# compounds

entry: C11829
formula: C35H34MgN4O5
name:
--- 
- 13(1)-Hydroxy-magnesium-protoporphyrin IX 13-monomethyl ester
- 13(1)-Hydroxy-Mg-protoporphyrin IX 13-monomethyl ester

kcf:
ATOM        45
            1   C8y C    16.8945  -15.9275
            2   C8x C    16.1629  -16.2443
            3   N4y N    16.9546  -15.1254
            4   C8y C    17.6787  -16.2267
            5   C8y C    15.4099  -15.9420
            6   C8y C    17.7276  -14.9390
            7   C8y C    18.1534  -15.6141
            8   C8y C    14.6998  -16.2962
            9   N5x N    15.2829  -15.1469
            10  C8x C    18.0161  -14.2212
            11  N4y N    15.2270  -13.4227
            12  C8y C    14.1296  -15.7648
            13  C8y C    14.5030  -15.0164
            14  C8y C    17.7207  -13.5042
            15  C8y C    15.3292  -12.6318
            16  C8y C    14.4319  -13.5636
            17  C8x C    14.1787  -14.3097
            18  C8y C    18.0831  -12.7794
            19  N5x N    16.9290  -13.3806
            20  C8y C    14.6086  -12.2908
            21  C8x C    16.0539  -12.2418
            22  C8y C    14.0523  -12.8636
            23  C8y C    17.5136  -12.2274
            24  C8y C    16.7992  -12.5966
            25  C2b C    14.5976  -11.4778
            26  C1a C    13.2511  -12.8636
            27  C1a C    17.5067  -11.4184
            28  C2a C    15.2986  -11.0674
            29  C2b C    18.8816  -12.6460
            30  C2a C    19.4229  -13.2993
            31  C1c C    17.6609  -17.0772
            32  O1a O    18.3874  -17.5172
            33  C1b C    14.6673  -17.0920
            34  C1b C    13.9627  -17.4617
            35  C6a C    13.9301  -18.2533
            36  O6a O    13.2214  -18.6230
            37  O6a O    14.5980  -18.6835
            38  C1a C    13.2804  -15.8081
            39  C1a C    18.9279  -15.6556
            40  Z   Mg   16.0642  -14.2788 #2+
            41  C1b C    16.9128  -17.4868
            42  C7a C    16.8952  -18.3367
            43  O7a O    16.1513  -18.7463
            44  O7a O    17.6216  -18.7768
            45  C1a C    18.3697  -18.3671
BOND        50
            1    14  18 1
            2    14  19 2
            3    15  20 2
            4    15  21 1
            5    16  22 2
            6    18  23 2
            7    19  24 1
            8    20  25 1
            9    22  26 1
            10   23  27 1
            11    6   7 1
            12   12  13 1
            13   16  17 1
            14   20  22 1
            15   21  24 2
            16   23  24 1
            17   25  28 2
            18   18  29 1
            19   29  30 2
            20    1   2 2
            21    4  31 1
            22    1   3 1
            23   31  32 1
            24    1   4 1
            25    8  33 1
            26    2   5 1
            27   33  34 1
            28    3   6 1
            29   34  35 1
            30    4   7 2
            31   35  36 1
            32    5   8 1
            33   35  37 2
            34    5   9 2
            35   12  38 1
            36    6  10 2
            37    7  39 1
            38    8  12 2
            39   11  40 1
            40    3  40 1
            41    9  13 1
            42   31  41 1
            43   10  14 1
            44   41  42 1
            45   11  15 1
            46   42  43 2
            47   11  16 1
            48   42  44 1
            49   13  17 2
            50   44  45 1


entry: C11830
formula: C35H32MgN4O5
name:
--- 
- 13(1)-Oxo-magnesium-protoporphyrin IX 13-monomethyl ester
- 13(1)-Oxo-Mg-protoporphyrin IX 13-monomethyl ester

kcf:
ATOM        45
            1   C8y C    16.8945  -15.5108
            2   C8x C    16.1629  -15.8276
            3   N4y N    16.9546  -14.7087
            4   C8y C    17.6787  -15.8100
            5   C8y C    15.4099  -15.5253
            6   C8y C    17.7276  -14.5224
            7   C8y C    18.1534  -15.1974
            8   C8y C    14.6998  -15.8796
            9   N5x N    15.2829  -14.7302
            10  C8x C    18.0161  -13.8045
            11  N4y N    15.2270  -13.0060
            12  C8y C    14.1296  -15.3481
            13  C8y C    14.5030  -14.5997
            14  C8y C    17.7207  -13.0875
            15  C8y C    15.3292  -12.2151
            16  C8y C    14.4319  -13.1469
            17  C8x C    14.1787  -13.8930
            18  C8y C    18.0831  -12.3628
            19  N5x N    16.9290  -12.9639
            20  C8y C    14.6086  -11.8741
            21  C8x C    16.0539  -11.8251
            22  C8y C    14.0523  -12.4470
            23  C8y C    17.5136  -11.8107
            24  C8y C    16.7992  -12.1799
            25  C2b C    14.5976  -11.0611
            26  C1a C    13.2511  -12.4470
            27  C1a C    17.5067  -11.0017
            28  C2a C    15.2986  -10.6507
            29  C2b C    18.8816  -12.2293
            30  C2a C    19.4229  -12.8826
            31  C5a C    17.6609  -16.6605
            32  O5a O    18.3874  -17.1005
            33  C1b C    14.6673  -16.6753
            34  C1b C    13.9627  -17.0450
            35  C6a C    13.9301  -17.8366
            36  O6a O    13.2214  -18.2063
            37  O6a O    14.5980  -18.2668
            38  C1a C    13.2804  -15.3914
            39  C1a C    18.9279  -15.2390
            40  Z   Mg   16.0642  -13.8622 #2+
            41  C1b C    16.9128  -17.0702
            42  C7a C    16.8952  -17.9200
            43  O7a O    16.1513  -18.3297
            44  O7a O    17.6216  -18.3601
            45  C1a C    18.3697  -17.9505
BOND        50
            1    14  18 1
            2    14  19 2
            3    15  20 2
            4    15  21 1
            5    16  22 2
            6    18  23 2
            7    19  24 1
            8    20  25 1
            9    22  26 1
            10   23  27 1
            11    6   7 1
            12   12  13 1
            13   16  17 1
            14   20  22 1
            15   21  24 2
            16   23  24 1
            17   25  28 2
            18   18  29 1
            19   29  30 2
            20    1   2 2
            21    4  31 1
            22    1   3 1
            23   31  32 2
            24    1   4 1
            25    8  33 1
            26    2   5 1
            27   33  34 1
            28    3   6 1
            29   34  35 1
            30    4   7 2
            31   35  36 1
            32    5   8 1
            33   35  37 2
            34    5   9 2
            35   12  38 1
            36    6  10 2
            37    7  39 1
            38    8  12 2
            39   11  40 1
            40    3  40 1
            41    9  13 1
            42   31  41 1
            43   10  14 1
            44   41  42 1
            45   11  15 1
            46   42  43 2
            47   11  16 1
            48   42  44 1
            49   13  17 2
            50   44  45 1


entry: C11831
formula: C35H30MgN4O5
name:
--- 
- Divinylprotochlorophyllide
- 2,4-Divinylprotochlorophyllide
- Mg-2,4-Divinyl-phaeoporphyrin a5-monomethylester

kcf:
ATOM        45
            1   C8y C    16.8945  -16.1108
            2   C8y C    16.1629  -16.4276
            3   N4y N    16.9546  -15.3087
            4   C8y C    17.6787  -16.4100
            5   C8y C    15.4099  -16.1253
            6   C8y C    17.7276  -15.1265
            7   C8y C    18.1534  -15.8015
            8   C8y C    14.6998  -16.4795
            9   N5x N    15.2829  -15.3302
            10  C8x C    18.0161  -14.4045
            11  N4y N    15.2270  -13.6102
            12  C8y C    14.1296  -15.9523
            13  C8y C    14.5030  -15.1997
            14  C8y C    17.7207  -13.6875
            15  C8y C    15.3292  -12.8151
            16  C8y C    14.4319  -13.7510
            17  C8x C    14.1787  -14.4930
            18  C8y C    18.0831  -12.9627
            19  N5x N    16.9290  -13.5639
            20  C8y C    14.6086  -12.4741
            21  C8x C    16.0539  -12.4251
            22  C8y C    14.0523  -13.0469
            23  C8y C    17.5136  -12.4107
            24  C8y C    16.7992  -12.7841
            25  C2b C    14.5976  -11.6611
            26  C1a C    13.2511  -13.0469
            27  C1a C    17.5067  -11.6017
            28  C2a C    15.2986  -11.2507
            29  C2b C    18.8816  -12.8293
            30  C2a C    19.4229  -13.4868
            31  C5x C    17.4026  -17.2188
            32  C1b C    14.6673  -17.2753
            33  C1b C    13.9627  -17.6450
            34  C6a C    13.9301  -18.4408
            35  O6a O    13.2214  -18.8063
            36  O6a O    14.5980  -18.8668
            37  C1a C    13.2804  -15.9914
            38  C1a C    18.9279  -15.8389
            39  Z   Mg   16.0642  -14.4621 #2+
            40  C1y C    16.5125  -17.2041
            41  O5x O    17.8892  -17.9148
            42  C7a C    16.0473  -17.9147
            43  O7a O    15.1987  -17.8675
            44  O7a O    16.4308  -18.6724
            45  C1a C    15.9615  -19.3871
BOND        51
            1    14  18 1
            2    14  19 2
            3    15  20 2
            4    15  21 1
            5    16  22 2
            6    18  23 2
            7    19  24 1
            8    20  25 1
            9    22  26 1
            10   23  27 1
            11    6   7 1
            12   12  13 1
            13   16  17 1
            14   20  22 1
            15   21  24 2
            16   23  24 1
            17   25  28 2
            18   18  29 1
            19   29  30 2
            20    1   2 2
            21    4  31 1
            22    1   3 1
            23    8  32 1
            24    1   4 1
            25   32  33 1
            26    2   5 1
            27   33  34 1
            28    3   6 1
            29   34  35 1
            30    4   7 2
            31   34  36 2
            32    5   8 1
            33   12  37 1
            34    5   9 2
            35    7  38 1
            36    6  10 2
            37   11  39 1
            38    3  39 1
            39    8  12 2
            40    2  40 1
            41   40  31 1
            42    9  13 1
            43   31  41 2
            44   10  14 1
            45   40  42 1 #Down
            46   11  15 1
            47   42  43 2
            48   11  16 1
            49   42  44 1
            50   13  17 2
            51   44  45 1


entry: C11832
name: --- - Divinyl chlorophyllide a
formula: C35H32MgN4O5
kcf:
ATOM        45
            1   C8y C    16.8945  -15.7983
            2   C8y C    16.1629  -16.1151
            3   N4y N    16.9504  -14.9962
            4   C8y C    17.6787  -16.0975
            5   C8y C    15.4099  -15.8128
            6   C8y C    17.7276  -14.8140
            7   C8y C    18.1534  -15.4891
            8   C1y C    14.6998  -16.1712
            9   N5x N    15.2829  -15.0177
            10  C8x C    18.0161  -14.0962
            11  N4y N    15.2270  -13.2977
            12  C1y C    14.1296  -15.6398
            13  C8y C    14.5030  -14.8872
            14  C8y C    17.7207  -13.3750
            15  C8y C    15.3292  -12.5026
            16  C8y C    14.4319  -13.4386
            17  C8x C    14.1787  -14.1805
            18  C8y C    18.0831  -12.6503
            19  N5x N    16.9290  -13.2556
            20  C8y C    14.6045  -12.1658
            21  C8x C    16.0539  -12.1126
            22  C8y C    14.0523  -12.7386
            23  C8y C    17.5136  -12.0982
            24  C8y C    16.7992  -12.4716
            25  C2b C    14.5976  -11.3528
            26  C1a C    13.2469  -12.7386
            27  C1a C    17.5026  -11.2892
            28  C2a C    15.2944  -10.9424
            29  C2b C    18.8774  -12.5168
            30  C2a C    19.4188  -13.1743
            31  C5x C    17.4026  -16.9064
            32  C1b C    14.6673  -16.9670
            33  C1b C    13.9627  -17.3325
            34  C6a C    13.9260  -18.1283
            35  O6a O    13.2214  -18.4980
            36  O6a O    14.5980  -18.5543
            37  C1a C    13.2804  -15.6789
            38  C1a C    18.9279  -15.5265
            39  Z   Mg   16.0642  -14.1497 #2+
            40  C1y C    16.5125  -16.8917
            41  O5x O    17.8892  -17.6023
            42  C7a C    16.0473  -17.6022
            43  O7a O    15.1987  -17.5551
            44  O7a O    16.4308  -18.3641
            45  C1a C    15.9615  -19.0747
BOND        51
            1    14  18 1
            2    14  19 2
            3    15  20 2
            4    15  21 1
            5    16  22 2
            6    18  23 2
            7    19  24 1
            8    20  25 1
            9    22  26 1
            10   23  27 1
            11    6   7 1
            12   12  13 1
            13   16  17 1
            14   20  22 1
            15   21  24 2
            16   23  24 1
            17   25  28 2
            18   18  29 1
            19   29  30 2
            20    1   2 2
            21    4  31 1
            22    1   3 1
            23    8  32 1 #Up
            24    1   4 1
            25   32  33 1
            26    2   5 1
            27   33  34 1
            28    3   6 1
            29   34  35 1
            30    4   7 2
            31   34  36 2
            32    5   8 1
            33   12  37 1 #Down
            34    5   9 2
            35    7  38 1
            36    6  10 2
            37   11  39 1
            38    3  39 1
            39    8  12 1
            40    2  40 1
            41   40  31 1
            42    9  13 1
            43   31  41 2
            44   10  14 1
            45   40  42 1 #Down
            46   11  15 1
            47   42  43 2
            48   11  16 1
            49   42  44 1
            50   13  17 2
            51   44  45 1


entry: C11833
name: --- - Isoclavulanic acid
formula: C8H9NO5
kcf:
ATOM        14
            1   C1x C    21.9830  -17.4916
            2   C5x C    21.9830  -18.8914
            3   N1y N    23.3828  -18.8914
            4   C1y C    23.3828  -17.4916
            5   C1y C    24.7125  -19.3113
            6   C2y C    25.5523  -18.1914
            7   O2x O    24.7125  -17.0716
            8   C6a C    25.2024  -20.6410
            9   O6a O    26.6021  -20.6410
            10  O6a O    24.3625  -21.7607
            11  O5x O    20.7932  -19.5912
            12  C2b C    26.9477  -18.1914
            13  C1b C    27.6521  -19.4112
            14  O1a O    29.0498  -19.4111
BOND        15
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     1   4 1
            5     3   5 1
            6     5   6 1
            7     6   7 1
            8     4   7 1
            9     5   8 1 #Down
            10    8   9 1
            11    8  10 2
            12    2  11 2
            13    6  12 2
            14   12  13 1
            15   13  14 1


entry: C11834
name: --- - 4-Benzyloxybenzyl alcohol
formula: C14H14O2
kcf:
ATOM        16
            1   C8x C    13.0708  -13.9583
            2   C8x C    13.0708  -14.7875
            3   C8x C    13.7912  -15.2042
            4   C8x C    14.5074  -14.7875
            5   C8y C    14.5074  -13.9583
            6   C8x C    13.7912  -13.5458
            7   C1b C    15.2263  -13.5464
            8   O2a O    15.9446  -13.9594
            9   C8y C    16.6594  -13.5474
            10  C8x C    17.3756  -13.9606
            11  C8x C    18.0946  -13.5487
            12  C8y C    18.0952  -12.7195
            13  C8x C    17.3769  -12.3023
            14  C8x C    16.6579  -12.7184
            15  C1b C    18.8141  -12.3034
            16  O1a O    19.5325  -12.7206
BOND        17
            1     7   8 1
            2     2   3 1
            3     8   9 1
            4     3   4 2
            5     4   5 1
            6     5   6 2
            7     6   1 1
            8     9  10 2
            9    10  11 1
            10   11  12 2
            11   12  13 1
            12   13  14 2
            13   14   9 1
            14    5   7 1
            15   12  15 1
            16    1   2 2
            17   15  16 1


entry: C11837
name: --- - N-Butyryl-L-homoserine lactone
formula: C8H13NO3
kcf:
ATOM        12
            1   C1y C     6.4822  -11.9839
            2   C7x C     7.1434  -12.4873
            3   O7x O     7.8242  -12.0110
            4   C1x C     7.5828  -11.2227
            5   C1x C     6.7553  -11.2018
            6   C1a C     2.8334  -12.3250
            7   C1b C     3.5500  -11.9042
            8   C1b C     4.2751  -12.3168
            9   C5a C     4.9956  -11.8962
            10  N1b N     5.7206  -12.3089
            11  O5a O     4.9875  -11.0625
            12  O7x O     7.1454  -13.2779
BOND        12
            1     1   2 1
            2     6   7 1
            3     2   3 1
            4     7   8 1
            5     3   4 1
            6     8   9 1
            7     4   5 1
            8     9  10 1
            9    10   1 1
            10    5   1 1
            11    9  11 2
            12    2  12 2


entry: C11838
name: --- - 4,5-Dihydroxy-2,3-pentanedione
formula: C5H8O4
kcf:
ATOM        9
            1   C1a C    -1.0000   -3.6708
            2   C5a C    -0.2855   -3.2583
            3   C5a C     0.4289   -3.6708
            4   C1c C     1.1434   -3.2583
            5   C1b C     1.8579   -3.6708
            6   O1a O     1.8500   -4.4917
            7   O1a O     1.1375   -2.4292
            8   O5a O    -0.2917   -2.4292
            9   O5a O     0.4208   -4.4917
BOND        8
            1     4   5 1
            2     2   3 1
            3     5   6 1
            4     1   2 1
            5     4   7 1
            6     3   4 1
            7     2   8 2
            8     3   9 2


entry: C11839
name: --- - N-(3-Oxohexanoyl)homoserine lactone
formula: C10H15NO4
kcf:
ATOM        15
            1   C1y C     7.1587  -12.0101
            2   C1x C     7.3706  -11.2182
            3   C1x C     8.1892  -11.1751
            4   O7x O     8.4830  -11.9403
            5   C7x C     7.8462  -12.4563
            6   C1a C     2.1625  -12.4000
            7   C1b C     2.8750  -11.9875
            8   C1b C     3.5875  -12.4042
            9   C5a C     4.3042  -11.9956
            10  C1b C     5.0164  -12.4121
            11  C5a C     5.7331  -12.0036
            12  N1b N     6.4453  -12.4201
            13  O7x O     7.8416  -13.2833
            14  O5a O     5.7250  -11.1792
            15  O5a O     4.3000  -11.1708
BOND        15
            1     7   8 1
            2     3   4 1
            3     8   9 1
            4     4   5 1
            5     9  10 1
            6     5   1 1
            7    10  11 1
            8    11  12 1
            9    12   1 1
            10    1   2 1
            11    5  13 2
            12    6   7 1
            13   11  14 2
            14    2   3 1
            15    9  15 2


entry: C11840
name: --- - N-(3-Oxododecanoyl)homoserine lactone
formula: C16H27NO4
kcf:
ATOM        21
            1   C1y C     9.3004  -12.0101
            2   C1x C     9.5123  -11.2140
            3   C1x C    10.3350  -11.1709
            4   O7x O    10.6331  -11.9403
            5   C7x C     9.9921  -12.4563
            6   C1b C     4.2792  -12.4000
            7   C1b C     4.9958  -11.9875
            8   C1b C     5.7125  -12.4042
            9   C5a C     6.4335  -11.9956
            10  C1b C     7.1497  -12.4121
            11  C5a C     7.8665  -12.0036
            12  N1b N     8.5828  -12.4201
            13  O7x O     9.9875  -13.2875
            14  O5a O     7.8583  -11.1750
            15  O5a O     6.4292  -11.1666
            16  C1b C     3.5600  -11.9884
            17  C1b C     2.8419  -12.4017
            18  C1b C     2.1228  -11.9901
            19  C1b C     1.4088  -12.4034
            20  C1b C     0.6897  -11.9918
            21  C1a C    -0.0285  -12.4051
BOND        21
            1    10  11 1
            2    11  12 1
            3    12   1 1
            4     1   2 1
            5     5  13 2
            6     6   7 1
            7    11  14 2
            8     2   3 1
            9     9  15 2
            10    7   8 1
            11    6  16 1
            12    3   4 1
            13   16  17 1
            14    8   9 1
            15   17  18 1
            16    4   5 1
            17   18  19 1
            18    9  10 1
            19   19  20 1
            20    5   1 1
            21   20  21 1


entry: C11841
name: --- - N-(3-Oxooctanoyl)homoserine lactone - N-(3-Oxooctanoyl)-L-homoserine lactone - OOHL
formula: C12H19NO4
kcf:
ATOM        17
            1   C1x C    15.5422   -8.6847
            2   C1y C    15.2947   -9.4728
            3   C7x C    15.9693   -9.9464
            4   O7x O    16.6309   -9.4551
            5   C1x C    16.3670   -8.6737
            6   C1a C     8.8459   -9.8834
            7   C1b C     9.5625   -9.4709
            8   C1b C    10.2792   -9.8834
            9   C1b C    10.9959   -9.4709
            10  C1b C    11.7125   -9.8834
            11  C5a C    12.4292   -9.4709
            12  C1b C    13.1459   -9.8834
            13  C5a C    13.8625   -9.4709
            14  N1b N    14.5750   -9.8834
            15  O5a O    13.8625   -8.6417
            16  O5a O    12.4292   -8.6417
            17  O7x O    15.9803  -10.7754
BOND        17
            1     8   9 1
            2     4   5 1
            3     9  10 1
            4     5   1 1
            5    10  11 1
            6    11  12 1
            7     1   2 1
            8    12  13 1
            9     6   7 1
            10   13  14 1
            11    2  14 1 #Up
            12    2   3 1
            13   13  15 2
            14    7   8 1
            15   11  16 2
            16    3   4 1
            17    3  17 2


entry: C11842
name: --- - N-(3-(S)-Hydroxybutyryl)homoserine lactone
formula: C8H13NO4
kcf:
ATOM        13
            1   C1y C     6.4504  -12.0059
            2   C1x C     6.6664  -11.2098
            3   C1x C     7.4892  -11.1667
            4   O7x O     7.7831  -11.9361
            5   C7x C     7.1421  -12.4521
            6   C1b C     4.2997  -12.4079
            7   C5a C     5.0207  -11.9994
            8   N1b N     5.7370  -12.4159
            9   O7x O     7.1375  -13.2833
            10  O5a O     5.0125  -11.1708
            11  C1c C     3.5886  -11.9896
            12  C1a C     2.8708  -12.3963
            13  O1a O     4.1708  -11.4083
BOND        13
            1     1   2 1
            2     5   9 2
            3     7  10 2
            4     2   3 1
            5     3   4 1
            6     4   5 1
            7     5   1 1
            8     6  11 1
            9     6   7 1
            10   11  12 1
            11    7   8 1
            12    8   1 1
            13   11  13 1 #Down


entry: C11843
name: --- - 2 -(Butylamido)-4-hydroxybutanoic acid
formula: C8H15NO4
kcf:
ATOM        13
            1   C1a C    -1.5000   -4.4208
            2   C1b C    -0.7855   -4.0083
            3   C1b C    -0.0711   -4.4208
            4   C5a C     0.6434   -4.0083
            5   N1b N     1.3579   -4.4208
            6   C1c C     2.0724   -4.0083
            7   C6a C     2.7868   -4.4208
            8   C1b C     2.0724   -3.1833
            9   C1b C     2.7833   -2.7625
            10  O1a O     3.4958   -3.1750
            11  O5a O     0.6375   -3.1792
            12  O6a O     2.7792   -5.2417
            13  O6a O     3.5032   -4.0117
BOND        12
            1     6   7 1
            2     3   4 1
            3     6   8 1
            4     8   9 1
            5     4   5 1
            6     9  10 1
            7     2   3 1
            8     4  11 2
            9     5   6 1
            10    7  12 2
            11    1   2 1
            12    7  13 1


entry: C11844
name: --- - N-Heptanoylhomoserine lactone
formula: C11H19NO3
kcf:
ATOM        15
            1   C1y C    17.9025  -14.3733
            2   C7x C    18.5760  -14.8518
            3   O7x O    19.2406  -14.3668
            4   C1x C    18.9794  -13.5806
            5   C1x C    18.1519  -13.5845
            6   C1b C    14.9792  -14.2959
            7   C1b C    15.7000  -14.7084
            8   C5a C    16.4233  -14.2968
            9   N1b N    17.1456  -14.7101
            10  C1b C    14.2600  -14.7075
            11  O5a O    16.4243  -13.4634
            12  O7x O    18.5904  -15.6324
            13  C1b C    13.5377  -14.2942
            14  C1b C    12.8186  -14.7058
            15  C1a C    12.0963  -14.2925
BOND        15
            1     7   8 1
            2     3   4 1
            3     8   9 1
            4     1   9 1 #Up
            5     4   5 1
            6     6  10 1
            7     5   1 1
            8     8  11 2
            9     2  12 2
            10    1   2 1
            11   10  13 1
            12    6   7 1
            13   13  14 1
            14    2   3 1
            15   14  15 1


