ALIGN       7
            1    49:C5a   1:C5a #R1
            2    50:C1b   2:C1b #M1
            3    51:O5a   4:O5a #M1
            4    52:C1b   5:C1b
            5    53:C6a   7:C6a
            6    54:O6a   9:O6a
            7    55:O6a   8:O6a
            -    48:S2a     *   #D1
            -       *     3:C1b #D1
ENTRY1      
 COMPOUND  C00091
 ATOM      55
            1   N4y N     0.4931    2.2345
            2   C1y C    -0.3552    1.6586
            3   C8y C     1.7759    2.2345
            4   C8x C     0.4931    2.9759
            5   C1y C    -0.5793    0.9724
            6   O2x O    -0.9621    2.0966
            7   C8y C     1.7759    2.9759
            8   N5x N     2.4069    1.8621
            9   N5x N     1.1345    3.3483
            10  C1y C    -1.3241    0.9724
            11  O1a O    -0.1483    0.3793
            12  C1y C    -1.5586    1.6690
            13  C8y C     2.4069    3.3414
            14  C8x C     3.0517    2.2345
            15  O2b O    -1.7517    0.3793
            16  C1b C    -2.2414    1.8862
            17  N5x N     3.0517    2.9759
            18  N1a N     2.4069    4.0724
            19  P1b P    -2.4793    0.4517
            20  O2b O    -3.2448    1.4138
            21  O1c O    -2.4207    1.1483
            22  O1c O    -3.1931    0.4345
            23  O1c O    -2.4828   -0.2828
            24  P1b P    -4.4103    1.4000
            25  O2c O    -4.4103   -0.1310
            26  O1c O    -4.4207    2.1138
            27  O1c O    -5.0966    1.3966
            28  P1b P    -4.4103   -1.7517
            29  O2b O    -3.6483   -1.7379
            30  O1c O    -4.4241   -2.6345
            31  O1c O    -5.1552   -1.7552
            32  C1b C    -3.0172   -1.3724
            33  C1d C    -2.3828   -1.7379
            34  C1c C    -1.7517   -1.3724
            35  C1a C    -2.3828   -2.4690
            36  C1a C    -2.3931   -0.9276
            37  C5a C    -1.1172   -1.7379
            38  O1a O    -1.7517   -0.6414
            39  N1b N    -0.4828   -1.3724
            40  O5a O    -1.1172   -2.4690
            41  C1b C     0.1517   -1.7379
            42  C1b C     0.7862   -1.3724
            43  C5a C     1.4172   -1.7379
            44  N1b N     2.0517   -1.3724
            45  O5a O     1.4172   -2.4690
            46  C1b C     2.6862   -1.7379
            47  C1b C     3.3207   -1.3724
            48  S2a S     3.9517   -1.7379
            49  C5a C     4.5862   -1.3724
            50  C1b C     5.2207   -1.7379
            51  O5a O     4.5862   -0.6379
            52  C1b C     5.8552   -1.3724
            53  C6a C     6.4897   -1.7379
            54  O6a O     6.4862   -2.4690
            55  O6a O     7.1207   -1.3690
 BOND      57
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   52  53 1
            53   53  54 1
            54   53  55 2
            55    7   9 1
            56   10  12 1
            57   14  17 1
ENTRY2      
 COMPOUND  C00430
 ATOM      9
            1   C5a C    20.9136  -15.7908
            2   C1b C    22.1247  -16.4865
            3   C1b C    19.6961  -16.4865
            4   O5a O    20.9136  -14.5265
            5   C1b C    23.3359  -15.7908
            6   N1a N    18.4850  -15.7908
            7   C6a C    24.5534  -16.4865
            8   O6a O    25.7645  -15.7908
            9   O6a O    24.5534  -17.9608
 BOND      8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     7   8 1
            8     7   9 2