0\n 45 46  1  0  0  0  0\n 47 48  1  0  0  0  0\n 49 50  2  0  0  0  0\n 51 52  1  0  0  0  0\n 51 63  1  0  0  0  0\n 52 53  1  0  0  0  0\n 62 52  2  0  0  0  0\n 53 54  2  0  0  0  0\n 54 55  1  0  0  0  0\n 55 56  1  0  0  0  0\n 55 61  2  0  0  0  0\n 56 57  1  0  0  0  0\n 56 59  1  0  0  0  0\n 57 58  1  0  0  0  0\n 59 60  1  0  0  0  0\n 61 62  1  0  0  0  0\n 63 76  1  0  0  0  0\n 64 63  2  0  0  0  0\n 64 65  1  0  0  0  0\n 69 64  1  0  0  0  0\n 65 66  2  0  0  0  0\n 65 67  2  0  0  0  0\n 65 68  1  0  0  0  0\n 70 69  2  0  0  0  0\n 70 71  1  0  0  0  0\n 75 70  1  0  0  0  0\n 71 72  2  0  0  0  0\n 71 73  1  0  0  0  0\n 71 74  2  0  0  0  0\n 75 77  1  0  0  0  0\n 76 75  2  0  0  0  0\nM  CHG  7   1   2   6   1  30  -1  35  -1  44   1  68  -1  73  -1\nM  STY  1   1 MUL\nM  SCN  1   1 HT \nM  SAL   1 15   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16\nM  SAL   1 15  17  18  19  20  21  22  23  24  25  26  27  28  29  30  31\nM  SAL   1 15  32  33  34  35  36  37  38  39  40  41  42  43  44  45  46\nM  SAL   1 15  47  48  49  50  51  52  53  54  55  56  57  58  59  60  61\nM  SAL   1 15  62  63  64  65  66  67  68  69  70  71  72  73  74  75  76\nM  SAL   1  1  77\nM  SPA   1 15   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16\nM  SPA   1 15  17  18  19  20  21  22  23  24  25  26  27  28  29  30  31\nM  SPA   1  8  32  33  34  35  36  37  38  39\nM  SDI   1  4    3.3698   -4.9161    3.3698    2.6608\nM  SDI   1  4   11.6517    2.6608   11.6517   -4.9161\nM  SMT   1 2\nM  END",
        "smiles": "CC[N+](=C1C=C/C(=C(\\c2ccc(cc2)N(CC)CC)/c3cc(c(cc3S(=O)(=O)[O-])S(=O)(=O)[O-])O)/C=C1)CC.CC[N+](=C1C=C/C(=C(\\c2ccc(cc2)N(CC)CC)/c3cc(c(cc3S(=O)(=O)[O-])S(=O)(=O)[O-])O)/C=C1)CC.[Ca+2]",
        "formula": "2C27H31N2O7S2.Ca",
        "atropisomerism": "No",
        "charge": 0,
        "count": 1,
        "stereochemistry": "ACHIRAL",
        "defined_stereo": 0,
        "ez_centers": 2,
        "molecular_weight": "1159.4329",
        "optical_activity": "NONE",
        "references": [
          "2acbb09d-7b9b-4f02-93ee-6f83fdefcf66",
          "b0a8c1b5-6d07-4c3e-b2bb-1f97eb2ab45a"
        ],
        "stereo_centers": 0
      },
      "unii": "8QE473DV1Z"
    }
  ]
}