entry: C11845
name: --- - N-(3-Hydroxy-7-cis-tetradecenoyl)homoserine lactone
formula: C18H31NO4
kcf:
ATOM        23
            1   C1y C    20.4615  -13.9256
            2   C7x C    21.1322  -14.4082
            3   O7x O    21.8001  -13.9231
            4   C1x C    21.5434  -13.1396
            5   C1x C    20.7158  -13.1383
            6   C1a C     9.5416  -13.9750
            7   C1b C    10.2583  -14.3875
            8   C1b C    10.9791  -13.9709
            9   C1b C    11.7001  -14.3794
            10  C1b C    12.4205  -13.9629
            11  C1b C    13.1457  -14.3714
            12  C2b C    13.8661  -13.9550
            13  C2b C    14.6958  -13.9542
            14  C1b C    15.4167  -14.3667
            15  C1b C    16.1375  -13.9500
            16  C1b C    16.8584  -14.3586
            17  C1c C    17.5791  -13.9417
            18  C1b C    18.3002  -14.3500
            19  C5a C    19.0206  -13.9334
            20  N1b N    19.7457  -14.3417
            21  O7x O    21.1372  -15.1591
            22  O1a O    17.5743  -13.1084
            23  O5a O    19.0158  -13.1001
BOND        23
            1    11  12 1
            2     1   2 1
            3    12  13 2
            4     6   7 1
            5    13  14 1
            6     2   3 1
            7    14  15 1
            8     7   8 1
            9    15  16 1
            10    3   4 1
            11   16  17 1
            12    8   9 1
            13   17  18 1
            14    4   5 1
            15   18  19 1
            16    9  10 1
            17   19  20 1
            18    1  20 1 #Up
            19    5   1 1
            20    2  21 2
            21   10  11 1
            22   17  22 1
            23   19  23 2


entry: C11846
name: --- - Cyclo(deltaAla-L-Val)
formula: C8H12N2O2
kcf:
ATOM        12
            1   N1x N    16.7373  -13.2952
            2   C5x C    16.0176  -12.8844
            3   C1y C    15.3000  -13.2988
            4   N1x N    15.3021  -14.1279
            5   C5x C    16.0218  -14.5428
            6   C2y C    16.7394  -14.1243
            7   C2a C    17.4642  -14.5302
            8   O5x O    16.0372  -15.3704
            9   O5x O    16.0162  -12.0554
            10  C1c C    14.5855  -12.8863
            11  C1a C    14.5840  -12.0573
            12  C1a C    13.8709  -13.3025
BOND        12
            1     6   7 2
            2     1   2 1
            3     5   8 2
            4     2   3 1
            5     2   9 2
            6     3   4 1
            7     3  10 1 #Up
            8     4   5 1
            9    10  11 1
            10    5   6 1
            11   10  12 1
            12    6   1 1


entry: C11847
name: --- - Cyclo(L-Phe-L-Pro)
formula: C14H16N2O2
kcf:
ATOM        18
            1   C8y C    14.3125  -14.7958
            2   C8x C    13.5959  -14.3833
            3   C8x C    12.8803  -14.7977
            4   C8x C    12.8814  -15.6246
            5   C8x C    13.5981  -16.0371
            6   C8x C    14.3136  -15.6227
            7   C1x C    17.9688  -14.5770
            8   C1x C    17.9612  -15.9223
            9   C1x C    18.4553  -15.2488
            10  C1y C    17.1767  -15.6528
            11  N1y N    17.1866  -14.8271
            12  C5x C    16.4735  -14.4018
            13  C1y C    15.7527  -14.8060
            14  N1x N    15.7373  -15.6336
            15  C5x C    16.4504  -16.0630
            16  O5x O    16.4404  -16.8937
            17  O5x O    16.4834  -13.5710
            18  C1b C    15.0292  -14.3875
BOND        20
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6    10  11 1
            7    11  12 1
            8    12  13 1
            9    13  14 1
            10   14  15 1
            11   15  10 1
            12    7  11 1
            13   10   8 1
            14   15  16 2
            15    8   9 1
            16   12  17 2
            17    9   7 1
            18    6   1 1
            19   13  18 1 #Up
            20   18   1 1


entry: C11848
name: --- - 2-Heptyl-3-hydroxy-quinolone
formula: C16H21NO2
kcf:
ATOM        19
            1   C8y C    13.8083  -15.0666
            2   C8y C    13.8041  -14.2375
            3   N2x N    14.5207  -13.8172
            4   C2y C    15.2415  -14.2303
            5   C1y C    15.2456  -15.0594
            6   C5x C    14.5291  -15.4755
            7   C8x C    12.3750  -15.0708
            8   C8x C    12.3708  -14.2417
            9   C8x C    13.0874  -13.8214
            10  C8x C    13.0958  -15.4797
            11  C1b C    15.9541  -13.8167
            12  C1b C    16.6666  -14.2375
            13  C1b C    17.3876  -13.8248
            14  C1b C    18.1040  -14.2455
            15  C1b C    18.8248  -13.8328
            16  C1b C    19.5412  -14.2534
            17  C1a C    20.2621  -13.8407
            18  O1a O    15.9663  -15.4683
            19  O5x O    14.5332  -16.3047
BOND        20
            1     9   2 1
            2     1  10 1
            3    10   7 2
            4     4   5 1
            5     4  11 1
            6     5   6 1
            7    11  12 1
            8     6   1 1
            9    12  13 1
            10   13  14 1
            11    1   2 2
            12   14  15 1
            13    2   3 1
            14   15  16 1
            15    3   4 2
            16   16  17 1
            17    7   8 1
            18    5  18 1
            19    8   9 2
            20    6  19 2


entry: C11849
name: --- - 3-Hydroxy-palmitic acid methyl ester
formula: C17H34O3
kcf:
ATOM        20
            1   O7a O    -1.3250   -6.3833
            2   C7a C    -0.6105   -5.9708
            3   C1b C     0.1039   -6.3833
            4   C1c C     0.8184   -5.9708
            5   C1b C     1.5329   -6.3833
            6   C1b C     2.2474   -5.9708
            7   C1b C     2.9618   -6.3833
            8   C1b C     3.6763   -5.9708
            9   C1b C     4.3908   -6.3833
            10  C1b C     5.1052   -5.9708
            11  C1b C     5.8197   -6.3833
            12  C1b C     6.5342   -5.9708
            13  C1b C     7.2487   -6.3833
            14  C1b C     7.9631   -5.9708
            15  C1b C     8.6776   -6.3833
            16  C1b C     9.3921   -5.9708
            17  O7a O    -0.6105   -5.1458
            18  O1a O     0.8184   -5.1458
            19  C1a C    -2.0395   -5.9708
            20  C1a C    10.1065   -6.3833
BOND        19
            1     2   3 1
            2    10  11 1
            3     5   6 1
            4    11  12 1
            5     1   2 1
            6    12  13 1
            7     6   7 1
            8    13  14 1
            9     3   4 1
            10   14  15 1
            11    7   8 1
            12   15  16 1
            13    2  17 2
            14    8   9 1
            15    4  18 1
            16    4   5 1
            17    1  19 1
            18    9  10 1
            19   16  20 1


entry: C11850
name: --- - Divinylchlorophyll a
formula: C55H70MgN4O5
kcf:
ATOM        65
            1   C1b C     6.2583  -11.5375
            2   C1b C     6.9375  -11.1584
            3   C1c C     7.6125  -11.5584
            4   C1b C     8.2917  -11.1750
            5   C1b C     8.9625  -11.5750
            6   C1b C     9.6417  -11.1959
            7   C1c C    10.3167  -11.5917
            8   C1b C    10.9958  -11.2125
            9   C1b C    11.6667  -11.6125
            10  C1b C    12.3458  -11.2334
            11  C1c C    13.0208  -11.6292
            12  C1a C    13.0131  -12.4117
            13  C1a C    13.7035  -11.2467
            14  C1a C    10.3084  -12.3742
            15  C1a C     7.6042  -12.3409
            16  C1b C     5.5958  -11.1459
            17  C2c C     4.9208  -11.5209
            18  C2b C     4.2583  -11.1250
            19  C1b C     3.5833  -11.5000
            20  C1a C     4.9115  -12.2941
            21  O7a O     2.9187  -11.1071
            22  C7a C     2.9332  -10.3350
            23  O7a O     3.6040   -9.9600
            24  C1b C     2.2686   -9.9379
            25  C8y C     4.0820   -5.7442
            26  C8y C     3.3671   -6.0485
            27  N4y N     4.1379   -4.9629
            28  C8y C     4.8456   -6.0347
            29  C8y C     2.6349   -5.7545
            30  C1y C     3.6997   -6.7772
            31  C8y C     4.8984   -4.7808
            32  Z   Mg    3.3319   -4.1431 #2+
            33  C8y C     5.3117   -5.4391
            34  C5x C     4.4671   -6.7772
            35  C1y C     1.9414   -6.1051
            36  N5x N     2.5163   -4.9802
            37  C8x C     5.1786   -4.0796
            38  N4y N     2.4561   -3.3019
            39  C1a C     6.0964   -5.4391
            40  O5x O     5.0465   -7.3160
            41  C1y C     1.3879   -5.5440
            42  C8y C     1.7488   -4.8539
            43  C8y C     4.8874   -3.3792
            44  C8y C     2.5583   -2.5318
            45  C8y C     1.6819   -3.4386
            46  C1a C     0.6033   -5.5371
            47  C8x C     1.4370   -4.1638
            48  C8y C     5.2414   -2.6753
            49  N5x N     4.1207   -3.2640
            50  C8y C     1.8503   -2.1950
            51  C8x C     3.2622   -2.1460
            52  C8y C     1.3107   -2.7595
            53  C8y C     4.6845   -2.1357
            54  C8y C     3.9909   -2.4966
            55  C2b C     1.8434   -1.4069
            56  C1a C     0.5260   -2.7595
            57  C1a C     4.6776   -1.3476
            58  C2a C     2.5235   -1.0049
            59  C2b C     6.0191   -2.5418
            60  C2a C     6.5231   -3.1476
            61  C1b C     2.2750   -6.7709
            62  C7a C     3.6917   -7.5750
            63  O7a O     2.9992   -7.9628
            64  C1a C     2.9911   -8.7606
            65  O7a O     4.3761   -7.9809
BOND        71
            1    21  22 1
            2     5   6 1
            3    22  23 2
            4    11  12 1
            5    22  24 1
            6     1   2 1
            7    11  13 1
            8     6   7 1
            9     7  14 1 #Up
            10    3   4 1
            11    3  15 1 #Up
            12    7   8 1
            13    1  16 1
            14   25  26 2
            15   25  27 1
            16   25  28 1
            17   26  29 1
            18   26  30 1
            19   27  31 1
            20   27  32 1
            21   28  33 2
            22   28  34 1
            23   29  35 1
            24   29  36 2
            25   31  37 2
            26   32  38 1
            27   33  39 1
            28   34  40 2
            29   35  41 1
            30   36  42 1
            31   37  43 1
            32   38  44 1
            33   38  45 1
            34   41  46 1 #Down
            35   42  47 2
            36   43  48 1
            37   43  49 2
            38   44  50 2
            39   44  51 1
            40   45  52 2
            41   48  53 2
            42   49  54 1
            43   50  55 1
            44   52  56 1
            45   53  57 1
            46   30  34 1
            47   31  33 1
            48   41  42 1
            49   45  47 1
            50   50  52 1
            51   51  54 2
            52   53  54 1
            53   16  17 1
            54   55  58 2
            55    8   9 1
            56   17  18 2
            57   48  59 1
            58    4   5 1
            59   59  60 2
            60   18  19 1
            61   35  61 1 #Up
            62   61  24 1
            63    9  10 1
            64   30  62 1 #Down
            65   17  20 1
            66   62  63 1
            67    2   3 1
            68   63  64 1
            69   19  21 1
            70   62  65 2
            71   10  11 1


entry: C11851
name: --- - Zn-Bacterio-chlorophyll a - Zinc bacteriochlorophyll a
formula: C55H74N4O6Zn
kcf:
ATOM        66
            1   C1b C    16.3708  -16.4458
            2   C1b C    17.0500  -16.0667
            3   C1c C    17.7250  -16.4667
            4   C1b C    18.4042  -16.0833
            5   C1b C    19.0750  -16.4833
            6   C1b C    19.7542  -16.1042
            7   C1c C    20.4292  -16.5000
            8   C1b C    21.1083  -16.1208
            9   C1b C    21.7792  -16.5208
            10  C1b C    22.4583  -16.1417
            11  C1c C    23.1333  -16.5375
            12  C1a C    23.1256  -17.3200
            13  C1a C    23.8160  -16.1550
            14  C1a C    20.4209  -17.2825
            15  C1a C    17.7167  -17.2492
            16  C1b C    15.7083  -16.0542
            17  C2c C    15.0333  -16.4292
            18  C2b C    14.3708  -16.0333
            19  C1b C    13.6958  -16.4083
            20  C1a C    15.0240  -17.2024
            21  O7a O    13.0312  -16.0154
            22  C7a C    13.0457  -15.2433
            23  O7a O    13.7165  -14.8683
            24  C1b C    12.3811  -14.8462
            25  C8y C    14.1945  -10.6525
            26  C8y C    13.4796  -10.9568
            27  N4y N    14.2504   -9.8712
            28  C8y C    14.9581  -10.9430
            29  C8y C    12.7474  -10.6628
            30  C1y C    13.8122  -11.6855
            31  C8y C    15.0109   -9.6891
            32  Z   Zn   13.4444   -9.0514 #2+
            33  C8y C    15.4242  -10.3474
            34  C5x C    14.5796  -11.6855
            35  C1y C    12.0539  -11.0134
            36  N5x N    12.6288   -9.8885
            37  C8x C    15.2911   -8.9879
            38  N4y N    12.5686   -8.2102
            39  C1a C    16.2089  -10.3474
            40  O5x O    15.1590  -12.2243
            41  C1y C    11.5004  -10.4523
            42  C8y C    11.8613   -9.7622
            43  C8y C    14.9999   -8.2875
            44  C8y C    12.6708   -7.4401
            45  C8y C    11.7944   -8.3469
            46  C1a C    10.7158  -10.4454
            47  C8x C    11.5495   -9.0721
            48  C1y C    15.3539   -7.5836
            49  N5x N    14.2332   -8.1723
            50  C8y C    11.9628   -7.1033
            51  C8x C    13.3747   -7.0543
            52  C8y C    11.4232   -7.6678
            53  C1y C    14.7970   -7.0440
            54  C8y C    14.1034   -7.4049
            55  C5a C    11.9559   -6.3152
            56  C1a C    10.6385   -7.6678
            57  C1a C    14.7901   -6.2559
            58  C1a C    12.6360   -5.9132
            59  O5a O    11.2688   -5.9293
            60  C1b C    16.1316   -7.4501
            61  C1a C    16.6356   -8.0559
            62  C1b C    12.3875  -11.6792
            63  C7a C    13.8042  -12.4833
            64  O7a O    13.1117  -12.8711
            65  C1a C    13.1036  -13.6689
            66  O7a O    14.4886  -12.8892
BOND        72
            1    21  22 1
            2     5   6 1
            3    22  23 2
            4    11  12 1
            5    22  24 1
            6     1   2 1
            7    11  13 1
            8     6   7 1
            9     7  14 1 #Up
            10    3   4 1
            11    3  15 1 #Up
            12    7   8 1
            13    1  16 1
            14   25  26 2
            15   25  27 1
            16   25  28 1
            17   26  29 1
            18   26  30 1
            19   27  31 1
            20   27  32 1
            21   28  33 2
            22   28  34 1
            23   29  35 1
            24   29  36 2
            25   31  37 2
            26   32  38 1
            27   33  39 1
            28   34  40 2
            29   35  41 1
            30   36  42 1
            31   37  43 1
            32   38  44 1
            33   38  45 1
            34   41  46 1 #Down
            35   42  47 2
            36   43  48 1
            37   43  49 2
            38   44  50 2
            39   44  51 1
            40   45  52 2
            41   48  53 1
            42   49  54 1
            43   50  55 1
            44   52  56 1
            45   53  57 1 #Down
            46   30  34 1
            47   31  33 1
            48   41  42 1
            49   45  47 1
            50   50  52 1
            51   51  54 2
            52   53  54 1
            53   16  17 1
            54   55  58 1
            55    8   9 1
            56   55  59 2
            57   17  18 2
            58   48  60 1 #Up
            59    4   5 1
            60   60  61 1
            61   18  19 1
            62   35  62 1 #Up
            63   62  24 1
            64    9  10 1
            65   30  63 1 #Down
            66   17  20 1
            67   63  64 1
            68    2   3 1
            69   64  65 1
            70   19  21 1
            71   63  66 2
            72   10  11 1


entry: C11852
name: --- - Zinc gluconate
formula: (C6H11O7)2. Zn
kcf:
ATOM        27
            1   O1a O    20.3474  -19.0371
            2   C1b C    21.5606  -18.3388
            3   C1c C    22.7739  -19.0300
            4   C1c C    23.9870  -18.3317
            5   C1c C    25.1931  -19.0231
            6   C1c C    26.4064  -18.3248
            7   C6a C    27.6196  -19.0160
            8   O0  O    28.8327  -18.3177 #-
            9   O1a O    22.7668  -20.4335
            10  O1a O    23.9799  -16.9280
            11  O1a O    25.1860  -20.4266
            12  O1a O    26.3992  -16.9211
            13  O6a O    27.6825  -20.4195
            14  Z   Zn   31.3860  -18.9665 #2+
            15  O1a O    20.3474  -19.0371
            16  C1b C    21.5606  -18.3388
            17  C1c C    22.7739  -19.0300
            18  O1a O    22.7668  -20.4335
            19  C1c C    23.9870  -18.3317
            20  C1c C    25.1931  -19.0231
            21  O1a O    25.1860  -20.4266
            22  C1c C    26.4064  -18.3248
            23  O1a O    26.3992  -16.9211
            24  C6a C    27.6196  -19.0160
            25  O6a O    27.6825  -20.4195
            26  O0  O    28.8327  -18.3177 #-
            27  O1a O    23.9799  -16.9280
BOND        24
            1     5  11 1 #Up
            2     4   5 1
            3     6  12 1 #Up
            4     1   2 1
            5     7  13 2
            6     5   6 1
            7     6   7 1
            8     2   3 1
            9     7   8 1
            10    3   9 1 #Down
            11    3   4 1
            12    4  10 1 #Up
            13   20  21 1 #Up
            14   19  20 1
            15   22  23 1 #Up
            16   15  16 1
            17   24  25 2
            18   20  22 1
            19   22  24 1
            20   16  17 1
            21   24  26 1
            22   17  18 1 #Down
            23   17  19 1
            24   19  27 1 #Up


entry: C11853
name: --- - Gibberellin A14 aldehyde
formula: C20H28O4
kcf:
ATOM        24
            1   C1z C     4.9700  -11.5725
            2   C1y C     4.9769  -12.3579
            3   C1y C     4.2895  -11.1764
            4   C1x C     5.6573  -11.1799
            5   C1x C     5.6504  -11.9617
            6   C1y C     3.6133  -12.3613
            7   C4a C     5.7098  -12.7858
            8   C1z C     3.6133  -11.5725
            9   C1x C     4.2930  -10.3911
            10  C1y C     5.6573  -10.3945
            11  C2y C     6.3302  -10.7803
            12  C1z C     2.9259  -12.7574
            13  O4a O     5.7064  -13.6449
            14  C1x C     2.9259  -11.1764
            15  C1a C     3.6022  -10.7803
            16  C1x C     4.9735  -10.0018
            17  C2a C     7.0879  -10.5767
            18  C1y C     2.2420  -12.3613
            19  C6a C     2.5263  -13.4345
            20  C1a C     3.3151  -13.4345
            21  C1x C     2.2420  -11.5725
            22  O6a O     1.7444  -13.4310
            23  O6a O     2.9190  -14.1183
            24  O1a O     1.5542  -12.7500
BOND        27
            1     1   3 1
            2     1   4 1
            3     1   5 1 #Up
            4     2   6 1
            5     2   7 1 #Up
            6     3   8 1
            7     3   9 1
            8     4  10 1
            9     5  11 1
            10    6  12 1
            11    7  13 2
            12    8  14 1
            13    8  15 1 #Down
            14    9  16 1
            15   11  17 2
            16   12  18 1
            17   12  19 1 #Down
            18   12  20 1 #Up
            19   14  21 1
            20   19  22 1
            21   19  23 2
            22    6   8 1
            23   10  11 1 #Up
            24   10  16 1
            25   18  21 1
            26   18  24 1 #Up
            27    1   2 1


entry: C11854
name: --- - Gibberellin A51-catabolite
formula: C19H22O5
kcf:
ATOM        24
            1   C1z C     0.0241   -3.7309
            2   C1y C     0.0310   -4.5038
            3   C1y C    -0.6397   -3.3431
            4   C1x C     0.7031   -3.3466
            5   C1x C     0.6962   -4.1159
            6   C1y C    -1.3034   -4.5072
            7   C6a C     0.7514   -4.9233
            8   C2y C    -1.3034   -3.7309
            9   C1x C    -0.6362   -2.5745
            10  C1y C     0.7031   -2.5779
            11  C2y C     1.3594   -2.9553
            12  C1z C    -1.9741   -4.8949
            13  O6a O     1.4822   -4.4969
            14  O6a O     0.7480   -5.7658
            15  C2x C    -1.9741   -3.3431
            16  C1x C     0.0276   -2.1935
            17  C2a C     2.1046   -2.7600
            18  C1x C    -2.6456   -4.5072
            19  C6a C    -2.3695   -5.5553
            20  C1a C    -1.6682   -5.5262
            21  C5x C    -2.6456   -3.7309
            22  O6a O    -3.1348   -5.5518
            23  O6a O    -1.9810   -6.2267
            24  O5x O    -3.3208   -3.3375
BOND        27
            1     1   4 1
            2     1   5 1 #Up
            3     2   6 1
            4     2   7 1 #Up
            5     3   8 1
            6     3   9 1
            7     4  10 1
            8     5  11 1
            9     6  12 1
            10    7  13 1
            11    7  14 2
            12    8  15 2
            13    9  16 1
            14   11  17 2
            15   12  18 1
            16   12  19 1 #Down
            17   12  20 1 #Up
            18   15  21 1
            19   19  22 1
            20   19  23 2
            21    6   8 1
            22   10  11 1 #Up
            23   10  16 1
            24   18  21 1
            25    1   2 1
            26   21  24 2
            27    1   3 1


entry: C11855
name: --- - Gibberellin A29-catabolite
formula: C19H22O6
kcf:
ATOM        25
            1   C1z C     0.0241   -3.7309
            2   C1y C     0.0310   -4.5038
            3   C1y C    -0.6397   -3.3431
            4   C1x C     0.7031   -3.3466
            5   C1x C     0.6962   -4.1159
            6   C1y C    -1.3034   -4.5072
            7   C6a C     0.7514   -4.9233
            8   C2y C    -1.3034   -3.7309
            9   C1x C    -0.6362   -2.5745
            10  C1z C     0.7031   -2.5779
            11  C2y C     1.3594   -2.9553
            12  C1z C    -1.9741   -4.8949
            13  O6a O     1.4822   -4.4969
            14  O6a O     0.7480   -5.7658
            15  C2x C    -1.9741   -3.3431
            16  C1x C     0.0276   -2.1935
            17  C2a C     2.1046   -2.7600
            18  C1x C    -2.6456   -4.5072
            19  C6a C    -2.3695   -5.5553
            20  C1a C    -1.6682   -5.5262
            21  C5x C    -2.6456   -3.7309
            22  O6a O    -3.1348   -5.5518
            23  O6a O    -1.9810   -6.2267
            24  O5x O    -3.3208   -3.3375
            25  O1a O     1.0833   -1.9083
BOND        28
            1     1   4 1
            2     1   5 1 #Up
            3     2   6 1
            4     2   7 1 #Up
            5     3   8 1
            6     3   9 1
            7     4  10 1
            8     5  11 1
            9     6  12 1
            10    7  13 1
            11    7  14 2
            12    8  15 2
            13    9  16 1
            14   11  17 2
            15   12  18 1
            16   12  19 1 #Down
            17   12  20 1 #Up
            18   15  21 1
            19   19  22 1
            20   19  23 2
            21    6   8 1
            22   10  11 1 #Up
            23   10  16 1
            24   18  21 1
            25    1   2 1
            26   21  24 2
            27    1   3 1
            28   10  25 1


entry: C11856
name: --- - Gibberellin A6
formula: C19H22O6
kcf:
ATOM        25
            1   C1z C     4.7783  -12.0184
            2   C1y C     4.7852  -12.8038
            3   C1y C     4.0978  -11.6223
            4   C1x C     5.4656  -11.6258
            5   C1x C     5.4587  -12.4076
            6   C1y C     3.4216  -12.8072
            7   C6a C     5.5181  -13.2317
            8   C1z C     3.4216  -12.0184
            9   C1x C     4.1013  -10.8370
            10  C1z C     5.4656  -10.8404
            11  C2y C     6.1385  -11.2262
            12  O6a O     5.5147  -14.0908
            13  C2a C     6.8962  -11.0226
            14  C1x C     4.7791  -10.4459
            15  C1x C     2.7583  -11.6566
            16  O7x O     3.4219  -11.2765
            17  C1z C     2.7583  -13.1988
            18  C1y C     2.0975  -12.0365
            19  C1y C     2.0975  -12.8077
            20  C1a C     2.7542  -13.9624
            21  C7x C     2.5458  -12.3249
            22  O7x O     3.0125  -12.3249
            23  O2x O     1.4333  -12.4125
            24  O1a O     5.8541  -10.1542
            25  O6a O     6.2500  -12.8042
BOND        30
            1     6   8 1
            2    10  11 1 #Up
            3     1   2 1
            4     1   3 1
            5     1   4 1
            6     1   5 1 #Up
            7     2   6 1
            8     2   7 1 #Up
            9     3   8 1
            10    3   9 1
            11    4  10 1
            12    5  11 1
            13    7  12 2
            14    8  15 1
            15    8  16 1 #Down
            16    6  17 1
            17   15  18 1
            18   17  19 1
            19   18  19 1
            20   17  20 1 #Up
            21   17  21 1 #Down
            22   21  16 1
            23   21  22 2
            24   18  23 1 #Up
            25   19  23 1 #Up
            26    9  14 1
            27   10  24 1
            28   11  13 2
            29    7  25 1
            30   14  10 1


entry: C11857
name: --- - Gibberellin A12
formula: C20H28O4
kcf:
ATOM        24
            1   C1z C     5.5991  -11.5809
            2   C1y C     5.6060  -12.3538
            3   C1y C     4.9353  -11.1931
            4   C1x C     6.2781  -11.1966
            5   C1x C     6.2712  -11.9659
            6   C1y C     4.2716  -12.3572
            7   C6a C     6.3264  -12.7733
            8   C1z C     4.2716  -11.5809
            9   C1x C     4.9388  -10.4245
            10  C1y C     6.2781  -10.4279
            11  C2y C     6.9344  -10.8053
            12  C1z C     3.6009  -12.7449
            13  O6a O     7.0572  -12.3469
            14  O6a O     6.3230  -13.6158
            15  C1x C     3.6009  -11.1931
            16  C1a C     4.1855  -10.5845
            17  C1x C     5.6026  -10.0435
            18  C2a C     7.6796  -10.6100
            19  C1x C     2.9294  -12.3572
            20  C6a C     3.2055  -13.4053
            21  C1a C     3.9068  -13.3762
            22  C1x C     2.9294  -11.5809
            23  O6a O     2.4402  -13.4018
            24  O6a O     3.5940  -14.0767
BOND        27
            1     1   3 1
            2     1   4 1
            3     1   5 1 #Up
            4     2   6 1
            5     2   7 1 #Up
            6     3   8 1
            7     3   9 1
            8     4  10 1
            9     5  11 1
            10    6  12 1
            11    7  13 1
            12    7  14 2
            13    8  15 1
            14    8  16 1 #Down
            15    9  17 1
            16   11  18 2
            17   12  19 1
            18   12  20 1 #Down
            19   12  21 1 #Up
            20   15  22 1
            21   20  23 1
            22   20  24 2
            23    6   8 1
            24   10  11 1 #Up
            25   10  17 1
            26   19  22 1
            27    1   2 1


entry: C11858
name: --- - Gibberellin A14
formula: C20H28O5
kcf:
ATOM        25
            1   C1z C     5.5991  -11.5809
            2   C1y C     5.6060  -12.3538
            3   C1y C     4.9353  -11.1931
            4   C1x C     6.2781  -11.1966
            5   C1x C     6.2712  -11.9659
            6   C1y C     4.2716  -12.3572
            7   C6a C     6.3264  -12.7733
            8   C1z C     4.2716  -11.5809
            9   C1x C     4.9388  -10.4245
            10  C1y C     6.2781  -10.4279
            11  C2y C     6.9344  -10.8053
            12  C1z C     3.6009  -12.7449
            13  O6a O     7.0572  -12.3469
            14  O6a O     6.3230  -13.6158
            15  C1x C     3.6009  -11.1931
            16  C1a C     4.1855  -10.5845
            17  C1x C     5.6026  -10.0435
            18  C2a C     7.6796  -10.6100
            19  C1y C     2.9294  -12.3572
            20  C6a C     3.2055  -13.4053
            21  C1a C     3.9068  -13.3762
            22  C1x C     2.9294  -11.5809
            23  O6a O     2.4402  -13.4018
            24  O6a O     3.5940  -14.0767
            25  O1a O     2.2542  -12.7417
BOND        28
            1     1   3 1
            2     1   4 1
            3     1   5 1 #Up
            4     2   6 1
            5     2   7 1 #Up
            6     3   8 1
            7     3   9 1
            8     4  10 1
            9     5  11 1
            10    6  12 1
            11    7  13 1
            12    7  14 2
            13    8  15 1
            14    8  16 1 #Down
            15    9  17 1
            16   11  18 2
            17   12  19 1
            18   12  20 1 #Down
            19   12  21 1 #Up
            20   15  22 1
            21   20  23 1
            22   20  24 2
            23    6   8 1
            24   10  11 1 #Up
            25   10  17 1
            26   19  22 1
            27    1   2 1
            28   19  25 1 #Up


entry: C11859
name: --- - Gibberellin A37 open lactone
formula: C20H28O6
kcf:
ATOM        26
            1   C1z C     5.6199  -11.6017
            2   C1y C     5.6268  -12.3746
            3   C1y C     4.9561  -11.2139
            4   C1x C     6.2989  -11.2174
            5   C1x C     6.2920  -11.9867
            6   C1y C     4.2924  -12.3780
            7   C6a C     6.3472  -12.7941
            8   C1z C     4.2924  -11.6017
            9   C1x C     4.9596  -10.4453
            10  C1y C     6.2989  -10.4487
            11  C2y C     6.9552  -10.8261
            12  C1z C     3.6217  -12.7657
            13  O6a O     7.0780  -12.3677
            14  O6a O     6.3438  -13.6366
            15  C1x C     3.6217  -11.2139
            16  C1b C     4.2063  -10.6053
            17  C1x C     5.6234  -10.0643
            18  C2a C     7.7004  -10.6308
            19  C1y C     2.9502  -12.3780
            20  C6a C     3.2263  -13.4261
            21  C1a C     3.9276  -13.3970
            22  C1x C     2.9502  -11.6017
            23  O6a O     2.4610  -13.4226
            24  O6a O     3.6148  -14.0975
            25  O1a O     2.2750  -12.7625
            26  O1a O     3.3375  -10.1000
BOND        29
            1     1   4 1
            2     1   5 1 #Up
            3     2   6 1
            4     2   7 1 #Up
            5     3   8 1
            6     3   9 1
            7     4  10 1
            8     5  11 1
            9     6  12 1
            10    7  13 1
            11    7  14 2
            12    8  15 1
            13    8  16 1 #Down
            14    9  17 1
            15   11  18 2
            16   12  19 1
            17   12  20 1 #Down
            18   12  21 1 #Up
            19   15  22 1
            20   20  23 1
            21   20  24 2
            22    6   8 1
            23   10  11 1 #Up
            24   10  17 1
            25   19  22 1
            26    1   2 1
            27   19  25 1 #Up
            28    1   3 1
            29   16  26 1


entry: C11860
name: --- - Gibberellin A15 open lactone
formula: C20H28O5
kcf:
ATOM        25
            1   C1z C     5.6199  -11.6017
            2   C1y C     5.6268  -12.3746
            3   C1y C     4.9561  -11.2139
            4   C1x C     6.2989  -11.2174
            5   C1x C     6.2920  -11.9867
            6   C1y C     4.2924  -12.3780
            7   C6a C     6.3472  -12.7941
            8   C1z C     4.2924  -11.6017
            9   C1x C     4.9596  -10.4453
            10  C1y C     6.2989  -10.4487
            11  C2y C     6.9552  -10.8261
            12  C1z C     3.6217  -12.7657
            13  O6a O     7.0780  -12.3677
            14  O6a O     6.3438  -13.6366
            15  C1x C     3.6217  -11.2139
            16  C1b C     4.2063  -10.6053
            17  C1x C     5.6234  -10.0643
            18  C2a C     7.7004  -10.6308
            19  C1x C     2.9502  -12.3780
            20  C6a C     3.2263  -13.4261
            21  C1a C     3.9276  -13.3970
            22  C1x C     2.9502  -11.6017
            23  O6a O     2.4610  -13.4226
            24  O6a O     3.6148  -14.0975
            25  O1a O     3.3375  -10.1000
BOND        28
            1     1   3 1
            2     1   4 1
            3     1   5 1 #Up
            4     2   6 1
            5     2   7 1 #Up
            6     3   8 1
            7     3   9 1
            8     4  10 1
            9     5  11 1
            10    6  12 1
            11    7  13 1
            12    7  14 2
            13    8  15 1
            14    8  16 1 #Down
            15    9  17 1
            16   11  18 2
            17   12  19 1
            18   12  20 1 #Down
            19   12  21 1 #Up
            20   15  22 1
            21   20  23 1
            22   20  24 2
            23    6   8 1
            24   10  11 1 #Up
            25   10  17 1
            26   19  22 1
            27    1   2 1
            28   16  25 1


entry: C11861
name: --- - Gibberellin A24
formula: C20H26O5
kcf:
ATOM        25
            1   C1z C     4.8617  -11.7059
            2   C1y C     4.8686  -12.4788
            3   C1y C     4.1979  -11.3181
            4   C1x C     5.5407  -11.3216
            5   C1x C     5.5338  -12.0909
            6   C1y C     3.5342  -12.4822
            7   C6a C     5.5890  -12.8983
            8   C1z C     3.5342  -11.7059
            9   C1x C     4.2014  -10.5495
            10  C1y C     5.5407  -10.5529
            11  C2y C     6.1970  -10.9303
            12  C1z C     2.8635  -12.8699
            13  O6a O     6.3198  -12.4719
            14  O6a O     5.5856  -13.7408
            15  C1x C     2.8635  -11.3181
            16  C4a C     3.4481  -10.7095
            17  C1x C     4.8652  -10.1685
            18  C2a C     6.9422  -10.7350
            19  C1x C     2.1920  -12.4822
            20  C6a C     2.4681  -13.5303
            21  C1a C     3.1694  -13.5012
            22  C1x C     2.1920  -11.7059
            23  O6a O     1.7028  -13.5268
            24  O6a O     2.8566  -14.2017
            25  O4a O     2.5792  -10.2042
BOND        28
            1     1   5 1 #Up
            2     2   6 1
            3     2   7 1 #Up
            4     3   8 1
            5     3   9 1
            6     4  10 1
            7     5  11 1
            8     6  12 1
            9     7  13 1
            10    7  14 2
            11    8  15 1
            12    8  16 1 #Down
            13    9  17 1
            14   11  18 2
            15   12  19 1
            16   12  20 1 #Down
            17   12  21 1 #Up
            18   15  22 1
            19   20  23 1
            20   20  24 2
            21    6   8 1
            22   10  11 1 #Up
            23   10  17 1
            24   19  22 1
            25    1   2 1
            26   16  25 2
            27    1   3 1
            28    1   4 1


entry: C11862
name: --- - Gibberellin A36
formula: C20H26O6
kcf:
ATOM        26
            1   C1z C     4.9407  -11.7101
            2   C1y C     4.9476  -12.4705
            3   C1y C     4.2894  -11.3265
            4   C1x C     5.6114  -11.3300
            5   C1x C     5.6045  -12.0868
            6   C1y C     3.6341  -12.4739
            7   C6a C     5.6597  -12.8817
            8   C1z C     3.6341  -11.7101
            9   C1x C     4.2929  -10.5704
            10  C1y C     5.6114  -10.5738
            11  C2y C     6.2594  -10.9428
            12  C1z C     2.9717  -12.8533
            13  O6a O     6.3780  -12.4636
            14  O6a O     5.6563  -13.7117
            15  C1x C     2.9717  -11.3265
            16  C4a C     3.5480  -10.7262
            17  C1x C     4.9442  -10.1935
            18  C2a C     6.9921  -10.7517
            19  C1y C     2.3127  -12.4739
            20  C6a C     2.5846  -13.5053
            21  C1a C     3.2734  -13.4762
            22  C1x C     2.3127  -11.7101
            23  O6a O     1.8318  -13.5018
            24  O6a O     2.9690  -14.1684
            25  O4a O     2.6958  -10.2292
            26  O1a O     1.6500  -12.8500
BOND        29
            1     1   5 1 #Up
            2     2   6 1
            3     2   7 1 #Up
            4     3   8 1
            5     3   9 1
            6     4  10 1
            7     5  11 1
            8     6  12 1
            9     7  13 1
            10    7  14 2
            11    8  15 1
            12    8  16 1 #Down
            13    9  17 1
            14   11  18 2
            15   12  19 1
            16   12  20 1 #Down
            17   12  21 1 #Up
            18   15  22 1
            19   20  23 1
            20   20  24 2
            21    6   8 1
            22   10  11 1 #Up
            23   10  17 1
            24   19  22 1
            25    1   2 1
            26   16  25 2
            27    1   3 1
            28    1   4 1
            29   19  26 1 #Up


entry: C11863
name: --- - Gibberellin A9
formula: C19H24O4
kcf:
ATOM        23
            1   C1z C    -0.8217  -12.8434
            2   C1y C    -0.8148  -13.6246
            3   C1y C    -1.4980  -12.4514
            4   C1x C    -0.1385  -12.4549
            5   C1x C    -0.1454  -13.2326
            6   C1y C    -2.1742  -13.6280
            7   C6a C    -0.0860  -14.0525
            8   C1z C    -2.1742  -12.8434
            9   C1x C    -1.4945  -11.6703
            10  C1y C    -0.1385  -11.6737
            11  C2y C     0.5302  -12.0553
            12  O6a O    -0.0894  -14.9074
            13  C2a C     1.2837  -11.8559
            14  C1x C    -0.8209  -11.2792
            15  C1x C    -2.8333  -12.4857
            16  O7x O    -2.1739  -12.1056
            17  C1z C    -2.8333  -14.0196
            18  C1x C    -3.4900  -12.8615
            19  C1x C    -3.4900  -13.6285
            20  C1a C    -2.8374  -14.7790
            21  C7x C    -3.0458  -13.1499
            22  O7x O    -2.5791  -13.1499
            23  O6a O     0.6417  -13.6250
BOND        27
            1     9  14 1
            2    11  13 2
            3     6   8 1
            4    10  11 1 #Up
            5     1   2 1
            6     1   3 1
            7     1   4 1
            8     1   5 1 #Up
            9     2   6 1
            10    2   7 1 #Up
            11    3   8 1
            12    3   9 1
            13    4  10 1
            14    5  11 1
            15    8  15 1
            16    8  16 1 #Down
            17    6  17 1
            18   15  18 1
            19   17  19 1
            20   18  19 1
            21   17  20 1 #Up
            22   17  21 1 #Down
            23   21  16 1
            24   21  22 2
            25    7  12 2
            26    7  23 1
            27   14  10 1


entry: C11864
name: --- - Gibberellin A4
formula: C19H24O5
kcf:
ATOM        24
            1   C1z C     2.4617   -6.2809
            2   C1y C     2.4686   -7.0621
            3   C1y C     1.7853   -5.8889
            4   C1x C     3.1448   -5.8924
            5   C1x C     3.1379   -6.6701
            6   C1y C     1.1133   -7.0655
            7   C6a C     3.1973   -7.4900
            8   C1z C     1.1133   -6.2809
            9   C1x C     1.7888   -5.1078
            10  C1y C     3.1448   -5.1112
            11  C2y C     3.8177   -5.4928
            12  O6a O     3.1939   -8.3449
            13  C2a C     4.5712   -5.2934
            14  C1x C     2.4625   -4.7167
            15  C1x C     0.4542   -5.9232
            16  O7x O     1.1136   -5.5431
            17  C1z C     0.4542   -7.4571
            18  C1x C    -0.2066   -6.2990
            19  C1y C    -0.2066   -7.0660
            20  C1a C     0.4501   -8.2165
            21  C7x C     0.2417   -6.5874
            22  O7x O     0.7042   -6.5874
            23  O6a O     3.9250   -7.0625
            24  O1a O    -0.8709   -7.4458
BOND        28
            1    11  13 2
            2     6   8 1
            3    10  11 1 #Up
            4     1   2 1
            5     1   3 1
            6     1   4 1
            7     1   5 1 #Up
            8     2   6 1
            9     2   7 1 #Up
            10    3   8 1
            11    3   9 1
            12    4  10 1
            13    5  11 1
            14    8  15 1
            15    8  16 1 #Down
            16    6  17 1
            17   15  18 1
            18   17  19 1
            19   18  19 1
            20   17  20 1 #Up
            21   17  21 1 #Down
            22   21  16 1
            23   21  22 2
            24    7  12 2
            25    7  23 1
            26    9  14 1
            27   19  24 1 #Up
            28   14  10 1


entry: C11865
name: --- - Gibberellin A51
formula: C19H24O5
kcf:
ATOM        24
            1   C1z C     2.0617   -7.5892
            2   C1y C     2.0686   -8.3704
            3   C1y C     1.3853   -7.1973
            4   C1x C     2.7448   -7.2008
            5   C1x C     2.7379   -7.9784
            6   C1y C     0.7133   -8.3738
            7   C6a C     2.7973   -8.7983
            8   C1z C     0.7133   -7.5892
            9   C1x C     1.3888   -6.4161
            10  C1y C     2.7448   -6.4195
            11  C2y C     3.4177   -6.8012
            12  O6a O     2.7939   -9.6533
            13  C2a C     4.1712   -6.6017
            14  C1x C     2.0625   -6.0250
            15  C1x C     0.0542   -7.2316
            16  O7x O     0.7136   -6.8515
            17  C1z C     0.0542   -8.7654
            18  C1y C    -0.6066   -7.6073
            19  C1x C    -0.6066   -8.3743
            20  C1a C     0.0501   -9.5249
            21  C7x C    -0.1583   -7.8957
            22  O7x O     0.3042   -7.8957
            23  O6a O     3.5250   -8.3708
            24  O1a O    -1.2667   -7.2250
BOND        28
            1    11  13 2
            2     6   8 1
            3    10  11 1 #Up
            4     1   2 1
            5     1   3 1
            6     1   4 1
            7     1   5 1 #Up
            8     2   6 1
            9     2   7 1 #Up
            10    3   8 1
            11    3   9 1
            12    4  10 1
            13    5  11 1
            14    8  15 1
            15    8  16 1 #Down
            16    6  17 1
            17   15  18 1
            18   17  19 1
            19   18  19 1
            20   17  20 1 #Up
            21   17  21 1 #Down
            22   21  16 1
            23   21  22 2
            24    7  12 2
            25    7  23 1
            26    9  14 1
            27   18  24 1 #Up
            28   14  10 1


entry: C11866
name: --- - 2,3-Dehydro-gibberellin A9 - 2,3-Didehydro-gibberellin A9
formula: C19H22O4
kcf:
ATOM        23
            1   C1z C     4.4408  -11.8684
            2   C1y C     4.4477  -12.6496
            3   C1y C     3.7645  -11.4764
            4   C1x C     5.1240  -11.4799
            5   C1x C     5.1171  -12.2576
            6   C1y C     3.0883  -12.6530
            7   C6a C     5.1765  -13.0775
            8   C1z C     3.0883  -11.8684
            9   C1x C     3.7680  -10.6953
            10  C1y C     5.1240  -10.6987
            11  C2y C     5.7927  -11.0803
            12  O6a O     5.1731  -13.9324
            13  C2a C     6.5462  -10.8809
            14  C1x C     4.4416  -10.3042
            15  C1x C     2.4292  -11.5107
            16  O7x O     3.0886  -11.1306
            17  C1z C     2.4292  -13.0446
            18  C2x C     1.7725  -11.8865
            19  C2x C     1.7725  -12.6535
            20  C1a C     2.4251  -13.8040
            21  C7x C     2.2167  -12.1749
            22  O7x O     2.6834  -12.1749
            23  O6a O     5.9042  -12.6500
BOND        27
            1     9  14 1
            2    11  13 2
            3     6   8 1
            4    10  11 1 #Up
            5     1   2 1
            6     1   3 1
            7     1   4 1
            8     1   5 1 #Up
            9     2   6 1
            10    2   7 1 #Up
            11    3   8 1
            12    3   9 1
            13    4  10 1
            14    5  11 1
            15    8  15 1
            16    8  16 1 #Down
            17    6  17 1
            18   15  18 1
            19   17  19 1
            20   18  19 2
            21   17  20 1 #Up
            22   17  21 1 #Down
            23   21  16 1
            24   21  22 2
            25    7  12 2
            26    7  23 1
            27   10  14 1


entry: C11867
name: --- - Gibberellin A7
formula: C19H22O5
kcf:
ATOM        24
            1   C1z C     4.9492  -11.8684
            2   C1y C     4.9561  -12.6496
            3   C1y C     4.2728  -11.4764
            4   C1x C     5.6323  -11.4799
            5   C1x C     5.6254  -12.2576
            6   C1y C     3.6008  -12.6530
            7   C6a C     5.6848  -13.0775
            8   C1z C     3.6008  -11.8684
            9   C1x C     4.2763  -10.6953
            10  C1y C     5.6323  -10.6987
            11  C2y C     6.3052  -11.0803
            12  O6a O     5.6814  -13.9324
            13  C2a C     7.0587  -10.8809
            14  C2x C     2.9417  -11.5107
            15  O7x O     3.6011  -11.1306
            16  C1z C     2.9417  -13.0446
            17  C2x C     2.2809  -11.8865
            18  C1y C     2.2809  -12.6535
            19  C1a C     2.9376  -13.8040
            20  C7x C     2.7292  -12.1749
            21  O7x O     3.1917  -12.1749
            22  O6a O     6.4125  -12.6500
            23  O1a O     1.6166  -13.0333
            24  C1x C     4.9833  -10.2750
BOND        28
            1    11  13 2
            2     6   8 1
            3    10  11 1 #Up
            4     1   2 1
            5     1   3 1
            6     1   4 1
            7     1   5 1 #Up
            8     2   6 1
            9     2   7 1 #Up
            10    3   8 1
            11    3   9 1
            12    4  10 1
            13    5  11 1
            14    8  14 1
            15    8  15 1 #Down
            16    6  16 1
            17   14  17 2
            18   16  18 1
            19   17  18 1
            20   16  19 1 #Up
            21   16  20 1 #Down
            22   20  15 1
            23   20  21 2
            24    7  12 2
            25    7  22 1
            26   18  23 1 #Up
            27    9  24 1
            28   24  10 1


entry: C11868
name: --- - Gibberellin A34
formula: C19H24O6
kcf:
ATOM        25
            1   C1z C     5.0450  -11.8309
            2   C1y C     5.0519  -12.6163
            3   C1y C     4.3645  -11.4348
            4   C1x C     5.7323  -11.4383
            5   C1x C     5.7254  -12.2201
            6   C1y C     3.6883  -12.6197
            7   C6a C     5.7848  -13.0442
            8   C1z C     3.6883  -11.8309
            9   C1y C     5.7323  -10.6529
            10  C2y C     6.4052  -11.0387
            11  O6a O     5.7814  -13.9033
            12  C2a C     7.1629  -10.8351
            13  C1x C     5.0458  -10.2584
            14  C1x C     3.0250  -11.4691
            15  O7x O     3.6886  -11.0890
            16  C1z C     3.0250  -13.0113
            17  C1y C     2.3642  -11.8490
            18  C1y C     2.3642  -12.6202
            19  C1a C     3.0209  -13.7749
            20  C7x C     2.8125  -12.1374
            21  O7x O     3.2792  -12.1374
            22  O6a O     6.5167  -12.6167
            23  O1a O     1.6958  -13.0000
            24  O1a O     1.7000  -11.4625
            25  C1x C     4.3583  -10.6083
BOND        29
            1     6   8 1
            2     9  10 1 #Up
            3     9  13 1
            4     1   2 1
            5     1   3 1
            6     1   4 1
            7     1   5 1 #Up
            8     2   6 1
            9     2   7 1 #Up
            10    3   8 1
            11    4   9 1
            12    5  10 1
            13    8  14 1
            14    8  15 1 #Down
            15    6  16 1
            16   14  17 1
            17   16  18 1
            18   17  18 1
            19   16  19 1 #Up
            20   16  20 1 #Down
            21   20  15 1
            22   20  21 2
            23    7  11 2
            24    7  22 1
            25   18  23 1 #Up
            26   10  12 2
            27   17  24 1 #Up
            28    3  25 1
            29   25  13 1


entry: C11869
name: --- - Gibberellin A34-catabolite
formula: C19H22O6
kcf:
ATOM        25
            1   C1z C    -0.6341   -3.5684
            2   C1y C    -0.6272   -4.3413
            3   C1y C    -1.2979   -3.1806
            4   C1x C     0.0449   -3.1841
            5   C1x C     0.0380   -3.9534
            6   C1y C    -1.9616   -4.3447
            7   C6a C     0.0932   -4.7608
            8   C2y C    -1.9616   -3.5684
            9   C1x C    -1.2944   -2.4120
            10  C1y C     0.0449   -2.4154
            11  C2y C     0.7012   -2.7928
            12  C1z C    -2.6323   -4.7324
            13  O6a O     0.8240   -4.3344
            14  O6a O     0.0898   -5.6033
            15  C2x C    -2.6323   -3.1806
            16  C1x C    -0.6306   -2.0310
            17  C2a C     1.4464   -2.5975
            18  C1y C    -3.3038   -4.3447
            19  C6a C    -3.0277   -5.3928
            20  C1a C    -2.3264   -5.3637
            21  C5x C    -3.3038   -3.5684
            22  O6a O    -3.7930   -5.3893
            23  O6a O    -2.6392   -6.0642
            24  O5x O    -3.9792   -3.1750
            25  O1a O    -3.9792   -4.7292
BOND        28
            1     2   6 1
            2     2   7 1 #Up
            3     3   8 1
            4     3   9 1
            5     4  10 1
            6     5  11 1
            7     6  12 1
            8     7  13 1
            9     7  14 2
            10    8  15 2
            11    9  16 1
            12   11  17 2
            13   12  18 1
            14   12  19 1 #Down
            15   12  20 1 #Up
            16   15  21 1
            17   19  22 1
            18   19  23 2
            19    6   8 1
            20   10  11 1 #Up
            21   10  16 1
            22   18  21 1
            23    1   2 1
            24    1   3 1
            25    1   4 1
            26   21  24 2
            27    1   5 1 #Up
            28   18  25 1 #Up


entry: C11870
name: --- - Gibberellin A8-catabolite
formula: C19H22O7
kcf:
ATOM        26
            1   C1z C    -0.6342   -3.7309
            2   C1y C    -0.6273   -4.5038
            3   C1y C    -1.2980   -3.3431
            4   C1x C     0.0448   -3.3466
            5   C1x C     0.0379   -4.1159
            6   C1y C    -1.9617   -4.5072
            7   C6a C     0.0931   -4.9233
            8   C2y C    -1.9617   -3.7309
            9   C1x C    -1.2945   -2.5745
            10  C1z C     0.0448   -2.5779
            11  C2y C     0.7011   -2.9553
            12  C1z C    -2.6324   -4.8949
            13  O6a O     0.8239   -4.4969
            14  O6a O     0.0897   -5.7658
            15  C2x C    -2.6324   -3.3431
            16  C1x C    -0.6307   -2.1935
            17  C2a C     1.4463   -2.7600
            18  C1y C    -3.3039   -4.5072
            19  C6a C    -3.0278   -5.5553
            20  C1a C    -2.3265   -5.5262
            21  C5x C    -3.3039   -3.7309
            22  O6a O    -3.7931   -5.5518
            23  O6a O    -2.6393   -6.2267
            24  O1a O     0.4250   -1.9083
            25  O5x O    -3.9792   -3.3375
            26  O1a O    -3.9792   -4.8917
BOND        29
            1     1   4 1
            2     1   5 1 #Up
            3     2   6 1
            4     2   7 1 #Up
            5     3   8 1
            6     3   9 1
            7     4  10 1
            8     5  11 1
            9     6  12 1
            10    7  13 1
            11    7  14 2
            12    8  15 2
            13    9  16 1
            14   11  17 2
            15   12  18 1
            16   12  19 1 #Down
            17   12  20 1 #Up
            18   15  21 1
            19   19  22 1
            20   19  23 2
            21    6   8 1
            22   10  11 1 #Up
            23   10  16 1
            24   18  21 1
            25    1   2 1
            26   10  24 1
            27   21  25 2
            28    1   3 1
            29   18  26 1 #Up


entry: C11871
name: --- - Gibberellin A5
formula: C19H22O5
kcf:
ATOM        24
            1   C1z C    -0.4550   -3.7767
            2   C1y C    -0.4481   -4.5621
            3   C1y C    -1.1355   -3.3806
            4   C1x C     0.2323   -3.3841
            5   C1x C     0.2254   -4.1659
            6   C1y C    -1.8117   -4.5655
            7   C6a C     0.2848   -4.9900
            8   C1z C    -1.8117   -3.7767
            9   C1z C     0.2323   -2.5987
            10  C2y C     0.9052   -2.9845
            11  O6a O     0.2814   -5.8491
            12  C2a C     1.6629   -2.7809
            13  C1x C    -0.4542   -2.2042
            14  C1x C    -2.4750   -3.4149
            15  O7x O    -1.8114   -3.0348
            16  C1z C    -2.4750   -4.9571
            17  C2x C    -3.1358   -3.7948
            18  C2x C    -3.1358   -4.5660
            19  C1a C    -2.4791   -5.7207
            20  C7x C    -2.6875   -4.0832
            21  O7x O    -2.2208   -4.0832
            22  O6a O     1.0167   -4.5625
            23  C1x C    -1.1417   -2.5541
            24  O1a O     0.6167   -1.9208
BOND        28
            1     6   8 1
            2     9  10 1 #Up
            3     9  13 1
            4     1   2 1
            5     1   3 1
            6     1   4 1
            7     1   5 1 #Up
            8     2   6 1
            9     2   7 1 #Up
            10    3   8 1
            11    4   9 1
            12    5  10 1
            13    8  14 1
            14    8  15 1 #Down
            15    6  16 1
            16   14  17 1
            17   16  18 1
            18   17  18 2
            19   16  19 1 #Up
            20   16  20 1 #Down
            21   20  15 1
            22   20  21 2
            23    7  11 2
            24    7  22 1
            25   10  12 2
            26    3  23 1
            27   23  13 1
            28    9  24 1


entry: C11872
name: --- - Kaur-16-en-18-ol - (-)-Kaur-16-en-18-ol - Kaurenol - ent-Kaur-16-en-19-ol
formula: C20H32O
kcf:
ATOM        21
            1   C1z C     1.9969   -8.0203
            2   C1y C     1.3086   -7.6176
            3   C1x C     1.9969   -8.8189
            4   C1x C     2.6927   -7.6279
            5   C1z C     0.6135   -8.0134
            6   C1x C     1.3155   -6.8190
            7   C1x C     1.3052   -9.2147
            8   C1y C     2.6996   -6.8293
            9   C1y C     0.6135   -8.8120
            10  C1x C    -0.0754   -7.6141
            11  C1a C     0.6066   -7.2149
            12  C1x C     2.0072   -6.4266
            13  C1z C    -0.0823   -9.2147
            14  C1x C    -0.7740   -8.0134
            15  C1x C    -0.7740   -8.8120
            16  C1a C    -0.4850   -9.9037
            17  C1x C     2.7042   -8.4250
            18  C2y C     3.4000   -7.2375
            19  C2a C     4.1897   -7.0323
            20  C1b C     0.1292  -10.0042
            21  O1a O     0.8806  -10.3916
BOND        24
            1     3   7 1
            2     4   8 1
            3     5   9 1
            4     5  10 1
            5     5  11 1 #Down
            6     6  12 1
            7     9  13 1
            8    10  14 1
            9    13  15 1
            10   13  16 1 #Up
            11    7   9 1
            12    8  12 1
            13   14  15 1
            14    1  17 1 #Up
            15    1   2 1
            16    8  18 1 #Up
            17   17  18 1
            18    1   3 1
            19   18  19 2
            20    1   4 1
            21    2   5 1
            22   13  20 1 #Down
            23    2   6 1
            24   20  21 1


entry: C11873
formula: C20H30O
name:
--- 
- Kaur-16-en-18-al
- (-)-Kaur-16-en-18-al
- 4alpha-Kaur-16-en-18-al
- Kaurenal
- ent-Kaurenal
- ent-Kaur-16-en-19-al

kcf:
ATOM        21
            1   C1z C     1.9969   -8.0203
            2   C1y C     1.3086   -7.6176
            3   C1x C     1.9969   -8.8189
            4   C1x C     2.6927   -7.6279
            5   C1z C     0.6135   -8.0134
            6   C1x C     1.3155   -6.8190
            7   C1x C     1.3052   -9.2147
            8   C1y C     2.6996   -6.8293
            9   C1y C     0.6135   -8.8120
            10  C1x C    -0.0754   -7.6141
            11  C1a C     0.6066   -7.2149
            12  C1x C     2.0072   -6.4266
            13  C1z C    -0.0823   -9.2147
            14  C1x C    -0.7740   -8.0134
            15  C1x C    -0.7740   -8.8120
            16  C1a C    -0.4850   -9.9037
            17  C1x C     2.7042   -8.4250
            18  C2y C     3.4000   -7.2375
            19  C2a C     4.1897   -7.0323
            20  C4a C     0.1292  -10.0042
            21  O4a O     0.8806  -10.3916
BOND        24
            1     3   7 1
            2     4   8 1
            3     5   9 1
            4     5  10 1
            5     5  11 1 #Down
            6     6  12 1
            7     9  13 1
            8    10  14 1
            9    13  15 1
            10   13  16 1 #Up
            11    7   9 1
            12    8  12 1
            13   14  15 1
            14    1  17 1 #Up
            15    1   2 1
            16    8  18 1 #Up
            17   17  18 1
            18    1   3 1
            19   18  19 2
            20    1   4 1
            21    2   5 1
            22   13  20 1 #Down
            23    2   6 1
            24   20  21 2


entry: C11874
formula: C20H30O2
name:
--- 
- Kaur-16-en-18-oic acid
- (-)-Kaur-16-en-19-oic acid
- Kaurenic acid
- Kaurenoic acid
- ent-Kaur-16(17)-en-19-oic acid
- ent-Kaurenoic acid
- ent-Kaur-16-en-19-oic acid
- ent-Kaur-16-en-19-oate

kcf:
ATOM        22
            1   C1z C     1.9969   -8.0203
            2   C1y C     1.3086   -7.6176
            3   C1x C     1.9969   -8.8189
            4   C1x C     2.6927   -7.6279
            5   C1z C     0.6135   -8.0134
            6   C1x C     1.3155   -6.8190
            7   C1x C     1.3052   -9.2147
            8   C1y C     2.6996   -6.8293
            9   C1y C     0.6135   -8.8120
            10  C1x C    -0.0754   -7.6141
            11  C1a C     0.6066   -7.2149
            12  C1x C     2.0072   -6.4266
            13  C1z C    -0.0823   -9.2147
            14  C1x C    -0.7740   -8.0134
            15  C1x C    -0.7740   -8.8120
            16  C1a C    -0.4850   -9.9037
            17  C1x C     2.7042   -8.4250
            18  C2y C     3.4000   -7.2375
            19  C2a C     4.1897   -7.0323
            20  C6a C     0.1292  -10.0042
            21  O6a O     0.8806  -10.3916
            22  O6a O    -0.2833  -10.7083
BOND        25
            1     3   7 1
            2     4   8 1
            3     5   9 1
            4     5  10 1
            5     5  11 1 #Down
            6     6  12 1
            7     9  13 1
            8    10  14 1
            9    13  15 1
            10   13  16 1 #Up
            11    7   9 1
            12    8  12 1
            13   14  15 1
            14    1  17 1 #Up
            15    1   2 1
            16    8  18 1 #Up
            17   17  18 1
            18    1   3 1
            19   18  19 2
            20    1   4 1
            21    2   5 1
            22   13  20 1 #Down
            23    2   6 1
            24   20  21 2
            25   20  22 1


entry: C11875
formula: C20H30O3
name:
--- 
- ent-7alpha-Hydroxykaur-16-en-19-oic acid
- (-)-Kaur-16-en-7beta-ol-19-oic acid
- ent-7alpha-Hydroxykaur-16-en-19-oate

kcf:
ATOM        23
            1   C1z C     1.9969   -8.0203
            2   C1y C     1.3086   -7.6176
            3   C1y C     1.9969   -8.8189
            4   C1x C     2.6927   -7.6279
            5   C1z C     0.6135   -8.0134
            6   C1x C     1.3155   -6.8190
            7   C1x C     1.3052   -9.2147
            8   C1y C     2.6996   -6.8293
            9   C1y C     0.6135   -8.8120
            10  C1x C    -0.0754   -7.6141
            11  C1a C     0.6066   -7.2149
            12  C1x C     2.0072   -6.4266
            13  C1z C    -0.0823   -9.2147
            14  C1x C    -0.7740   -8.0134
            15  C1x C    -0.7740   -8.8120
            16  C1a C    -0.4850   -9.9037
            17  C1x C     2.7042   -8.4250
            18  C2y C     3.4000   -7.2375
            19  C2a C     4.1897   -7.0323
            20  C6a C     0.1292  -10.0042
            21  O6a O     0.8806  -10.3916
            22  O6a O    -0.2833  -10.7083
            23  O1a O     2.6833   -9.2125
BOND        26
            1     4   8 1
            2     5   9 1
            3     5  10 1
            4     5  11 1 #Down
            5     6  12 1
            6     9  13 1
            7    10  14 1
            8    13  15 1
            9    13  16 1 #Up
            10    7   9 1
            11    8  12 1
            12   14  15 1
            13    1  17 1 #Up
            14    1   2 1
            15    8  18 1 #Up
            16   17  18 1
            17    1   3 1
            18   18  19 2
            19    1   4 1
            20    2   5 1
            21   13  20 1 #Down
            22    2   6 1
            23   20  21 2
            24   20  22 1
            25    3   7 1
            26    3  23 1 #Up


entry: C11876
name: --- - 6beta,7beta-Dihydroxykaurenoic acid - ent-6alpha,7alpha-Dihydroxykaur-16-en-19-oic acid
formula: C20H30O4
kcf:
ATOM        24
            1   C1z C     1.9969   -8.0203
            2   C1y C     1.3086   -7.6176
            3   C1y C     1.9969   -8.8189
            4   C1x C     2.6927   -7.6279
            5   C1z C     0.6135   -8.0134
            6   C1x C     1.3155   -6.8190
            7   C1y C     1.3052   -9.2147
            8   C1y C     2.6996   -6.8293
            9   C1y C     0.6135   -8.8120
            10  C1x C    -0.0754   -7.6141
            11  C1a C     0.6066   -7.2149
            12  C1x C     2.0072   -6.4266
            13  C1z C    -0.0823   -9.2147
            14  C1x C    -0.7740   -8.0134
            15  C1x C    -0.7740   -8.8120
            16  C1a C    -0.4850   -9.9037
            17  C1x C     2.7042   -8.4250
            18  C2y C     3.4000   -7.2375
            19  C2a C     4.1897   -7.0323
            20  C6a C     0.1292  -10.0042
            21  O6a O     0.8806  -10.3916
            22  O6a O    -0.2833  -10.7083
            23  O1a O     2.6833   -9.2125
            24  O1a O     1.3000  -10.0083
BOND        27
            1     5   9 1
            2     5  10 1
            3     5  11 1 #Down
            4     6  12 1
            5     9  13 1
            6    10  14 1
            7    13  15 1
            8    13  16 1 #Up
            9     7   9 1
            10    8  12 1
            11   14  15 1
            12    1  17 1 #Up
            13    1   2 1
            14    8  18 1 #Up
            15   17  18 1
            16    1   3 1
            17   18  19 2
            18    1   4 1
            19    2   5 1
            20   13  20 1 #Down
            21    2   6 1
            22   20  21 2
            23   20  22 1
            24    3   7 1
            25    3  23 1 #Up
            26    4   8 1
            27    7  24 1 #Up


entry: C11877
name: --- - (+)-Sandaracopimaradiene
formula: C20H32
kcf:
ATOM        20
            1   C1z C     0.4269   -2.4807
            2   C1x C    -1.5583   -2.4792
            3   C1x C    -0.5543   -1.9120
            4   C1y C    -1.5582   -3.6147
            5   C1x C    -1.5654   -5.9173
            6   C1x C    -0.5667   -5.3334
            7   C1y C    -2.5542   -5.3352
            8   C1z C    -2.5342   -4.1875
            9   C1x C    -3.5190   -3.6051
            10  C1x C    -4.5196   -4.1621
            11  C1x C    -4.5353   -5.3098
            12  C1z C    -3.5506   -5.8963
            13  C1a C    -4.3583   -6.6917
            14  C1a C    -2.5458   -3.0500
            15  C1a C    -2.9917   -6.8709
            16  C2x C     0.4125   -3.6125
            17  C2y C    -0.5667   -4.1750
            18  C2b C     1.5583   -2.4792
            19  C1a C     0.7083   -1.3834
            20  C2a C     2.3500   -3.2750
BOND        22
            1     9  10 1
            2    10  11 1
            3    11  12 1
            4    12   7 1
            5     8   4 1
            6     4  17 1
            7    17   6 1
            8    12  13 1
            9     3   2 1
            10    8  14 1 #Up
            11   12  15 1
            12    4   2 1
            13    1  16 1
            14    7   5 1
            15   16  17 2
            16    1   3 1
            17    1  18 1 #Down
            18    5   6 1
            19    1  19 1 #Up
            20    7   8 1
            21   18  20 2
            22    8   9 1


entry: C11878
name: --- - (-)-Abietadiene - Abietadiene
formula: C20H32
kcf:
ATOM        20
            1   C2y C    -0.3731   -3.5015
            2   C1x C    -1.3000   -3.5000
            3   C1x C    -0.8292   -3.2369
            4   C1y C    -1.2999   -4.0314
            5   C1x C    -1.3028   -5.1048
            6   C2x C    -0.8375   -4.8333
            7   C1c C     0.0834   -3.2333
            8   C1y C    -1.7625   -4.8351
            9   C1z C    -1.7550   -4.2999
            10  C1x C    -2.2148   -4.0259
            11  C1x C    -2.6820   -4.2871
            12  C1x C    -2.6895   -4.8223
            13  C1z C    -2.2297   -5.0963
            14  C1a C    -2.6083   -5.4667
            15  C1a C    -1.7625   -3.7667
            16  C1a C    -1.9708   -5.5500
            17  C2x C    -0.3791   -4.0292
            18  C2y C    -0.8375   -4.2917
            19  C1a C     0.0792   -2.7042
            20  C1a C     0.5375   -3.4958
BOND        22
            1     8   9 1
            2     9  10 1
            3    10  11 1
            4    11  12 1
            5    12  13 1
            6    13   8 1
            7     9   4 1
            8     4  18 1
            9     3   2 1
            10   13  14 1
            11    1   7 1
            12    9  15 1 #Up
            13   13  16 1
            14    4   2 1
            15    1  17 2
            16    8   5 1
            17   17  18 1
            18    1   3 1
            19    7  19 1
            20    5   6 1
            21    7  20 1
            22   18   6 2


entry: C11879
name: --- - Levopimaradiene
formula: C20H32
kcf:
ATOM        20
            1   C2y C    -0.3732   -3.5056
            2   C1x C    -1.3000   -3.5041
            3   C2x C    -0.8293   -3.2411
            4   C1y C    -1.2999   -4.0355
            5   C1x C    -1.3029   -5.1089
            6   C1x C    -0.8375   -4.8375
            7   C1c C     0.0833   -3.2375
            8   C1y C    -1.7625   -4.8393
            9   C1z C    -1.7551   -4.3041
            10  C1x C    -2.2149   -4.0300
            11  C1x C    -2.6821   -4.2912
            12  C1x C    -2.6895   -4.8264
            13  C1z C    -2.2297   -5.1004
            14  C1a C    -2.6084   -5.4708
            15  C1a C    -1.7625   -3.7708
            16  C1a C    -1.9709   -5.5541
            17  C2x C    -0.3792   -4.0333
            18  C2y C    -0.8375   -4.2958
            19  C1a C     0.0791   -2.7083
            20  C1a C     0.5375   -3.5000
BOND        22
            1     8   9 1
            2     9  10 1
            3    10  11 1
            4    11  12 1
            5    12  13 1
            6    13   8 1
            7     9   4 1
            8     4  18 1
            9     3   2 1
            10   13  14 1
            11    1   7 1
            12    9  15 1 #Up
            13   13  16 1
            14    4   2 1
            15    1  17 1
            16    8   5 1
            17   17  18 2
            18    1   3 2
            19    7  19 1
            20    5   6 1
            21    7  20 1
            22   18   6 1


entry: C11880
name: --- - Neoabietadiene
formula: C20H32
kcf:
ATOM        20
            1   C2y C    -0.3731   -3.5056
            2   C1x C    -1.3000   -3.5041
            3   C1x C    -0.8293   -3.2411
            4   C2y C    -0.8319   -4.3017
            5   C1y C    -1.2999   -4.0355
            6   C1x C    -1.3029   -5.1089
            7   C1x C    -0.8375   -4.8375
            8   C2c C     0.0833   -3.2375
            9   C1y C    -1.7625   -4.8393
            10  C1z C    -1.7551   -4.3041
            11  C1x C    -2.2149   -4.0300
            12  C1x C    -2.6821   -4.2912
            13  C1x C    -2.6895   -4.8264
            14  C1z C    -2.2297   -5.1004
            15  C1a C    -2.6083   -5.4708
            16  C1a C    -1.7625   -3.7708
            17  C1a C    -1.9708   -5.5541
            18  C2x C    -0.3792   -4.0333
            19  C1a C     0.0792   -2.7083
            20  C1a C     0.5375   -3.5000
BOND        22
            1     4   7 1
            2     9  10 1
            3    10  11 1
            4    11  12 1
            5    12  13 1
            6    13  14 1
            7    14   9 1
            8    10   5 1
            9     5   4 1
            10   14  15 1
            11    1   8 2
            12   10  16 1 #Up
            13    5   2 1
            14   14  17 1
            15    1   3 1
            16    1  18 1
            17   18   4 2
            18    9   6 1
            19    8  19 1
            20    3   2 1
            21    8  20 1
            22    6   7 1


entry: C11881
name: --- - Palustradiene
formula: C20H32
kcf:
ATOM        20
            1   C2y C    10.3143  -17.9805
            2   C1x C     8.8708  -17.9790
            3   C1x C     9.5999  -17.5702
            4   C2y C     8.8709  -18.8063
            5   C1x C     8.8638  -20.4838
            6   C1x C     9.5917  -20.0583
            7   C1c C    11.0250  -17.5666
            8   C1y C     8.1500  -20.0601
            9   C1z C     8.1574  -19.2249
            10  C1x C     7.4434  -18.8008
            11  C1x C     6.7137  -19.2078
            12  C1x C     6.7022  -20.0430
            13  C1z C     7.4203  -20.4712
            14  C1a C     6.8291  -21.0457
            15  C1a C     8.1500  -18.3957
            16  C1a C     7.8208  -21.1749
            17  C2x C    10.3041  -18.8041
            18  C2y C     9.5917  -19.2124
            19  C1a C    11.0166  -16.7374
            20  C1a C    11.7333  -17.9749
BOND        22
            1    18   6 1
            2     8   9 1
            3     9  10 1
            4    10  11 1
            5    11  12 1
            6    12  13 1
            7    13   8 1
            8     9   4 1
            9     4  18 2
            10    3   2 1
            11   13  14 1
            12    1   7 1
            13    9  15 1 #Up
            14   13  16 1
            15    4   2 1
            16    1  17 2
            17    8   5 1
            18   17  18 1
            19    1   3 1
            20    7  19 1
            21    5   6 1
            22    7  20 1


entry: C11882
name: --- - Abietinol - Abietol
formula: C20H32O
kcf:
ATOM        21
            1   C1z C     7.1495  -26.8254
            2   C1b C     6.9328  -27.6204
            3   C1a C     7.3565  -27.6204
            4   O1a O     6.1344  -27.8302
            5   C2y C    10.0269  -24.3514
            6   C1x C     8.5917  -24.3458
            7   C1x C     9.3207  -23.9411
            8   C1y C     8.5918  -25.1730
            9   C1x C     8.5846  -26.8381
            10  C2x C     9.3083  -26.4208
            11  C1c C    10.7375  -23.9375
            12  C1y C     7.8750  -26.4226
            13  C1z C     7.8866  -25.5916
            14  C1x C     7.1726  -25.1633
            15  C1x C     6.4471  -25.5704
            16  C1x C     6.4355  -26.4014
            17  C1a C     7.8750  -24.7625
            18  C2x C    10.0208  -25.1666
            19  C2y C     9.3083  -25.5750
            20  C1a C    10.7334  -23.1125
            21  C1a C    11.4458  -24.3417
BOND        23
            1     2   4 1
            2     1   2 1 #Down
            3     1   3 1 #Up
            4    13  14 1
            5    14  15 1
            6    15  16 1
            7    16   1 1
            8     1  12 1
            9    13   8 1
            10    8  19 1
            11    7   6 1
            12    5  11 1
            13   13  17 1 #Up
            14    5  18 2
            15    8   6 1
            16   18  19 1
            17   12   9 1
            18   11  20 1
            19    5   7 1
            20   11  21 1
            21    9  10 1
            22   19  10 2
            23   12  13 1


entry: C11883
name: --- - Levopimarinol
formula: C20H32O
kcf:
ATOM        21
            1   C1z C    -2.0255  -27.1796
            2   C1b C    -2.2422  -27.9746
            3   C1a C    -1.8185  -27.9746
            4   O1a O    -3.0406  -28.1844
            5   C2y C     0.8519  -24.7056
            6   C1x C    -0.5833  -24.6999
            7   C2x C     0.1457  -24.2953
            8   C1y C    -0.5832  -25.5272
            9   C1x C    -0.5904  -27.1922
            10  C1x C     0.1333  -26.7750
            11  C1c C     1.5625  -24.2917
            12  C1y C    -1.3000  -26.7768
            13  C1z C    -1.2884  -25.9458
            14  C1x C    -2.0024  -25.5175
            15  C1x C    -2.7279  -25.9245
            16  C1x C    -2.7395  -26.7556
            17  C1a C    -1.3000  -25.1166
            18  C2x C     0.8458  -25.5208
            19  C2y C     0.1333  -25.9291
            20  C1a C     1.5584  -23.4666
            21  C1a C     2.2708  -24.6958
BOND        23
            1     2   4 1
            2     1   2 1 #Down
            3     1   3 1 #Up
            4    13  14 1
            5    14  15 1
            6    15  16 1
            7    16   1 1
            8     1  12 1
            9    13   8 1
            10    8  19 1
            11    7   6 1
            12    5  11 1
            13   13  17 1 #Up
            14    5  18 1
            15    8   6 1
            16   18  19 2
            17   12   9 1
            18   11  20 1
            19    5   7 2
            20   11  21 1
            21    9  10 1
            22   19  10 1
            23   12  13 1


entry: C11884
name: --- - Neoabietinol - Neoabietol
formula: C20H32O
kcf:
ATOM        21
            1   C1z C    10.8203  -19.9754
            2   C1b C    10.6036  -20.7704
            3   C1a C    11.0273  -20.7704
            4   O1a O     9.8052  -20.9802
            5   C2y C    13.6977  -17.5014
            6   C1x C    12.2625  -17.4958
            7   C1x C    12.9915  -17.0911
            8   C1y C    12.2626  -18.3230
            9   C1x C    12.2554  -19.9881
            10  C1x C    12.9792  -19.5708
            11  C2c C    14.4083  -17.0875
            12  C1y C    11.5458  -19.5726
            13  C1z C    11.5574  -18.7416
            14  C1x C    10.8434  -18.3133
            15  C1x C    10.1179  -18.7204
            16  C1x C    10.1063  -19.5514
            17  C1a C    11.5458  -17.9125
            18  C2x C    13.6916  -18.3166
            19  C2y C    12.9792  -18.7250
            20  C1a C    14.4042  -16.2625
            21  C1a C    15.1167  -17.4917
BOND        23
            1     2   4 1
            2     1   2 1 #Down
            3     1   3 1 #Up
            4    13  14 1
            5    14  15 1
            6    15  16 1
            7    16   1 1
            8     1  12 1
            9    13   8 1
            10    8  19 1
            11    7   6 1
            12    5  11 2
            13   13  17 1 #Up
            14    5  18 1
            15    8   6 1
            16   18  19 2
            17   12   9 1
            18   11  20 1
            19    5   7 1
            20   11  21 1
            21    9  10 1
            22   19  10 1
            23   12  13 1


entry: C11885
name: --- - Neoabietal - Neoabietinal
formula: C20H30O
kcf:
ATOM        21
            1   C1z C    -1.5880  -19.9754
            2   C4a C    -1.8047  -20.7704
            3   C1a C    -1.3810  -20.7704
            4   O4a O    -2.6031  -20.9802
            5   C2y C     1.2894  -17.5014
            6   C1x C    -0.1458  -17.4958
            7   C1x C     0.5832  -17.0911
            8   C1y C    -0.1457  -18.3230
            9   C1x C    -0.1529  -19.9881
            10  C1x C     0.5708  -19.5708
            11  C2c C     2.0000  -17.0875
            12  C1y C    -0.8625  -19.5726
            13  C1z C    -0.8509  -18.7416
            14  C1x C    -1.5649  -18.3133
            15  C1x C    -2.2904  -18.7204
            16  C1x C    -2.3020  -19.5514
            17  C1a C    -0.8625  -17.9125
            18  C2x C     1.2833  -18.3166
            19  C2y C     0.5708  -18.7250
            20  C1a C     1.9959  -16.2625
            21  C1a C     2.7083  -17.4917
BOND        23
            1     2   4 2
            2     1   2 1 #Down
            3     1   3 1 #Up
            4    13  14 1
            5    14  15 1
            6    15  16 1
            7    16   1 1
            8     1  12 1
            9    13   8 1
            10    8  19 1
            11    7   6 1
            12    5  11 2
            13   13  17 1 #Up
            14    5  18 1
            15    8   6 1
            16   18  19 2
            17   12   9 1
            18   11  20 1
            19    5   7 1
            20   11  21 1
            21    9  10 1
            22   19  10 1
            23   12  13 1


entry: C11886
name: --- - Levopimarinal
formula: C20H30O
kcf:
ATOM        21
            1   C1z C    11.1411  -12.0921
            2   C4a C    10.9245  -12.8871
            3   C1a C    11.3482  -12.8871
            4   O4a O    10.1260  -13.0969
            5   C2y C    14.0186   -9.6181
            6   C1x C    12.5833   -9.6124
            7   C2x C    13.3124   -9.2078
            8   C1y C    12.5834  -10.4397
            9   C1x C    12.5763  -12.1047
            10  C1x C    13.3000  -11.6875
            11  C1c C    14.7291   -9.2042
            12  C1y C    11.8667  -11.6893
            13  C1z C    11.8782  -10.8583
            14  C1x C    11.1643  -10.4300
            15  C1x C    10.4387  -10.8370
            16  C1x C    10.4272  -11.6681
            17  C1a C    11.8667  -10.0291
            18  C2x C    14.0125  -10.4333
            19  C2y C    13.3000  -10.8416
            20  C1a C    14.7250   -8.3791
            21  C1a C    15.4375   -9.6083
BOND        23
            1     2   4 2
            2     1   2 1 #Down
            3     1   3 1 #Up
            4    13  14 1
            5    14  15 1
            6    15  16 1
            7    16   1 1
            8     1  12 1
            9    13   8 1
            10    8  19 1
            11    7   6 1
            12    5  11 1
            13   13  17 1 #Up
            14    5  18 1
            15    8   6 1
            16   18  19 2
            17   12   9 1
            18   11  20 1
            19    5   7 2
            20   11  21 1
            21    9  10 1
            22   19  10 1
            23   12  13 1


entry: C11887
name: --- - Abietal - Abietaldehyde - Abietinal
formula: C20H30O
kcf:
ATOM        21
            1   C1z C    -0.7130  -11.1379
            2   C4a C    -0.9297  -11.9329
            3   C1a C    -0.5060  -11.9329
            4   O4a O    -1.7281  -12.1427
            5   C2y C     2.1644   -8.6639
            6   C1x C     0.7292   -8.6583
            7   C1x C     1.4540   -8.2536
            8   C1y C     0.7293   -9.4855
            9   C1x C     0.7221  -11.1506
            10  C2x C     1.4458  -10.7333
            11  C1c C     2.8750   -8.2500
            12  C1y C     0.0125  -10.7351
            13  C1z C     0.0199   -9.9041
            14  C1x C    -0.6899   -9.4758
            15  C1x C    -1.4154   -9.8829
            16  C1x C    -1.4270  -10.7139
            17  C1a C     0.0125   -9.0750
            18  C2x C     2.1583   -9.4791
            19  C2y C     1.4458   -9.8875
            20  C1a C     2.8709   -7.4250
            21  C1a C     3.5792   -8.6542
BOND        23
            1     2   4 2
            2     1   2 1 #Down
            3     1   3 1 #Up
            4    13  14 1
            5    14  15 1
            6    15  16 1
            7    16   1 1
            8     1  12 1
            9    13   8 1
            10    8  19 1
            11    7   6 1
            12    5  11 1
            13   13  17 1 #Up
            14    5  18 2
            15    8   6 1
            16   18  19 1
            17   12   9 1
            18   11  20 1
            19    5   7 1
            20   11  21 1
            21    9  10 1
            22   19  10 2
            23   12  13 1


entry: C11888
name: --- - L-Pimaric acid - Levopimaric acid
formula: C20H30O2
kcf:
ATOM        22
            1   C1z C     8.2411   -1.7588
            2   C6a C     8.0245   -2.5538
            3   C1a C     8.4482   -2.5538
            4   O6a O     8.6021   -3.1390
            5   O6a O     7.2219   -2.7678
            6   C2y C    11.1351    0.7277
            7   C1x C     9.6917    0.7292
            8   C2x C    10.4249    1.1423
            9   C1y C     9.6918   -0.0981
            10  C1x C     9.6846   -1.7715
            11  C1x C    10.4125   -1.3458
            12  C1c C    11.8458    1.1459
            13  C1y C     8.9708   -1.3518
            14  C1z C     8.9824   -0.5166
            15  C1x C     8.2643   -0.0884
            16  C1x C     7.5346   -0.4954
            17  C1x C     7.5230   -1.3306
            18  C1a C     8.9708    0.3125
            19  C2x C    11.1250   -0.0959
            20  C2y C    10.4125   -0.5042
            21  C1a C    11.8416    1.9708
            22  C1a C    12.5583    0.7375
BOND        24
            1     2   5 2
            2     1   2 1 #Down
            3     1   3 1 #Up
            4     2   4 1
            5    15  16 1
            6    16  17 1
            7    17   1 1
            8     1  13 1
            9    14   9 1
            10    9  20 1
            11    8   7 1
            12    6  12 1
            13   14  18 1 #Up
            14    6  19 1
            15    9   7 1
            16   19  20 2
            17   13  10 1
            18   12  21 1
            19    6   8 2
            20   12  22 1
            21   10  11 1
            22   20  11 1
            23   13  14 1
            24   14  15 1


entry: C11889
name: --- - Neoabietic acid
formula: C20H30O2
kcf:
ATOM        22
            1   C1z C    -1.5672   -1.6671
            2   C6a C    -1.7839   -2.4622
            3   C1a C    -1.3602   -2.4622
            4   O6a O    -1.2063   -3.0473
            5   O6a O    -2.5865   -2.6761
            6   C2y C     1.3268    0.8193
            7   C1x C    -0.1167    0.8208
            8   C1x C     0.6165    1.2339
            9   C1y C    -0.1166   -0.0064
            10  C1x C    -0.1237   -1.6798
            11  C1x C     0.6042   -1.2541
            12  C2c C     2.0375    1.2375
            13  C1y C    -0.8375   -1.2601
            14  C1z C    -0.8259   -0.4249
            15  C1x C    -1.5441    0.0033
            16  C1x C    -2.2738   -0.4038
            17  C1x C    -2.2853   -1.2390
            18  C1a C    -0.8375    0.4041
            19  C2x C     1.3166   -0.0042
            20  C2y C     0.6042   -0.4125
            21  C1a C     2.0333    2.0625
            22  C1a C     2.7500    0.8292
BOND        24
            1     2   5 2
            2     1   2 1 #Down
            3     1   3 1 #Up
            4     2   4 1
            5    15  16 1
            6    16  17 1
            7    17   1 1
            8     1  13 1
            9    14   9 1
            10    9  20 1
            11    8   7 1
            12    6  12 2
            13   14  18 1 #Up
            14    6  19 1
            15    9   7 1
            16   19  20 2
            17   13  10 1
            18   12  21 1
            19    6   8 1
            20   12  22 1
            21   10  11 1
            22   20  11 1
            23   13  14 1
            24   14  15 1


entry: C11890
name: --- - Aphidicolan-16beta-ol
formula: C20H34O
kcf:
ATOM        21
            1   C1z C     4.3690  -12.3739
            2   C1x C     4.5595  -11.1277
            3   C1y C     4.3655  -13.2000
            4   C1x C     3.6513  -11.9613
            5   C1a C     4.3621  -11.5514
            6   C1x C     5.7898  -13.2069
            7   C1y C     6.0953  -11.1372
            8   C1x C     4.8901  -10.4070
            9   C1z C     3.6513  -13.6134
            10  C1x C     5.0797  -13.6168
            11  C1x C     2.9371  -12.3739
            12  C1z C     5.8001  -10.4070
            13  C1x C     2.9371  -13.2000
            14  C1a C     3.4346  -14.4041
            15  C1a C     3.8575  -14.4041
            16  C1a C     6.6192  -10.4070
            17  O1a O     5.7932   -9.5879
            18  C1z C     5.0896  -11.9621
            19  C1y C     5.7932  -12.3843
            20  C1x C     6.4167  -11.8449
            21  C1x C     5.2767  -11.1574
BOND        24
            1     1   5 1 #Up
            2    19   6 1
            3     2   8 1
            4     3   9 1
            5     3  10 1
            6     4  11 1
            7     7  12 1
            8     9  13 1
            9     9  14 1
            10    9  15 1
            11   12  16 1 #Down
            12   12  17 1 #Up
            13    6  10 1
            14    8  12 1
            15   11  13 1
            16   18   1 1
            17   18   2 1
            18    1   3 1
            19   18  19 1
            20   19  20 1
            21   20   7 1
            22    7  21 1 #Up
            23   18  21 1 #Up
            24    1   4 1


entry: C11891
name: --- - Aphidicol-16-ene
formula: C20H32
kcf:
ATOM        20
            1   C1z C     4.3690  -12.3739
            2   C1x C     4.5595  -11.1277
            3   C1y C     4.3655  -13.2000
            4   C1x C     3.6513  -11.9613
            5   C1a C     4.3621  -11.5514
            6   C1x C     5.7898  -13.2069
            7   C1y C     6.0953  -11.1372
            8   C1x C     4.8901  -10.4070
            9   C1z C     3.6513  -13.6134
            10  C1x C     5.0797  -13.6168
            11  C1x C     2.9371  -12.3739
            12  C2y C     5.8001  -10.4070
            13  C1x C     2.9371  -13.2000
            14  C1a C     3.4346  -14.4041
            15  C1a C     3.8575  -14.4041
            16  C1z C     5.0896  -11.9621
            17  C1y C     5.7932  -12.3843
            18  C1x C     6.4167  -11.8449
            19  C1x C     5.2767  -11.1574
            20  C2a C     6.3833   -9.8167
BOND        23
            1     1   5 1 #Up
            2    17   6 1
            3     2   8 1
            4     3   9 1
            5     3  10 1
            6     4  11 1
            7     7  12 1
            8     9  13 1
            9     9  14 1
            10    9  15 1
            11    6  10 1
            12    8  12 1
            13   11  13 1
            14   16   1 1
            15   16   2 1
            16    1   3 1
            17   16  17 1
            18   17  18 1
            19   18   7 1
            20    7  19 1 #Up
            21   16  19 1 #Up
            22    1   4 1
            23   12  20 2


entry: C11892
name: --- - Aphidicol-15-ene
formula: C20H32
kcf:
ATOM        20
            1   C1z C     4.3690  -12.3739
            2   C1x C     4.5595  -11.1277
            3   C1y C     4.3655  -13.2000
            4   C1x C     3.6513  -11.9613
            5   C1a C     4.3621  -11.5514
            6   C1x C     5.7898  -13.2069
            7   C1y C     6.0953  -11.1372
            8   C2x C     4.8901  -10.4070
            9   C1z C     3.6513  -13.6134
            10  C1x C     5.0797  -13.6168
            11  C1x C     2.9371  -12.3739
            12  C2y C     5.8001  -10.4070
            13  C1x C     2.9371  -13.2000
            14  C1a C     3.4346  -14.4041
            15  C1a C     3.8575  -14.4041
            16  C1z C     5.0896  -11.9621
            17  C1y C     5.7932  -12.3843
            18  C1x C     6.4167  -11.8449
            19  C1x C     5.2767  -11.1574
            20  C1a C     6.3833   -9.8167
BOND        23
            1     1   5 1 #Up
            2    17   6 1
            3     2   8 1
            4     3   9 1
            5     3  10 1
            6     4  11 1
            7     7  12 1
            8     9  13 1
            9     9  14 1
            10    9  15 1
            11    6  10 1
            12    8  12 2
            13   11  13 1
            14   16   1 1
            15   16   2 1
            16    1   3 1
            17   16  17 1
            18   17  18 1
            19   18   7 1
            20    7  19 1 #Up
            21   16  19 1 #Up
            22    1   4 1
            23   12  20 1


entry: C11893
name: --- - Cembrene - Thunbergen - (+)-Thunbergen - (+)-Cembrene
formula: C20H32
kcf:
ATOM        20
            1   C1y C     6.4362   -8.6125
            2   C2x C     6.2397   -7.8125
            3   C1x C     5.7362   -9.0539
            4   C2x C     5.4155   -7.7573
            5   C1x C     5.1017   -8.5228
            6   C2y C     5.0810   -6.9918
            7   C2y C     4.3397   -8.8504
            8   C2x C     4.3086   -6.6815
            9   C1a C     5.6603   -6.3987
            10  C2x C     3.5672   -8.5470
            11  C1a C     4.3534   -9.6780
            12  C1x C     3.5017   -7.0332
            13  C1x C     2.9431   -9.0918
            14  C2x C     3.2431   -7.7849
            15  C1x C     2.2328   -8.6677
            16  C2y C     2.4155   -7.8573
            17  C1a C     1.8707   -7.2332
            18  C1c C     7.2292   -8.8250
            19  C1a C     7.8125   -8.2375
            20  C1a C     7.2250   -9.6500
BOND        20
            1     2   4 2
            2     3   5 1
            3     4   6 1
            4     5   7 1
            5     6   8 2
            6     6   9 1
            7     7  10 2
            8     7  11 1
            9     8  12 1
            10   10  13 1
            11   12  14 1
            12   13  15 1
            13   14  16 2
            14   16  17 1
            15   15  16 1
            16    1  18 1
            17    1   2 1
            18   18  19 1
            19    1   3 1
            20   18  20 1


entry: C11894
name: --- - Taxa-4(5),11(12)-diene - Taxa-4,11-diene
formula: C20H32
kcf:
ATOM        20
            1   C1y C     4.8235  -13.2468
            2   C2y C     5.4884  -13.6252
            3   C1x C     4.3532  -13.7666
            4   C1z C     4.8235  -12.4791
            5   C2x C     6.1532  -13.2468
            6   C1a C     5.4815  -14.4549
            7   C1y C     2.8693  -13.7563
            8   C1x C     3.8190  -11.8384
            9   C1x C     5.4884  -12.1005
            10  C1a C     4.8752  -11.7108
            11  C1x C     6.1532  -12.4791
            12  C1z C     2.8693  -12.9846
            13  C1x C     2.2044  -14.1417
            14  C1x C     2.2079  -11.8418
            15  C2y C     2.2044  -12.6060
            16  C1a C     3.5135  -12.3998
            17  C1a C     3.5472  -13.3261
            18  C1x C     1.5398  -13.7563
            19  C2y C     1.5398  -12.9846
            20  C1a C     0.8791  -12.6060
BOND        22
            1     1   4 1
            2     2   5 2
            3     2   6 1
            4     3   7 1
            5     4   8 1
            6     4   9 1
            7     4  10 1 #Up
            8     5  11 1
            9     7  12 1
            10    7  13 1
            11    8  14 1
            12   12  15 1
            13   12  16 1
            14   12  17 1
            15   13  18 1
            16   15  19 2
            17   19  20 1
            18    9  11 1
            19   14  15 1
            20   18  19 1
            21    1   2 1
            22    1   3 1


entry: C11895
name: --- - Taxa-4(20),11(12)-dien-5alpha-ol
formula: C20H32O
kcf:
ATOM        21
            1   C1y C     4.8235  -13.2468
            2   C2y C     5.4884  -13.6252
            3   C1x C     4.3532  -13.7666
            4   C1z C     4.8235  -12.4791
            5   C1y C     6.1532  -13.2468
            6   C2a C     5.4815  -14.4549
            7   C1y C     2.8693  -13.7563
            8   C1x C     3.8190  -11.8384
            9   C1x C     5.4884  -12.1005
            10  C1a C     4.8752  -11.7108
            11  O1a O     6.8007  -13.6838
            12  C1x C     6.1532  -12.4791
            13  C1z C     2.8693  -12.9846
            14  C1x C     2.2044  -14.1417
            15  C1x C     2.2079  -11.8418
            16  C2y C     2.2044  -12.6060
            17  C1a C     3.5135  -12.3998
            18  C1a C     3.5472  -13.3261
            19  C1x C     1.5398  -13.7563
            20  C2y C     1.5398  -12.9846
            21  C1a C     0.8791  -12.6060
BOND        23
            1     1   4 1
            2     2   5 1
            3     2   6 2
            4     3   7 1
            5     4   8 1
            6     4   9 1
            7     4  10 1 #Up
            8     5  11 1 #Down
            9     5  12 1
            10    7  13 1
            11    7  14 1
            12    8  15 1
            13   13  16 1
            14   13  17 1
            15   13  18 1
            16   14  19 1
            17   16  20 2
            18   20  21 1
            19    9  12 1
            20   15  16 1
            21   19  20 1
            22    1   2 1
            23    1   3 1


entry: C11896
name: --- - Taxa-4(20),11(12)-dien-5alpha-yl acetate
formula: C22H34O2
kcf:
ATOM        24
            1   C1y C     4.8235  -13.2468
            2   C2y C     5.4884  -13.6252
            3   C1x C     4.3532  -13.7666
            4   C1z C     4.8235  -12.4791
            5   C1y C     6.1532  -13.2468
            6   C2a C     5.4815  -14.4549
            7   C1y C     2.8693  -13.7563
            8   C1x C     3.8190  -11.8384
            9   C1x C     5.4884  -12.1005
            10  C1a C     4.8752  -11.7108
            11  O7a O     6.8007  -13.6838
            12  C1x C     6.1532  -12.4791
            13  C1z C     2.8693  -12.9846
            14  C1x C     2.2044  -14.1417
            15  C1x C     2.2079  -11.8418
            16  C2y C     2.2044  -12.6060
            17  C1a C     3.5135  -12.3998
            18  C1a C     3.5472  -13.3261
            19  C1x C     1.5398  -13.7563
            20  C2y C     1.5398  -12.9846
            21  C1a C     0.8791  -12.6060
            22  C7a C     7.5030  -13.3416
            23  C1a C     8.1750  -13.7250
            24  O7a O     7.5282  -12.5683
BOND        26
            1     2   6 2
            2     3   7 1
            3     4   8 1
            4     4   9 1
            5     4  10 1 #Up
            6     5  11 1 #Down
            7     5  12 1
            8     7  13 1
            9     7  14 1
            10    8  15 1
            11   13  16 1
            12   13  17 1
            13   13  18 1
            14   14  19 1
            15   16  20 2
            16   20  21 1
            17    9  12 1
            18   15  16 1
            19   19  20 1
            20    1   2 1
            21    1   3 1
            22   11  22 1
            23    1   4 1
            24   22  23 1
            25    2   5 1
            26   22  24 2


entry: C11897
name: --- - Taxa-4(20),11(12)-dien-5alpha,13alpha-diol
formula: C20H32O2
kcf:
ATOM        22
            1   C1y C     4.8235  -13.2468
            2   C2y C     5.4884  -13.6252
            3   C1x C     4.3532  -13.7666
            4   C1z C     4.8235  -12.4791
            5   C1y C     6.1532  -13.2468
            6   C2a C     5.4815  -14.4549
            7   C1y C     2.8693  -13.7563
            8   C1x C     3.8190  -11.8384
            9   C1x C     5.4884  -12.1005
            10  C1a C     4.8752  -11.7108
            11  O1a O     6.8007  -13.6838
            12  C1x C     6.1532  -12.4791
            13  C1z C     2.8693  -12.9846
            14  C1x C     2.2044  -14.1417
            15  C1x C     2.2079  -11.8418
            16  C2y C     2.2044  -12.6060
            17  C1a C     3.5135  -12.3998
            18  C1a C     3.5472  -13.3261
            19  C1y C     1.5398  -13.7563
            20  C2y C     1.5398  -12.9846
            21  C1a C     0.8791  -12.6060
            22  O1a O     0.8708  -14.1375
BOND        24
            1     1   4 1
            2     2   5 1
            3     2   6 2
            4     3   7 1
            5     4   8 1
            6     4   9 1
            7     4  10 1 #Up
            8     5  11 1 #Down
            9     5  12 1
            10    7  13 1
            11    7  14 1
            12    8  15 1
            13   13  16 1
            14   13  17 1
            15   13  18 1
            16   14  19 1
            17   16  20 2
            18   20  21 1
            19    9  12 1
            20   15  16 1
            21   19  20 1
            22    1   2 1
            23    1   3 1
            24   19  22 1 #Down


entry: C11898
formula: C22H34O3
name:
--- 
- Taxa-4(20),11(12)-dien-5alpha-acetoxy-10beta-ol
- 10bera-Hydroxytaxa-4(20),11-dien-5alpha-yl acetate

kcf:
ATOM        25
            1   C1y C     4.8235  -13.2468
            2   C2y C     5.4884  -13.6252
            3   C1x C     4.3532  -13.7666
            4   C1z C     4.8235  -12.4791
            5   C1y C     6.1532  -13.2468
            6   C2a C     5.4815  -14.4549
            7   C1y C     2.8693  -13.7563
            8   C1x C     3.8190  -11.8384
            9   C1x C     5.4884  -12.1005
            10  C1a C     4.8752  -11.7108
            11  O7a O     6.8007  -13.6838
            12  C1x C     6.1532  -12.4791
            13  C1z C     2.8693  -12.9846
            14  C1x C     2.2044  -14.1417
            15  C1y C     2.2079  -11.8418
            16  C2y C     2.2044  -12.6060
            17  C1a C     3.5135  -12.3998
            18  C1a C     3.5472  -13.3261
            19  C1x C     1.5398  -13.7563
            20  O1a O     1.5432  -11.4606
            21  C2y C     1.5398  -12.9846
            22  C1a C     0.8791  -12.6060
            23  C7a C     7.5030  -13.3416
            24  C1a C     8.1750  -13.7250
            25  O7a O     7.5282  -12.5683
BOND        27
            1     2   6 2
            2     3   7 1
            3     4   8 1
            4     4   9 1
            5     4  10 1 #Up
            6     5  11 1 #Down
            7     5  12 1
            8     7  13 1
            9     7  14 1
            10    8  15 1
            11   13  16 1
            12   13  17 1
            13   13  18 1
            14   14  19 1
            15   15  20 1 #Up
            16   16  21 2
            17   21  22 1
            18    9  12 1
            19   15  16 1
            20   19  21 1
            21    1   2 1
            22    1   3 1
            23   11  23 1
            24    1   4 1
            25   23  24 1
            26    2   5 1
            27   23  25 2


entry: C11899
name: --- - 10-Deacetyl-2-debenzoylbaccatin III
formula: C22H32O9
kcf:
ATOM        31
            1   C1y C     4.8235  -13.2468
            2   C1z C     5.4884  -13.6252
            3   C1y C     4.3532  -13.7666
            4   C1z C     4.8235  -12.4791
            5   C1y C     6.1532  -13.2468
            6   C1x C     6.1808  -14.0658
            7   O7a O     5.4815  -14.4549
            8   C1z C     2.8693  -13.7563
            9   C5x C     3.8190  -11.8384
            10  C1y C     5.4884  -12.1005
            11  C1a C     4.8752  -11.7108
            12  O2x O     6.8007  -13.6838
            13  C1x C     6.1532  -12.4791
            14  C7a C     6.1981  -14.8713
            15  C1z C     2.8693  -12.9846
            16  C1x C     2.2044  -14.1417
            17  O1a O     2.8589  -14.5031
            18  C1y C     2.2079  -11.8418
            19  O5x O     3.8328  -10.9986
            20  O1a O     5.4918  -11.3289
            21  C1a C     6.9172  -14.4686
            22  O7a O     6.1912  -15.7011
            23  C2y C     2.2044  -12.6060
            24  C1a C     3.5135  -12.3998
            25  C1a C     3.5472  -13.3261
            26  C1y C     1.5398  -13.7563
            27  O1a O     1.5432  -11.4606
            28  C2y C     1.5398  -12.9846
            29  O1a O     0.8285  -14.1017
            30  C1a C     0.8791  -12.6060
            31  O1a O     4.3458  -14.5875
BOND        34
            1     1   4 1
            2     2   5 1
            3     2   6 1 #Up
            4     2   7 1 #Down
            5     3   8 1
            6     4   9 1
            7     4  10 1
            8     4  11 1 #Up
            9     5  12 1 #Up
            10    5  13 1
            11    7  14 1
            12    8  15 1
            13    8  16 1
            14    8  17 1 #Up
            15    9  18 1
            16    9  19 2
            17   10  20 1 #Up
            18   14  21 1
            19   14  22 2
            20   15  23 1
            21   15  24 1
            22   15  25 1
            23   16  26 1
            24   18  27 1 #Up
            25   23  28 2
            26   26  29 1 #Down
            27   28  30 1
            28    6  12 1
            29   10  13 1
            30   18  23 1
            31   26  28 1
            32    1   2 1
            33    1   3 1
            34    3  31 1 #Down


entry: C11900
name: --- - Baccatin III
formula: C31H38O11
kcf:
ATOM        42
            1   C1y C     5.3652  -11.4468
            2   C1z C     6.0259  -11.8211
            3   C1y C     4.8949  -11.9625
            4   C1z C     5.3652  -10.6833
            5   C1y C     6.6865  -11.4468
            6   C1x C     6.7141  -12.2617
            7   O7a O     6.0190  -12.6466
            8   C1z C     3.4193  -11.9522
            9   O7a O     4.9012  -13.2210
            10  C5x C     4.3648  -10.0468
            11  C1y C     6.0259  -10.3047
            12  C1a C     5.4169   -9.9192
            13  O2x O     7.3299  -11.8797
            14  C1x C     6.6865  -10.6833
            15  C7a C     6.7314  -13.0630
            16  C1z C     3.4193  -11.1846
            17  C1x C     2.7586  -12.3376
            18  O1a O     3.4089  -12.6948
            19  C7a C     4.2378  -13.5927
            20  C1y C     2.7621  -10.0502
            21  O5x O     4.3786   -9.2111
            22  O1a O     6.0293   -9.5373
            23  C1a C     7.4464  -12.6603
            24  O7a O     6.7245  -13.8886
            25  C2y C     2.7586  -10.8102
            26  C1a C     4.0593  -10.6040
            27  C1a C     4.0930  -11.5261
            28  C1y C     2.0981  -11.9522
            29  C8y C     4.2275  -14.3560
            30  O7a O     3.5841  -13.2044
            31  O7a O     2.1015   -9.6690
            32  C2y C     2.0981  -11.1846
            33  O1a O     1.3910  -12.2976
            34  C8x C     3.5668  -14.7277
            35  C8x C     4.8915  -14.7449
            36  C1a C     1.4416  -10.8102
            37  C8x C     3.5530  -15.4884
            38  C8x C     4.8777  -15.5049
            39  C8x C     4.2137  -15.8835
            40  C7a C     2.1013   -8.9063
            41  O7a O     1.4407   -8.5251
            42  C1a C     2.7617   -8.5248
BOND        46
            1     1   4 1
            2     2   5 1
            3     2   6 1 #Up
            4     2   7 1 #Down
            5     3   8 1
            6     3   9 1 #Down
            7     4  10 1
            8     4  11 1
            9     4  12 1 #Up
            10    5  13 1 #Up
            11    5  14 1
            12    7  15 1
            13    8  16 1
            14    8  17 1
            15    8  18 1 #Up
            16    9  19 1
            17   10  20 1
            18   10  21 2
            19   11  22 1 #Up
            20   15  23 1
            21   15  24 2
            22   16  25 1
            23   16  26 1
            24   16  27 1
            25   17  28 1
            26   19  29 1
            27   19  30 2
            28   20  31 1 #Up
            29   25  32 2
            30   28  33 1 #Down
            31   29  34 2
            32   29  35 1
            33   32  36 1
            34   34  37 1
            35   35  38 2
            36   37  39 2
            37    6  13 1
            38   11  14 1
            39   20  25 1
            40   28  32 1
            41   38  39 1
            42   31  40 1
            43    1   2 1
            44   40  41 2
            45    1   3 1
            46   40  42 1


entry: C11901
name: --- - Copalyl diphosphate - (+)-Copalyl diphosphate
formula: C20H36O7P2
kcf:
ATOM        29
            1   C1z C     1.9111  -11.9835
            2   C1y C     1.9076  -12.7456
            3   C1y C     2.5766  -11.6076
            4   C1x C     1.2490  -11.6042
            5   C1a C     1.9042  -11.2318
            6   C1z C     1.2490  -13.1283
            7   C1x C     2.5697  -13.1318
            8   C2y C     3.2283  -11.9904
            9   C1b C     2.5801  -10.8456
            10  C1x C     0.5904  -11.9835
            11  C1x C     0.5904  -12.7456
            12  C1a C     1.4421  -13.8628
            13  C1a C     1.0456  -13.8628
            14  C1x C     3.2283  -12.7525
            15  C2a C     3.6008  -11.7490
            16  C1b C     3.2387  -10.4663
            17  C2c C     3.8973  -10.8559
            18  C2b C     3.8904  -11.6111
            19  C1a C     4.5559  -10.4801
            20  C1b C     4.5421  -11.9939
            21  O2b O     5.2042  -11.6249
            22  P1b P     5.9628  -11.6214
            23  O2c O     6.7249  -11.6214
            24  O1c O     5.9594  -10.8594
            25  O3b O     5.9594  -12.3835
            26  P1b P     7.4870  -11.6214
            27  O1c O     8.2490  -11.6214
            28  O1c O     7.4835  -10.8594
            29  O3b O     7.4835  -12.3835
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    6  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 2
            15    9  16 1
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   23  26 1
            26   26  27 1
            27   26  28 1
            28   26  29 2
            29    8  14 1
            30   10  11 1


entry: C11902
name: --- - syn-Copalyl diphosphate
formula: C20H36O7P2
kcf:
ATOM        29
            1   C1z C     1.6486  -11.9668
            2   C1y C     1.6451  -12.8039
            3   C1y C     2.3808  -11.5534
            4   C1x C     0.9198  -11.5500
            5   C1a C     1.6417  -11.1401
            6   C1z C     0.9198  -13.2241
            7   C1x C     2.3739  -13.2276
            8   C2y C     3.0950  -11.9737
            9   C1b C     2.3843  -10.7123
            10  C1x C     0.1946  -11.9668
            11  C1x C     0.1946  -12.8039
            12  C1a C     1.1338  -14.0336
            13  C1a C     0.6956  -14.0336
            14  C1x C     3.0950  -12.8108
            15  C2a C     3.5050  -11.7073
            16  C1b C     3.1095  -10.2955
            17  C2c C     3.8348  -10.7267
            18  C2b C     3.8237  -11.5569
            19  C1a C     4.5559  -10.3134
            20  C1b C     4.5421  -11.9772
            21  O2b O     5.2709  -11.5707
            22  P1b P     6.1045  -11.5672
            23  O2c O     6.9416  -11.5672
            24  O1c O     6.1011  -10.7302
            25  O3b O     6.1011  -12.4043
            26  P1b P     7.7828  -11.5672
            27  O1c O     8.6198  -11.5672
            28  O1c O     7.7793  -10.7302
            29  O3b O     7.7793  -12.4043
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Down
            9     4  10 1
            10    6  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 2
            15    9  16 1
            16   16  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   23  26 1
            26   26  27 1
            27   26  28 1
            28   26  29 2
            29    8  14 1
            30   10  11 1


entry: C11903
name: --- - Methanophenazine - 2-(2,3-Dihydro-all-trans-tetraprenyloxy)phenazine
formula: C37H50N2O
kcf:
ATOM        40
            1   C8x C     0.5958   -3.5833
            2   C8x C     0.5958   -4.4125
            3   C8x C     1.3162   -4.8292
            4   C8x C     1.3162   -3.1708
            5   C8y C     2.0324   -3.5833
            6   C8y C     2.0288   -4.4125
            7   N5x N     2.7457   -4.8322
            8   N5x N     2.7528   -3.1739
            9   C8y C     3.4655   -3.5894
            10  C8y C     3.4580   -4.4164
            11  C8x C     4.1710   -4.8385
            12  C8x C     4.8915   -4.4293
            13  C8y C     4.8990   -3.6023
            14  C8x C     4.1859   -3.1845
            15  O2a O     5.6125   -3.1875
            16  C1b C     6.3292   -3.5958
            17  C1b C     7.0458   -3.1833
            18  C1c C     7.7625   -3.5917
            19  C1b C     8.4792   -3.1792
            20  C1b C     9.1917   -3.5875
            21  C2b C     9.9083   -3.1750
            22  C2c C    10.6250   -3.5833
            23  C1b C    11.3417   -3.1708
            24  C1b C    12.0583   -3.5792
            25  C2b C    12.7750   -3.1667
            26  C2c C    13.4917   -3.5750
            27  C1b C    14.2042   -3.1625
            28  C1b C    14.9208   -3.5708
            29  C2b C    15.6375   -3.1583
            30  C2c C    16.3542   -3.5667
            31  C1b C    17.0708   -3.1542
            32  C1b C    17.7875   -3.5625
            33  C2b C    18.5042   -3.1500
            34  C2c C    19.2208   -3.5583
            35  C1a C    19.9333   -3.1458
            36  C1a C     7.7643   -4.4208
            37  C1a C    10.6268   -4.4125
            38  C1a C    13.4935   -4.4042
            39  C1a C    16.3560   -4.3958
            40  C1a C    19.2226   -4.3875
BOND        42
            1    18  19 1
            2     5   4 2
            3    19  20 1
            4     4   1 1
            5    20  21 1
            6    21  22 2
            7     1   2 2
            8    22  23 1
            9     2   3 1
            10   23  24 1
            11    3   6 2
            12   24  25 1
            13    9  10 1
            14   25  26 2
            15   10  11 1
            16   26  27 1
            17   11  12 2
            18   27  28 1
            19   12  13 1
            20   28  29 1
            21   13  14 2
            22   29  30 2
            23   14   9 1
            24   30  31 1
            25    5   6 1
            26   31  32 1
            27   13  15 1
            28   32  33 1
            29    6   7 1
            30   33  34 2
            31   15  16 1
            32   34  35 1
            33    7  10 2
            34   18  36 1 #Either
            35   16  17 1
            36   22  37 1
            37    9   8 2
            38   26  38 1
            39   17  18 1
            40   30  39 1
            41    8   5 1
            42   34  40 1


entry: C11904
name: --- - Dihydromethanophenazine
formula: C37H52N2O
kcf:
ATOM        40
            1   C8x C    -4.7334   -7.5250
            2   C8x C    -4.7334   -8.3542
            3   C8x C    -4.0130   -8.7709
            4   C8x C    -4.0130   -7.1125
            5   C8y C    -3.2968   -7.5250
            6   C8y C    -3.3004   -8.3542
            7   N4x N    -2.5835   -8.7739
            8   N4x N    -2.5764   -7.1156
            9   C8y C    -1.8637   -7.5311
            10  C8y C    -1.8712   -8.3581
            11  C8x C    -1.1582   -8.7802
            12  C8x C    -0.4377   -8.3710
            13  C8y C    -0.4302   -7.5440
            14  C8x C    -1.1433   -7.1262
            15  O2a O     0.2833   -7.1292
            16  C1b C     1.0000   -7.5375
            17  C1b C     1.7166   -7.1250
            18  C1c C     2.4333   -7.5334
            19  C1b C     3.1500   -7.1209
            20  C1b C     3.8625   -7.5292
            21  C2b C     4.5791   -7.1167
            22  C2c C     5.2958   -7.5250
            23  C1b C     6.0125   -7.1125
            24  C1b C     6.7291   -7.5209
            25  C2b C     7.4458   -7.1084
            26  C2c C     8.1625   -7.5167
            27  C1b C     8.8750   -7.1042
            28  C1b C     9.5916   -7.5125
            29  C2b C    10.3083   -7.1000
            30  C2c C    11.0250   -7.5084
            31  C1b C    11.7416   -7.0959
            32  C1b C    12.4583   -7.5042
            33  C2b C    13.1750   -7.0917
            34  C2c C    13.8916   -7.5000
            35  C1a C    14.6041   -7.0875
            36  C1a C     2.4351   -8.3625
            37  C1a C     5.2976   -8.3542
            38  C1a C     8.1643   -8.3459
            39  C1a C    11.0268   -8.3375
            40  C1a C    13.8934   -8.3292
BOND        42
            1    18  19 1
            2     5   4 2
            3    19  20 1
            4     4   1 1
            5    20  21 1
            6    21  22 2
            7     1   2 2
            8    22  23 1
            9     2   3 1
            10   23  24 1
            11    3   6 2
            12   24  25 1
            13    9  10 2
            14   25  26 2
            15   10  11 1
            16   26  27 1
            17   11  12 2
            18   27  28 1
            19   12  13 1
            20   28  29 1
            21   13  14 2
            22   29  30 2
            23   14   9 1
            24   30  31 1
            25    5   6 1
            26   31  32 1
            27   13  15 1
            28   32  33 1
            29    6   7 1
            30   33  34 2
            31   15  16 1
            32   34  35 1
            33    7  10 1
            34   18  36 1 #Either
            35   16  17 1
            36   22  37 1
            37    9   8 1
            38   26  38 1
            39   17  18 1
            40   30  39 1
            41    8   5 1
            42   34  40 1


entry: C11905
name: --- - Gibberellin A53 aldehyde
formula: C20H28O4
kcf:
ATOM        24
            1   C1z C    17.0449  -16.3161
            2   C1y C    17.0565  -17.7505
            3   C1y C    15.8043  -15.5873
            4   C1x C    18.2971  -15.5950
            5   C1x C    18.2855  -17.0255
            6   C1y C    14.5599  -17.7583
            7   C4a C    18.3979  -18.5336
            8   C1z C    14.5599  -16.3161
            9   C1x C    15.8082  -14.1528
            10  C1z C    18.2971  -14.1606
            11  C2y C    19.5338  -14.8623
            12  C1z C    13.3077  -18.4832
            13  O4a O    18.3902  -20.0998
            14  C1x C    13.3077  -15.5873
            15  C1a C    14.5483  -14.8623
            16  C1x C    17.0527  -13.4395
            17  O1a O    19.5338  -13.4356
            18  C2a C    20.9140  -14.4940
            19  C1x C    12.0594  -17.7583
            20  C6a C    12.5750  -19.7160
            21  C1a C    14.0171  -19.7160
            22  C1x C    12.0594  -16.3161
            23  O6a O    11.1444  -19.7122
            24  O6a O    13.2922  -20.9644
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 2
            13    8  14 1
            14    8  15 1 #Down
            15    9  16 1
            16   10  17 1 #Down
            17   11  18 2
            18   12  19 1
            19   12  20 1 #Down
            20   12  21 1 #Up
            21   14  22 1
            22   20  23 1
            23   20  24 2
            24    6   8 1
            25   10  11 1 #Up
            26   10  16 1
            27   19  22 1


entry: C11906
name: --- - Sodium arsenite - Sodium dioxoarsenate
formula: NaAsO2
kcf:
ATOM        4
            1   O2a O    16.5753  -14.3970
            2   Z   As   15.7823  -13.9306
            3   Z   Na   17.1940  -13.8232
            4   O0  O    15.1643  -14.2902
BOND        3
            1     1   2 1
            2     1   3 1
            3     2   4 2


entry: C11907
formula: C16H24N2O15P2
name:
--- 
- 4,6-Dideoxy-4-oxo-dTDP-D-glucose
- dTDP-4-oxo-6-deoxy-D-glucose
- dTDP-4-dehydro-6-deoxy-D-glucose

kcf:
ATOM        35
            1   C1y C    20.9053   -0.2152
            2   N4y N    21.6949    0.0434
            3   O2x O    20.2605    0.2572
            4   C1x C    20.6605   -1.0255
            5   C8y C    22.3156   -0.5083
            6   C8x C    21.8674    0.8538
            7   C1y C    19.5846   -0.2359
            8   C1y C    19.8329   -1.0255
            9   N4x N    23.1087   -0.2462
            10  O5x O    22.1536   -1.3152
            11  C8y C    22.6501    1.1158
            12  C1b C    18.7984    0.0193
            13  O1a O    19.3432   -1.6876
            14  C8y C    23.2777    0.5641
            15  C1a C    22.8122    1.9262
            16  O2b O    18.1846   -0.5324
            17  O5x O    24.0639    0.8227
            18  P1b P    17.3605   -0.5324
            19  O2c O    16.5363   -0.5324
            20  O1c O    17.3570   -1.3566
            21  O3b O    17.3570    0.2917
            22  P1b P    15.7087   -0.5324
            23  O2b O    14.8846   -0.5324
            24  O1c O    15.7053   -1.3566
            25  O3b O    15.7053    0.2917
            26  C1y C    14.1846   -0.9359
            27  C1y C    14.1777   -1.7497
            28  O2x O    13.4846   -0.5290
            29  C1y C    13.4708   -2.1531
            30  O1a O    14.8915   -2.1669
            31  C1y C    12.7777   -0.9255
            32  C5x C    12.7708   -1.7393
            33  O1a O    13.4639   -2.9773
            34  C1a C    12.0811   -0.5221
            35  O5x O    12.0536   -2.1428
BOND        37
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Either
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   29  33 1 #Up
            33   31  34 1 #Up
            34   32  35 2
            35    7   8 1
            36   11  14 1
            37   31  32 1


entry: C11908
name: --- - 3,6-Dideoxy-3-oxo-dTDP-D-glucose - dTDP-3-oxo-6-deoxy-D-glucose
formula: C16H24N2O15P2
kcf:
ATOM        35
            1   C1y C    12.1095   -8.1736
            2   N4y N    12.8991   -7.9150
            3   O2x O    11.4647   -7.7012
            4   C1x C    11.8647   -8.9839
            5   C8y C    13.5198   -8.4667
            6   C8x C    13.0716   -7.1046
            7   C1y C    10.7888   -8.1943
            8   C1y C    11.0371   -8.9839
            9   N4x N    14.3129   -8.2046
            10  O5x O    13.3578   -9.2736
            11  C8y C    13.8543   -6.8426
            12  C1b C    10.0026   -7.9391
            13  O1a O    10.5474   -9.6460
            14  C8y C    14.4819   -7.3943
            15  C1a C    14.0164   -6.0322
            16  O2b O     9.3888   -8.4908
            17  O5x O    15.2681   -7.1357
            18  P1b P     8.5647   -8.4908
            19  O2c O     7.7405   -8.4908
            20  O1c O     8.5612   -9.3150
            21  O3b O     8.5612   -7.6667
            22  P1b P     6.9129   -8.4908
            23  O2b O     6.0888   -8.4908
            24  O1c O     6.9095   -9.3150
            25  O3b O     6.9095   -7.6667
            26  C1y C     5.3888   -8.8943
            27  C1y C     5.3819   -9.7081
            28  O2x O     4.6888   -8.4874
            29  C5x C     4.6750  -10.1115
            30  O1a O     6.0957  -10.1253
            31  C1y C     3.9819   -8.8839
            32  C1y C     3.9750   -9.6977
            33  O5x O     4.6681  -10.9357
            34  C1a C     3.2853   -8.4805
            35  O1a O     3.2578  -10.1012
BOND        37
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Either
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   29  33 2
            33   31  34 1 #Up
            34   32  35 1 #Down
            35    7   8 1
            36   11  14 1
            37   31  32 1


entry: C11909
name: --- - dTDP-3-oxo-4,6-dideoxy-D-glucose
formula: C16H24N2O14P2
kcf:
ATOM        34
            1   C1y C    20.4012  -15.3444
            2   N4y N    21.1908  -15.0858
            3   O2x O    19.7564  -14.8720
            4   C1x C    20.1564  -16.1547
            5   C8y C    21.8115  -15.6375
            6   C8x C    21.3633  -14.2754
            7   C1y C    19.0805  -15.3651
            8   C1y C    19.3288  -16.1547
            9   N4x N    22.6046  -15.3754
            10  O5x O    21.6495  -16.4444
            11  C8y C    22.1460  -14.0134
            12  C1b C    18.2943  -15.1099
            13  O1a O    18.8391  -16.8168
            14  C8y C    22.7736  -14.5651
            15  C1a C    22.3081  -13.2030
            16  O2b O    17.6805  -15.6616
            17  O5x O    23.5598  -14.3065
            18  P1b P    16.8564  -15.6616
            19  O2c O    16.0322  -15.6616
            20  O1c O    16.8529  -16.4858
            21  O3b O    16.8529  -14.8375
            22  P1b P    15.2046  -15.6616
            23  O2b O    14.3805  -15.6616
            24  O1c O    15.2012  -16.4858
            25  O3b O    15.2012  -14.8375
            26  C1y C    13.6805  -16.0651
            27  C1y C    13.6736  -16.8789
            28  O2x O    12.9805  -15.6582
            29  C5x C    12.9667  -17.2823
            30  O1a O    14.3874  -17.2961
            31  C1y C    12.2736  -16.0547
            32  C1x C    12.2667  -16.8685
            33  O5x O    12.9598  -18.1065
            34  C1a C    11.5770  -15.6513
BOND        36
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Either
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   29  33 2
            33   31  34 1 #Up
            34    7   8 1
            35   11  14 1
            36   31  32 1


entry: C11910
name: --- - dTDP-3-amino-3,4,6-trideoxy-D-glucose
formula: C16H27N3O13P2
kcf:
ATOM        34
            1   C1y C    20.6470  -23.7819
            2   N4y N    21.4366  -23.5233
            3   O2x O    20.0022  -23.3095
            4   C1x C    20.4022  -24.5922
            5   C8y C    22.0573  -24.0750
            6   C8x C    21.6091  -22.7129
            7   C1y C    19.3263  -23.8026
            8   C1y C    19.5746  -24.5922
            9   N4x N    22.8504  -23.8129
            10  O5x O    21.8953  -24.8819
            11  C8y C    22.3918  -22.4509
            12  C1b C    18.5401  -23.5474
            13  O1a O    19.0849  -25.2543
            14  C8y C    23.0194  -23.0026
            15  C1a C    22.5539  -21.6405
            16  O2b O    17.9263  -24.0991
            17  O5x O    23.8056  -22.7440
            18  P1b P    17.1022  -24.0991
            19  O2c O    16.2780  -24.0991
            20  O1c O    17.0987  -24.9233
            21  O3b O    17.0987  -23.2750
            22  P1b P    15.4504  -24.0991
            23  O2b O    14.6263  -24.0991
            24  O1c O    15.4470  -24.9233
            25  O3b O    15.4470  -23.2750
            26  C1y C    13.9263  -24.5026
            27  C1y C    13.9194  -25.3164
            28  O2x O    13.2263  -24.0957
            29  C1y C    13.2125  -25.7198
            30  O1a O    14.6332  -25.7336
            31  C1y C    12.5194  -24.4922
            32  C1x C    12.5125  -25.3060
            33  N1a N    13.2056  -26.5440
            34  C1a C    11.8228  -24.0888
BOND        36
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Either
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   29  33 1 #Up
            33   31  34 1 #Up
            34    7   8 1
            35   11  14 1
            36   31  32 1


entry: C11911
name: --- - dTDP-D-desosamine - dTDP-3-dimethylamino-3,4,6-trideoxy-D-glucose
formula: C18H31N3O13P2
kcf:
ATOM        36
            1   C1y C    20.8553  -30.3652
            2   N4y N    21.6449  -30.1066
            3   O2x O    20.2105  -29.8928
            4   C1x C    20.6105  -31.1755
            5   C8y C    22.2656  -30.6583
            6   C8x C    21.8174  -29.2962
            7   C1y C    19.5346  -30.3859
            8   C1y C    19.7829  -31.1755
            9   N4x N    23.0587  -30.3962
            10  O5x O    22.1036  -31.4652
            11  C8y C    22.6001  -29.0342
            12  C1b C    18.7484  -30.1307
            13  O1a O    19.2932  -31.8376
            14  C8y C    23.2277  -29.5859
            15  C1a C    22.7622  -28.2238
            16  O2b O    18.1346  -30.6824
            17  O5x O    24.0139  -29.3273
            18  P1b P    17.3105  -30.6824
            19  O2c O    16.4863  -30.6824
            20  O1c O    17.3070  -31.5066
            21  O3b O    17.3070  -29.8583
            22  P1b P    15.6587  -30.6824
            23  O2b O    14.8346  -30.6824
            24  O1c O    15.6553  -31.5066
            25  O3b O    15.6553  -29.8583
            26  C1y C    14.1346  -31.0859
            27  C1y C    14.1277  -31.8997
            28  O2x O    13.4346  -30.6790
            29  C1y C    13.4208  -32.3031
            30  O1a O    14.8415  -32.3169
            31  C1y C    12.7277  -31.0755
            32  C1x C    12.7208  -31.8893
            33  N1c N    13.4139  -33.1273
            34  C1a C    12.0311  -30.6721
            35  C1a C    12.6967  -33.5335
            36  C1a C    14.1243  -33.5454
BOND        38
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     2   6 1
            5     3   7 1
            6     4   8 1
            7     5   9 1
            8     5  10 2
            9     6  11 2
            10    7  12 1 #Up
            11    8  13 1 #Down
            12    9  14 1
            13   11  15 1
            14   12  16 1
            15   14  17 2
            16   16  18 1
            17   18  19 1
            18   18  20 1
            19   18  21 2
            20   19  22 1
            21   22  23 1
            22   22  24 1
            23   22  25 2
            24   26  23 1 #Either
            25   26  27 1
            26   26  28 1
            27   27  29 1
            28   27  30 1 #Down
            29   28  31 1
            30   29  32 1
            31   29  33 1 #Up
            32   31  34 1 #Up
            33    7   8 1
            34   11  14 1
            35   31  32 1
            36   33  35 1
            37    1   2 1 #Up
            38   33  36 1


entry: C11912
name: --- - dTDP-6-deoxy-D-allose
formula: C16H26N2O15P2
kcf:
ATOM        35
            1   C1y C    35.8137  -14.6611
            2   N4y N    36.6033  -14.4025
            3   O2x O    35.1689  -14.1887
            4   C1x C    35.5689  -15.4714
            5   C8y C    37.2240  -14.9542
            6   C8x C    36.7758  -13.5921
            7   C1y C    34.4930  -14.6818
            8   C1y C    34.7413  -15.4714
            9   N4x N    38.0171  -14.6921
            10  O5x O    37.0620  -15.7611
            11  C8y C    37.5585  -13.3301
            12  C1b C    33.7068  -14.4266
            13  O1a O    34.2516  -16.1335
            14  C8y C    38.1861  -13.8818
            15  C1a C    37.7206  -12.5197
            16  O2b O    33.0930  -14.9783
            17  O5x O    38.9723  -13.6232
            18  P1b P    32.2689  -14.9783
            19  O2c O    31.4447  -14.9783
            20  O1c O    32.2654  -15.8025
            21  O3b O    32.2654  -14.1542
            22  P1b P    30.6171  -14.9783
            23  O2b O    29.7930  -14.9783
            24  O1c O    30.6137  -15.8025
            25  O3b O    30.6137  -14.1542
            26  C1y C    29.0930  -15.3818
            27  C1y C    29.0861  -16.1956
            28  O2x O    28.3930  -14.9749
            29  C1y C    28.3792  -16.5990
            30  O1a O    29.7999  -16.6128
            31  C1y C    27.6861  -15.3714
            32  C1y C    27.6792  -16.1852
            33  O1a O    28.3723  -17.4232
            34  C1a C    26.9895  -14.9680
            35  O1a O    26.9620  -16.5887
BOND        37
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Either
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   29  33 1 #Down
            33   31  34 1 #Up
            34   32  35 1 #Down
            35    7   8 1
            36   11  14 1
            37   31  32 1


entry: C11913
name: --- - D-Mycinose - 6-Deoxy-2,3-di-O-methyl-D-allo-hexose
formula: C8H16O5
kcf:
ATOM        13
            1   C1y C    13.2282   -7.4653
            2   C1y C    13.2282   -8.2944
            3   C1y C    13.9520   -8.7110
            4   C1y C    14.6715   -8.2944
            5   C1y C    14.6715   -7.4653
            6   O2x O    13.9520   -7.0486
            7   O1a O    15.3851   -7.0496
            8   O2a O    15.3851   -8.7100
            9   O1a O    12.5146   -8.7100
            10  O2a O    13.9520   -9.5401
            11  C1a C    12.5146   -7.0496
            12  C1a C    13.2375   -9.9526
            13  C1a C    15.3819   -9.5350
BOND        13
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   1 1
            6     5   7 1 #Either
            7     4   8 1 #Down
            8     2   9 1 #Down
            9     3  10 1 #Down
            10    1  11 1 #Up
            11   10  12 1
            12    1   2 1
            13    8  13 1


entry: C11915
name: --- - dTDP-3-methyl-4-oxo-2,6-dideoxy-L-glucose
formula: C17H26N2O14P2
kcf:
ATOM        35
            1   C1y C    48.7428  -20.6527
            2   N4y N    49.5324  -20.3941
            3   O2x O    48.0980  -20.1803
            4   C1x C    48.4980  -21.4630
            5   C8y C    50.1531  -20.9458
            6   C8x C    49.7049  -19.5837
            7   C1y C    47.4221  -20.6734
            8   C1y C    47.6704  -21.4630
            9   N4x N    50.9462  -20.6837
            10  O5x O    49.9911  -21.7527
            11  C8y C    50.4876  -19.3217
            12  C1b C    46.6359  -20.4182
            13  O1a O    47.1807  -22.1251
            14  C8y C    51.1152  -19.8734
            15  O2b O    46.0221  -20.9699
            16  O5x O    51.9014  -19.6148
            17  P1b P    45.1980  -20.9699
            18  O2c O    44.3738  -20.9699
            19  O1c O    45.1945  -21.7941
            20  O3b O    45.1945  -20.1458
            21  P1b P    43.5462  -20.9699
            22  O2b O    42.7221  -20.9699
            23  O1c O    43.5428  -21.7941
            24  O3b O    43.5428  -20.1458
            25  C1y C    42.0221  -21.3734
            26  C1x C    42.0152  -22.1872
            27  O2x O    41.3221  -20.9665
            28  C1z C    41.3083  -22.5906
            29  C1y C    40.6152  -21.3630
            30  C5x C    40.6083  -22.1768
            31  C1a C    39.9186  -20.9596
            32  O5x O    39.8911  -22.5803
            33  C1a C    50.6458  -18.5083
            34  O1a O    41.7125  -23.2917
            35  C1a C    40.9000  -23.2875
BOND        37
            1     1   4 1
            2     2   5 1
            3     2   6 1
            4     3   7 1
            5     4   8 1
            6     5   9 1
            7     5  10 2
            8     6  11 2
            9     7  12 1 #Up
            10    8  13 1 #Down
            11    9  14 1
            12   11  33 1
            13   12  15 1
            14   14  16 2
            15   15  17 1
            16   17  18 1
            17   17  19 1
            18   17  20 2
            19   18  21 1
            20   21  22 1
            21   21  23 1
            22   21  24 2
            23   25  22 1 #Either
            24   25  26 1
            25   25  27 1
            26   26  28 1
            27   27  29 1
            28   28  30 1
            29   29  31 1 #Down
            30   30  32 2
            31    7   8 1
            32   11  14 1
            33   29  30 1
            34    1   2 1 #Up
            35   28  34 1 #Up
            36    1   3 1
            37   28  35 1 #Down


entry: C11916
name: --- - dTDP-L-mycarose
formula: C17H28N2O14P2
kcf:
ATOM        35
            1   C1y C    48.8053  -26.9944
            2   N4y N    49.5949  -26.7358
            3   O2x O    48.1605  -26.5220
            4   C1x C    48.5605  -27.8047
            5   C8y C    50.2156  -27.2875
            6   C8x C    49.7674  -25.9254
            7   C1y C    47.4846  -27.0151
            8   C1y C    47.7329  -27.8047
            9   N4x N    51.0087  -27.0254
            10  O5x O    50.0536  -28.0944
            11  C8y C    50.5501  -25.6634
            12  C1b C    46.6984  -26.7599
            13  O1a O    47.2432  -28.4668
            14  C8y C    51.1777  -26.2151
            15  O2b O    46.0846  -27.3116
            16  O5x O    51.9639  -25.9565
            17  P1b P    45.2605  -27.3116
            18  O2c O    44.4363  -27.3116
            19  O1c O    45.2570  -28.1358
            20  O3b O    45.2570  -26.4875
            21  P1b P    43.6087  -27.3116
            22  O2b O    42.7846  -27.3116
            23  O1c O    43.6053  -28.1358
            24  O3b O    43.6053  -26.4875
            25  C1y C    42.0846  -27.7151
            26  C1x C    42.0777  -28.5289
            27  O2x O    41.3846  -27.3082
            28  C1z C    41.3708  -28.9323
            29  C1y C    40.6777  -27.7047
            30  C1y C    40.6708  -28.5185
            31  C1a C    39.9811  -27.3013
            32  O1a O    39.9536  -28.9220
            33  C1a C    50.7083  -24.8500
            34  O1a O    41.7750  -29.6333
            35  C1a C    40.9625  -29.6292
BOND        37
            1     1   4 1
            2     2   5 1
            3     2   6 1
            4     3   7 1
            5     4   8 1
            6     5   9 1
            7     5  10 2
            8     6  11 2
            9     7  12 1 #Up
            10    8  13 1 #Down
            11    9  14 1
            12   11  33 1
            13   12  15 1
            14   14  16 2
            15   15  17 1
            16   17  18 1
            17   17  19 1
            18   17  20 2
            19   18  21 1
            20   21  22 1
            21   21  23 1
            22   21  24 2
            23   25  22 1 #Either
            24   25  26 1
            25   25  27 1
            26   26  28 1
            27   27  29 1
            28   28  30 1
            29   29  31 1 #Down
            30   30  32 1 #Up
            31    7   8 1
            32   11  14 1
            33   29  30 1
            34    1   2 1 #Up
            35   28  34 1 #Up
            36    1   3 1
            37   28  35 1 #Down


entry: C11917
name: --- - L-Cladinose
formula: C8H16O4
kcf:
ATOM        12
            1   O1a O    40.7013  -34.1908
            2   C1y C    40.0013  -34.5943
            3   C1x C    39.9944  -35.4081
            4   O2x O    39.3013  -34.1874
            5   C1z C    39.2875  -35.8115
            6   C1y C    38.5944  -34.5839
            7   C1y C    38.5875  -35.3977
            8   C1a C    37.8978  -34.1805
            9   O1a O    37.8703  -35.8012
            10  O2a O    39.6917  -36.5125
            11  C1a C    38.8792  -36.5083
            12  C1a C    40.5009  -36.5130
BOND        12
            1     2   4 1
            2     3   5 1
            3     4   6 1
            4     5   7 1
            5     6   8 1 #Down
            6     7   9 1 #Up
            7     6   7 1
            8     5  10 1 #Up
            9     2   1 1 #Either
            10    5  11 1 #Down
            11    2   3 1
            12   10  12 1


entry: C11918
name: --- - Maltol
formula: C6H6O3
kcf:
ATOM        9
            1   C8y C    12.4583   -9.0667
            2   C8y C    12.4583   -9.8958
            3   C8y C    13.1745  -10.3083
            4   C8x C    13.8907   -9.8958
            5   C8x C    13.8907   -9.0667
            6   O2x O    13.1745   -8.6500
            7   C1a C    11.7399   -8.6496
            8   O1a O    11.7399  -10.3087
            9   O5x O    13.1756  -11.1375
BOND        9
            1     3   4 1
            2     4   5 2
            3     5   6 1
            4     6   1 1
            5     1   7 1
            6     1   2 2
            7     2   8 1
            8     2   3 1
            9     3   9 2


entry: C11919
name: --- - dTDP-L-megosamine
formula: C18H31N3O13P2
kcf:
ATOM        36
            1   C1y C     7.4970  -47.4194
            2   N4y N     8.2866  -47.1608
            3   O2x O     6.8522  -46.9470
            4   C1x C     7.2522  -48.2297
            5   C8y C     8.9073  -47.7125
            6   C8x C     8.4591  -46.3504
            7   C1y C     6.1763  -47.4401
            8   C1y C     6.4246  -48.2297
            9   N4x N     9.7004  -47.4504
            10  O5x O     8.7453  -48.5194
            11  C8y C     9.2418  -46.0884
            12  C1b C     5.3901  -47.1849
            13  O1a O     5.9349  -48.8918
            14  C8y C     9.8694  -46.6401
            15  C1a C     9.4039  -45.2780
            16  O2b O     4.7763  -47.7366
            17  O5x O    10.6556  -46.3815
            18  P1b P     3.9522  -47.7366
            19  O2c O     3.1280  -47.7366
            20  O1c O     3.9487  -48.5608
            21  O3b O     3.9487  -46.9125
            22  P1b P     2.3004  -47.7366
            23  O2b O     1.4763  -47.7366
            24  O1c O     2.2970  -48.5608
            25  O3b O     2.2970  -46.9125
            26  C1y C     0.7763  -48.1401
            27  C1x C     0.7694  -48.9539
            28  O2x O     0.0763  -47.7332
            29  C1y C     0.0625  -49.3573
            30  C1y C    -0.6306  -48.1297
            31  C1y C    -0.6375  -48.9435
            32  N1c N     0.0556  -50.1815
            33  C1a C    -1.3272  -47.7263
            34  O1a O    -1.3547  -49.3470
            35  C1a C    -0.6616  -50.5876
            36  C1a C     0.7659  -50.5996
BOND        38
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     2   6 1
            5     3   7 1
            6     4   8 1
            7     5   9 1
            8     5  10 2
            9     6  11 2
            10    7  12 1 #Up
            11    8  13 1 #Down
            12    9  14 1
            13   11  15 1
            14   12  16 1
            15   14  17 2
            16   16  18 1
            17   18  19 1
            18   18  20 1
            19   18  21 2
            20   19  22 1
            21   22  23 1
            22   22  24 1
            23   22  25 2
            24   26  23 1 #Either
            25   26  27 1
            26   26  28 1
            27   27  29 1
            28   28  30 1
            29   29  31 1
            30   29  32 1 #Up
            31   30  33 1 #Down
            32   31  34 1 #Up
            33    7   8 1
            34   11  14 1
            35   30  31 1
            36   32  35 1
            37    1   2 1 #Up
            38   32  36 1


entry: C11920
name: --- - dTDP-L-olivose
formula: C16H26N2O14P2
kcf:
ATOM        34
            1   C1y C    25.6470  -56.8861
            2   N4y N    26.4366  -56.6275
            3   O2x O    25.0022  -56.4137
            4   C1x C    25.4022  -57.6964
            5   C8y C    27.0573  -57.1792
            6   C8x C    26.6091  -55.8171
            7   C1y C    24.3263  -56.9068
            8   C1y C    24.5746  -57.6964
            9   N4x N    27.8504  -56.9171
            10  O5x O    26.8953  -57.9861
            11  C8y C    27.3918  -55.5551
            12  C1b C    23.5401  -56.6516
            13  O1a O    24.0849  -58.3585
            14  C8y C    28.0194  -56.1068
            15  C1a C    27.5539  -54.7447
            16  O2b O    22.9263  -57.2033
            17  O5x O    28.8056  -55.8482
            18  P1b P    22.1022  -57.2033
            19  O2c O    21.2780  -57.2033
            20  O1c O    22.0987  -58.0275
            21  O3b O    22.0987  -56.3792
            22  P1b P    20.4504  -57.2033
            23  O2b O    19.6263  -57.2033
            24  O1c O    20.4470  -58.0275
            25  O3b O    20.4470  -56.3792
            26  C1y C    18.9263  -57.6068
            27  C1x C    18.9194  -58.4206
            28  O2x O    18.2263  -57.1999
            29  C1y C    18.2125  -58.8240
            30  C1y C    17.5194  -57.5964
            31  C1y C    17.5125  -58.4102
            32  O1a O    18.2056  -59.6482
            33  C1a C    16.8228  -57.1930
            34  O1a O    16.7953  -58.8137
BOND        36
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Either
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   29  32 1 #Down
            32   30  33 1 #Down
            33   31  34 1 #Up
            34    7   8 1
            35   11  14 1
            36   30  31 1


entry: C11921
name: --- - dTDP-L-oleandrose
formula: C17H28N2O14P2
kcf:
ATOM        35
            1   C1y C    18.5283  -14.7645
            2   N4y N    19.3232  -14.5049
            3   O2x O    17.8787  -14.2878
            4   C1x C    18.2806  -15.5771
            5   C8y C    19.9479  -15.0578
            6   C8x C    19.4963  -13.6879
            7   C1y C    17.1982  -14.7823
            8   C1y C    17.4489  -15.5771
            9   N4x N    20.7458  -14.7952
            10  O5x O    19.7838  -15.8718
            11  C8y C    20.2852  -13.4254
            12  C1b C    16.4062  -14.5297
            13  O1a O    16.9574  -16.2457
            14  C8y C    20.9160  -13.9785
            15  C1a C    20.4453  -12.6086
            16  O2b O    15.7915  -15.0827
            17  O5x O    21.7079  -13.7189
            18  P1b P    14.9629  -15.0827
            19  O2c O    14.1341  -15.0827
            20  O1c O    14.9599  -15.9114
            21  O3b O    14.9599  -14.2541
            22  P1b P    13.2983  -15.0827
            23  O2b O    12.4697  -15.0827
            24  O1c O    13.2954  -15.9114
            25  O3b O    13.2954  -14.2541
            26  C1y C    11.7642  -15.4876
            27  C1x C    11.7583  -16.3075
            28  O2x O    11.0630  -15.0798
            29  C1y C    11.0471  -16.7122
            30  C1y C    10.3518  -15.4787
            31  C1y C    10.3416  -16.2985
            32  O2a O    11.0411  -17.5409
            33  C1a C     9.6493  -15.0739
            34  O1a O     9.6214  -16.7034
            35  C1a C    10.3208  -17.9522
BOND        37
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Either
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   29  32 1 #Down
            32   30  33 1 #Down
            33   31  34 1 #Up
            34    7   8 1
            35   11  14 1
            36   30  31 1
            37   32  35 1


entry: C11922
name: --- - dTDP-4-oxo-2,6-dideoxy-D-glucose
formula: C16H24N2O14P2
kcf:
ATOM        34
            1   C1y C    40.0345  -47.3736
            2   N4y N    40.8241  -47.1150
            3   O2x O    39.3897  -46.9012
            4   C1x C    39.7897  -48.1839
            5   C8y C    41.4448  -47.6667
            6   C8x C    40.9966  -46.3046
            7   C1y C    38.7138  -47.3943
            8   C1y C    38.9621  -48.1839
            9   N4x N    42.2379  -47.4046
            10  O5x O    41.2828  -48.4736
            11  C8y C    41.7793  -46.0426
            12  C1b C    37.9276  -47.1391
            13  O1a O    38.4724  -48.8460
            14  C8y C    42.4069  -46.5943
            15  C1a C    41.9414  -45.2322
            16  O2b O    37.3138  -47.6908
            17  O5x O    43.1931  -46.3357
            18  P1b P    36.4897  -47.6908
            19  O2c O    35.6655  -47.6908
            20  O1c O    36.4862  -48.5150
            21  O3b O    36.4862  -46.8667
            22  P1b P    34.8379  -47.6908
            23  O2b O    34.0138  -47.6908
            24  O1c O    34.8345  -48.5150
            25  O3b O    34.8345  -46.8667
            26  C1y C    33.3138  -48.0943
            27  C1x C    33.3069  -48.9081
            28  O2x O    32.6138  -47.6874
            29  C1y C    32.6000  -49.3115
            30  C1y C    31.9069  -48.0839
            31  C5x C    31.9000  -48.8977
            32  O1a O    32.5931  -50.1357
            33  C1a C    31.2103  -47.6805
            34  O5x O    31.1828  -49.3012
BOND        36
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Either
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   29  32 1 #Up
            32   30  33 1 #Up
            33   31  34 2
            34    7   8 1
            35   11  14 1
            36   30  31 1


entry: C11923
name: --- - dTDP-D-olivose
formula: C16H26N2O14P2
kcf:
ATOM        34
            1   C1y C    40.2012  -55.2111
            2   N4y N    40.9908  -54.9525
            3   O2x O    39.5564  -54.7387
            4   C1x C    39.9564  -56.0214
            5   C8y C    41.6115  -55.5042
            6   C8x C    41.1633  -54.1421
            7   C1y C    38.8805  -55.2318
            8   C1y C    39.1288  -56.0214
            9   N4x N    42.4046  -55.2421
            10  O5x O    41.4495  -56.3111
            11  C8y C    41.9460  -53.8801
            12  C1b C    38.0943  -54.9766
            13  O1a O    38.6391  -56.6835
            14  C8y C    42.5736  -54.4318
            15  C1a C    42.1081  -53.0697
            16  O2b O    37.4805  -55.5283
            17  O5x O    43.3598  -54.1732
            18  P1b P    36.6564  -55.5283
            19  O2c O    35.8322  -55.5283
            20  O1c O    36.6529  -56.3525
            21  O3b O    36.6529  -54.7042
            22  P1b P    35.0046  -55.5283
            23  O2b O    34.1805  -55.5283
            24  O1c O    35.0012  -56.3525
            25  O3b O    35.0012  -54.7042
            26  C1y C    33.4805  -55.9318
            27  C1x C    33.4736  -56.7456
            28  O2x O    32.7805  -55.5249
            29  C1y C    32.7667  -57.1490
            30  C1y C    32.0736  -55.9214
            31  C1y C    32.0667  -56.7352
            32  O1a O    32.7598  -57.9732
            33  C1a C    31.3770  -55.5180
            34  O1a O    31.3495  -57.1387
BOND        36
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Either
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   29  32 1 #Up
            32   30  33 1 #Up
            33   31  34 1 #Down
            34    7   8 1
            35   11  14 1
            36   30  31 1


entry: C11924
name: --- - Perillic acid
formula: C10H14O2
kcf:
ATOM        12
            1   C1x C     4.3500  -11.7708
            2   C1x C     4.3500  -12.6000
            3   C1y C     5.0704  -13.0167
            4   C1x C     5.7865  -12.6000
            5   C2x C     5.7865  -11.7708
            6   C2y C     5.0704  -11.3583
            7   C6a C     5.0625  -10.5292
            8   O6a O     5.7792  -10.1083
            9   O6a O     4.3417  -10.1125
            10  C2c C     5.0625  -13.8458
            11  C1a C     5.7792  -14.2583
            12  C2a C     4.3417  -14.2542
BOND        12
            1     6   1 1
            2     6   7 1
            3     1   2 1
            4     7   8 1
            5     2   3 1
            6     7   9 2
            7     3   4 1
            8     3  10 1
            9     4   5 1
            10   10  11 1
            11    5   6 2
            12   10  12 2


entry: C11925
name: --- - dTDP-3-amino-3,6-dideoxy-D-glucose
formula: C16H27N3O14P2
kcf:
ATOM        35
            1   C1y C     5.7678  -15.9277
            2   N4y N     6.5574  -15.6691
            3   O2x O     5.1230  -15.4553
            4   C1x C     5.5230  -16.7380
            5   C8y C     7.1781  -16.2208
            6   C8x C     6.7299  -14.8587
            7   C1y C     4.4471  -15.9484
            8   C1y C     4.6954  -16.7380
            9   N4x N     7.9712  -15.9587
            10  O5x O     7.0161  -17.0277
            11  C8y C     7.5126  -14.5967
            12  C1b C     3.6609  -15.6932
            13  O1a O     4.2057  -17.4001
            14  C8y C     8.1402  -15.1484
            15  C1a C     7.6747  -13.7863
            16  O2b O     3.0471  -16.2449
            17  O5x O     8.9264  -14.8898
            18  P1b P     2.2230  -16.2449
            19  O2c O     1.3988  -16.2449
            20  O1c O     2.2195  -17.0691
            21  O3b O     2.2195  -15.4208
            22  P1b P     0.5712  -16.2449
            23  O2b O    -0.2529  -16.2449
            24  O1c O     0.5678  -17.0691
            25  O3b O     0.5678  -15.4208
            26  C1y C    -0.9529  -16.6484
            27  C1y C    -0.9598  -17.4622
            28  O2x O    -1.6529  -16.2415
            29  C1y C    -1.6667  -17.8656
            30  O1a O    -0.2460  -17.8794
            31  C1y C    -2.3598  -16.6380
            32  C1y C    -2.3667  -17.4518
            33  N1a N    -1.6736  -18.6898
            34  C1a C    -3.0564  -16.2346
            35  O1a O    -3.0839  -17.8553
BOND        37
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Either
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   29  33 1 #Up
            33   31  34 1 #Up
            34   32  35 1 #Down
            35    7   8 1
            36   11  14 1
            37   31  32 1


entry: C11926
name: --- - dTDP-4-oxo-6-deoxy-D-allose
formula: C16H24N2O15P2
kcf:
ATOM        35
            1   C1y C    35.3553   -7.7611
            2   N4y N    36.1449   -7.5025
            3   O2x O    34.7105   -7.2887
            4   C1x C    35.1105   -8.5714
            5   C8y C    36.7656   -8.0542
            6   C8x C    36.3174   -6.6921
            7   C1y C    34.0346   -7.7818
            8   C1y C    34.2829   -8.5714
            9   N4x N    37.5587   -7.7921
            10  O5x O    36.6036   -8.8611
            11  C8y C    37.1001   -6.4301
            12  C1b C    33.2484   -7.5266
            13  O1a O    33.7932   -9.2335
            14  C8y C    37.7277   -6.9818
            15  C1a C    37.2622   -5.6197
            16  O2b O    32.6346   -8.0783
            17  O5x O    38.5139   -6.7232
            18  P1b P    31.8105   -8.0783
            19  O2c O    30.9863   -8.0783
            20  O1c O    31.8070   -8.9025
            21  O3b O    31.8070   -7.2542
            22  P1b P    30.1587   -8.0783
            23  O2b O    29.3346   -8.0783
            24  O1c O    30.1553   -8.9025
            25  O3b O    30.1553   -7.2542
            26  C1y C    28.6346   -8.4818
            27  C1y C    28.6277   -9.2956
            28  O2x O    27.9346   -8.0749
            29  C1y C    27.9208   -9.6990
            30  O1a O    29.3415   -9.7128
            31  C1y C    27.2277   -8.4714
            32  C5x C    27.2208   -9.2852
            33  O1a O    27.9139  -10.5232
            34  C1a C    26.5311   -8.0680
            35  O5x O    26.5036   -9.6887
BOND        37
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Either
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Down
            30   28  31 1
            31   29  32 1
            32   29  33 1 #Down
            33   31  34 1 #Up
            34   32  35 2
            35    7   8 1
            36   11  14 1
            37   31  32 1


entry: C11927
name: --- - dTDP-4-oxo-2,6-dideoxy-L-mannose
formula: C16H24N2O14P2
kcf:
ATOM        34
            1   C1y C    49.2637  -14.2861
            2   N4y N    50.0533  -14.0275
            3   O2x O    48.6189  -13.8137
            4   C1x C    49.0189  -15.0964
            5   C8y C    50.6740  -14.5792
            6   C8x C    50.2258  -13.2171
            7   C1y C    47.9430  -14.3068
            8   C1y C    48.1913  -15.0964
            9   N4x N    51.4671  -14.3171
            10  O5x O    50.5120  -15.3861
            11  C8y C    51.0085  -12.9551
            12  C1b C    47.1568  -14.0516
            13  O1a O    47.7016  -15.7585
            14  C8y C    51.6361  -13.5068
            15  C1a C    51.1706  -12.1447
            16  O2b O    46.5430  -14.6033
            17  O5x O    52.4223  -13.2482
            18  P1b P    45.7189  -14.6033
            19  O2c O    44.8947  -14.6033
            20  O1c O    45.7154  -15.4275
            21  O3b O    45.7154  -13.7792
            22  P1b P    44.0671  -14.6033
            23  O2b O    43.2430  -14.6033
            24  O1c O    44.0637  -15.4275
            25  O3b O    44.0637  -13.7792
            26  C1y C    42.5430  -15.0068
            27  C1x C    42.5361  -15.8206
            28  O2x O    41.8430  -14.5999
            29  C1y C    41.8292  -16.2240
            30  C1y C    41.1361  -14.9964
            31  C5x C    41.1292  -15.8102
            32  O1a O    41.8223  -17.0482
            33  C1a C    40.4395  -14.5930
            34  O5x O    40.4120  -16.2137
BOND        36
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Either
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   29  32 1 #Down
            32   30  33 1 #Down
            33   31  34 2
            34    7   8 1
            35   11  14 1
            36   30  31 1


entry: C11928
name: --- - dTDP-4-oxo-2,6-dideoxy-D-allose
formula: C16H24N2O14P2
kcf:
ATOM        34
            1   C1y C    25.9803  -47.2152
            2   N4y N    26.7699  -46.9566
            3   O2x O    25.3355  -46.7428
            4   C1x C    25.7355  -48.0255
            5   C8y C    27.3906  -47.5083
            6   C8x C    26.9424  -46.1462
            7   C1y C    24.6596  -47.2359
            8   C1y C    24.9079  -48.0255
            9   N4x N    28.1837  -47.2462
            10  O5x O    27.2286  -48.3152
            11  C8y C    27.7251  -45.8842
            12  C1b C    23.8734  -46.9807
            13  O1a O    24.4182  -48.6876
            14  C8y C    28.3527  -46.4359
            15  C1a C    27.8872  -45.0738
            16  O2b O    23.2596  -47.5324
            17  O5x O    29.1389  -46.1773
            18  P1b P    22.4355  -47.5324
            19  O2c O    21.6113  -47.5324
            20  O1c O    22.4320  -48.3566
            21  O3b O    22.4320  -46.7083
            22  P1b P    20.7837  -47.5324
            23  O2b O    19.9596  -47.5324
            24  O1c O    20.7803  -48.3566
            25  O3b O    20.7803  -46.7083
            26  C1y C    19.2596  -47.9359
            27  C1x C    19.2527  -48.7497
            28  O2x O    18.5596  -47.5290
            29  C1y C    18.5458  -49.1531
            30  C1y C    17.8527  -47.9255
            31  C5x C    17.8458  -48.7393
            32  O1a O    18.5389  -49.9773
            33  C1a C    17.1561  -47.5221
            34  O5x O    17.1286  -49.1428
BOND        36
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Either
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   29  32 1 #Down
            32   30  33 1 #Up
            33   31  34 2
            34    7   8 1
            35   11  14 1
            36   30  31 1


entry: C11929
name: --- - Perillyl-CoA
formula: C31H48N7O17P3S
kcf:
ATOM        59
            1   N4y N     3.3373  -10.9408
            2   C1y C     3.0269  -12.2568
            3   C8y C     2.0103  -10.9408
            4   C8x C     3.3407  -10.1773
            5   O2x O     2.3938  -11.8043
            6   C1y C     2.7910  -12.9679
            7   C8y C     2.0103  -10.1773
            8   N5x N     1.3433  -11.3269
            9   N5x N     2.6773   -9.7904
            10  C1y C     1.7792  -12.2464
            11  C1y C     2.0172  -12.9679
            12  O1a O     3.2366  -13.5795
            13  C8y C     1.3433   -9.7973
            14  C8x C     0.6909  -10.9408
            15  C1b C     1.0709  -12.0215
            16  O2b O     1.6302  -13.5141
            17  N5x N     0.6909  -10.1773
            18  N1a N     1.3433   -9.0336
            19  O2b O     0.0350  -12.5161
            20  P1b P     0.8254  -13.5072
            21  P1b P    -1.1782  -12.5298
            22  O1c O     0.8389  -12.7893
            23  O1c O     0.0868  -13.5245
            24  O3b O     0.8185  -14.2707
            25  O2c O    -1.1782  -14.1328
            26  O1c O    -1.1713  -11.7629
            27  O3b O    -1.9342  -12.5161
            28  P1b P    -1.1748  -15.6721
            29  O2b O    -0.3836  -15.6549
            30  O1c O    -1.1851  -16.5709
            31  O3b O    -1.9307  -15.6583
            32  C1b C     0.2695  -15.2825
            33  C1d C     0.9295  -15.6549
            34  C1c C     1.5819  -15.2825
            35  C1a C     0.9192  -16.3363
            36  C1a C     0.9123  -14.8741
            37  C5a C     2.2462  -15.6549
            38  O1a O     1.5819  -14.5224
            39  N1b N     2.8944  -15.2825
            40  O5a O     2.2462  -16.4191
            41  C1b C     3.5511  -15.6549
            42  C1b C     4.2111  -15.2825
            43  C5a C     4.8636  -15.6549
            44  N1b N     5.5244  -15.2825
            45  O5a O     4.8636  -16.4191
            46  C1b C     6.1761  -15.6549
            47  C1b C     6.8369  -15.2791
            48  S2a S     7.4893  -15.6549
            49  C5a C     8.1375  -16.0292
            50  C2y C     8.1375  -16.7776
            51  O5a O     8.7857  -15.6550
            52  C1x C     7.4895  -17.1469
            53  C1x C     7.4894  -17.8954
            54  C1y C     8.1376  -18.2697
            55  C1x C     8.7858  -17.8955
            56  C2x C     8.7858  -17.1470
            57  C2c C     8.1375  -19.0181
            58  C2a C     7.4893  -19.3923
            59  C1a C     8.7857  -19.3924
BOND        62
            1    13  18 1
            2    15  19 1
            3    16  20 1
            4    19  21 1
            5    20  22 1
            6    20  23 1
            7    20  24 2
            8    21  25 1
            9    21  26 1
            10   21  27 2
            11   25  28 1
            12   28  29 1
            13   28  30 1
            14   28  31 2
            15   29  32 1
            16   32  33 1
            17   33  34 1
            18   33  35 1
            19   33  36 1
            20   34  37 1
            21   34  38 1
            22   37  39 1
            23   37  40 2
            24   39  41 1
            25   41  42 1
            26   42  43 1
            27   43  44 1
            28   43  45 2
            29   44  46 1
            30   46  47 1
            31   47  48 1
            32    7   9 1
            33   10  11 1
            34   14  17 1
            35    2   1 1 #Up
            36    1   3 1
            37    1   4 1
            38    2   5 1
            39    2   6 1
            40    3   7 2
            41   48  49 1
            42    3   8 1
            43   49  50 1
            44    4   9 2
            45   49  51 2
            46    5  10 1
            47    6  11 1
            48    6  12 1 #Down
            49    7  13 1
            50    8  14 2
            51   50  52 1
            52   52  53 1
            53   53  54 1
            54   54  55 1
            55   55  56 1
            56   56  50 2
            57   10  15 1 #Up
            58   54  57 1
            59   11  16 1 #Down
            60   57  58 2
            61   13  17 2
            62   57  59 1


entry: C11930
name: --- - dTDP 1-ester with (6R)-5,6-dihydro-4-hydroxy-6-methyl-5-oxo-2H-pyran
formula: C16H22N2O14P2
kcf:
ATOM        34
            1   C1y C    17.7220   -3.1986
            2   N4y N    18.8866   -2.8150
            3   O2x O    16.7647   -2.4970
            4   C1x C    17.3564   -4.3964
            5   C8y C    19.8073   -3.6333
            6   C8x C    19.1466   -1.6171
            7   C1y C    15.7680   -3.2276
            8   C1y C    16.1329   -4.3964
            9   N4x N    20.9796   -3.2462
            10  O5x O    19.5661   -4.8277
            11  C8y C    20.3043   -1.2259
            12  C1b C    14.6026   -2.8516
            13  O1a O    15.4099   -5.3793
            14  C8y C    21.2319   -2.0443
            15  C1a C    20.5414   -0.0280
            16  O2b O    13.6971   -3.6658
            17  O5x O    22.3931   -1.6607
            18  P1b P    12.4772   -3.6658
            19  O2c O    11.2572   -3.6658
            20  O1c O    12.4695   -4.8858
            21  O3b O    12.4695   -2.4500
            22  P1b P    10.0337   -3.6658
            23  O2b O     8.8138   -3.6658
            24  O1c O    10.0262   -4.8858
            25  O3b O    10.0262   -2.4500
            26  C1y C     7.7763   -4.2651
            27  C2x C     7.7652   -5.4664
            28  O2x O     6.7430   -3.6624
            29  C2y C     6.7208   -6.0656
            30  C1y C     5.6944   -4.2505
            31  C5x C     5.6875   -5.4560
            32  O1a O     6.7098   -7.2857
            33  C1a C     4.6645   -3.6513
            34  O5x O     4.6245   -6.0512
BOND        36
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Either
            26   26  27 1
            27   26  28 1
            28   27  29 2
            29   28  30 1
            30   29  31 1
            31   29  32 1
            32   30  33 1 #Up
            33   31  34 2
            34    7   8 1
            35   11  14 1
            36   30  31 1


entry: C11931
name: --- - dTDP 1-ester with (6S)-5,6-dihydro-4-hydroxy-6-methyl-5-oxo-2H-pyran
formula: C16H22N2O14P2
kcf:
ATOM        34
            1   C1y C    40.3845  -72.9527
            2   N4y N    41.7158  -72.5191
            3   O2x O    39.2980  -72.1595
            4   C1x C    39.9730  -74.3214
            5   C8y C    42.7615  -73.4500
            6   C8x C    42.0049  -71.1546
            7   C1y C    38.1596  -72.9901
            8   C1y C    38.5788  -74.3214
            9   N4x N    44.0962  -73.0087
            10  O5x O    42.4870  -74.8069
            11  C8y C    43.3251  -70.7134
            12  C1b C    36.8359  -72.5599
            13  O1a O    37.7557  -75.4376
            14  C8y C    44.3819  -71.6401
            15  C1a C    43.5956  -69.3447
            16  O2b O    35.8013  -73.4866
            17  O5x O    45.7056  -71.2065
            18  P1b P    34.4147  -73.4866
            19  O2c O    33.0238  -73.4866
            20  O1c O    34.4070  -74.8775
            21  O3b O    34.4070  -72.1000
            22  P1b P    31.6337  -73.4866
            23  O2b O    30.2430  -73.4866
            24  O1c O    31.6262  -74.8775
            25  O3b O    31.6262  -72.1000
            26  C1y C    29.0638  -74.1693
            27  C2x C    29.0527  -75.5414
            28  O2x O    27.8846  -73.4832
            29  C2y C    27.8625  -76.2198
            30  C1y C    26.6944  -74.1547
            31  C5x C    26.6833  -75.5227
            32  O1a O    27.8514  -77.6107
            33  C1a C    25.5228  -73.4721
            34  O5x O    25.4745  -76.2053
BOND        36
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Either
            26   26  27 1
            27   26  28 1
            28   27  29 2
            29   28  30 1
            30   29  31 1
            31   29  32 1
            32   30  33 1 #Down
            33   31  34 2
            34    7   8 1
            35   11  14 1
            36   30  31 1


entry: C11932
name: --- - dTDP 1-ester with 2,6-dideoxy-L-erythro-hexopyranos-3-ulose
formula: C16H24N2O14P2
kcf:
ATOM        34
            1   C1y C     8.1225  -10.0142
            2   N4y N     9.1082   -9.6901
            3   O2x O     7.3135   -9.4244
            4   C1x C     7.8149  -11.0278
            5   C8y C     9.8835  -10.3828
            6   C8x C     9.3243   -8.6795
            7   C1y C     6.4689  -10.0390
            8   C1y C     6.7791  -11.0278
            9   N4x N    10.8750  -10.0529
            10  O5x O     9.6815  -11.3907
            11  C8y C    10.3017   -8.3497
            12  C1b C     5.4858   -9.7205
            13  O1a O     6.1670  -11.8590
            14  C8y C    11.0854   -9.0393
            15  C1a C    10.5039   -7.3361
            16  O2b O     4.7217  -10.4101
            17  O5x O    12.0685   -8.7152
            18  P1b P     3.6885  -10.4101
            19  O2c O     2.6582  -10.4101
            20  O1c O     3.6858  -11.4435
            21  O3b O     3.6858   -9.3831
            22  P1b P     1.6254  -10.4101
            23  O2b O     0.5953  -10.4101
            24  O1c O     1.6198  -11.4435
            25  O3b O     1.6198   -9.3831
            26  C1y C    -0.2798  -10.9173
            27  C1x C    -0.2881  -11.9335
            28  O2x O    -1.1550  -10.4076
            29  C5x C    -1.1715  -12.4374
            30  C1y C    -2.0384  -10.9032
            31  C1y C    -2.0466  -11.9226
            32  O5x O    -1.1798  -13.4708
            33  C1a C    -2.9110  -10.3993
            34  O1a O    -2.9440  -12.4266
BOND        36
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   14  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Either
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   29  32 2
            32   30  33 1 #Down
            33   31  34 1 #Up
            34    7   8 1
            35   11  14 1
            36   30  31 1


entry: C11933
name: --- - dTDP-D-mycaminose
formula: C18H31N3O14P2
kcf:
ATOM        37
            1   C1y C     6.2303  -31.6069
            2   N4y N     7.0241  -31.3441
            3   O2x O     5.5814  -31.1345
            4   C1x C     5.9855  -32.4214
            5   C8y C     7.6490  -31.9000
            6   C8x C     7.1966  -30.5296
            7   C1y C     4.9055  -31.6318
            8   C1y C     5.1538  -32.4214
            9   N4x N     8.4462  -31.6421
            10  O5x O     7.4870  -32.7152
            11  C8y C     7.9835  -30.2717
            12  C1b C     4.1151  -31.3724
            13  O1a O     4.6641  -33.0918
            14  C8y C     8.6152  -30.8276
            15  C1a C     8.1497  -29.4572
            16  O2b O     3.4971  -31.9241
            17  O5x O     9.4056  -30.5648
            18  P1b P     2.6730  -31.9241
            19  O2c O     1.8405  -31.9241
            20  O1c O     2.6654  -32.7566
            21  O3b O     2.6654  -31.0958
            22  P1b P     1.0087  -31.9241
            23  O2b O     0.1846  -31.9241
            24  O1c O     1.0095  -32.7566
            25  O3b O     1.0095  -31.0958
            26  C1y C    -0.5237  -32.3318
            27  C1y C    -0.5306  -33.1539
            28  O2x O    -1.2279  -31.9249
            29  C1y C    -1.2417  -33.5531
            30  O1a O     0.1874  -33.5711
            31  C1y C    -1.9348  -32.3255
            32  C1y C    -1.9417  -33.1393
            33  N1c N    -1.2444  -34.3857
            34  C1a C    -2.6355  -31.9180
            35  O1a O    -2.6672  -33.5470
            36  C1a C    -1.9700  -34.7918
            37  C1a C    -0.5299  -34.8037
BOND        39
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     2   6 1
            5     3   7 1
            6     4   8 1
            7     5   9 1
            8     5  10 2
            9     6  11 2
            10    7  12 1 #Up
            11    8  13 1 #Down
            12    9  14 1
            13   11  15 1
            14   12  16 1
            15   14  17 2
            16   16  18 1
            17   18  19 1
            18   18  20 1
            19   18  21 2
            20   19  22 1
            21   22  23 1
            22   22  24 1
            23   22  25 2
            24   26  23 1 #Either
            25   26  27 1
            26   26  28 1
            27   27  29 1
            28   27  30 1 #Down
            29   28  31 1
            30   29  32 1
            31   29  33 1 #Up
            32   31  34 1 #Up
            33   32  35 1 #Down
            34    7   8 1
            35   11  14 1
            36   31  32 1
            37   33  36 1
            38    1   2 1 #Up
            39   33  37 1


entry: C11934
name: --- - 2-Hydroxy-4-isopropenylcyclohexane-1-carboxyl-CoA
formula: C31H50N7O18P3S
kcf:
ATOM        60
            1   N4y N     1.9498   -1.9075
            2   C1y C     1.6353   -3.2443
            3   C8y C     0.6062   -1.9075
            4   C8x C     1.9532   -1.1315
            5   O2x O     0.9938   -2.7835
            6   C1y C     1.3952   -3.9679
            7   C8y C     0.6062   -1.1315
            8   N5x N    -0.0733   -2.2977
            9   N5x N     1.2815   -0.7404
            10  C1y C     0.3709   -3.2339
            11  C1y C     0.6131   -3.9679
            12  O1a O     1.8491   -4.5878
            13  C8y C    -0.0733   -0.7473
            14  C8x C    -0.7341   -1.9075
            15  C1b C    -0.3499   -3.0048
            16  O2b O     0.2177   -4.5224
            17  N5x N    -0.7341   -1.1315
            18  N1a N    -0.0733    0.0289
            19  O2b O    -1.4025   -3.5078
            20  P1b P    -0.5996   -4.5155
            21  P1b P    -2.6323   -3.5215
            22  O1c O    -0.5861   -3.7851
            23  O1c O    -1.3507   -4.5328
            24  O3b O    -0.6065   -5.2874
            25  O2c O    -2.6323   -5.1495
            26  O1c O    -2.6254   -2.7421
            27  O3b O    -3.4008   -3.5078
            28  P1b P    -2.6289   -6.7138
            29  O2b O    -1.8252   -6.6924
            30  O1c O    -2.6392   -7.6251
            31  O3b O    -3.3973   -6.6958
            32  C1b C    -1.1638   -6.3158
            33  C1d C    -0.4913   -6.6924
            34  C1c C     0.1694   -6.3158
            35  C1a C    -0.5016   -7.3863
            36  C1a C    -0.5085   -5.9033
            37  C5a C     0.8421   -6.6924
            38  O1a O     0.1694   -5.5432
            39  N1b N     1.5028   -6.3158
            40  O5a O     0.8421   -7.4691
            41  C1b C     2.1678   -6.6924
            42  C1b C     2.8403   -6.3158
            43  C5a C     3.5011   -6.6924
            44  N1b N     4.1744   -6.3158
            45  O5a O     3.5011   -7.4691
            46  C1b C     4.8345   -6.6924
            47  C1b C     5.5036   -6.3124
            48  S2a S     6.1685   -6.6924
            49  C5a C     6.8250   -7.0750
            50  C1y C     6.8250   -7.8360
            51  O5a O     7.4857   -6.6925
            52  C1x C     6.1686   -8.2094
            53  C1x C     6.1686   -8.9704
            54  C1y C     6.8251   -9.3488
            55  C1x C     7.4858   -8.9705
            56  C1y C     7.4858   -8.2095
            57  C2c C     6.8250  -10.1098
            58  C2a C     6.1685  -10.4882
            59  C1a C     7.4857  -10.4882
            60  O1a O     8.1413   -7.8293
BOND        63
            1    15  19 1
            2    16  20 1
            3    19  21 1
            4    20  22 1
            5    20  23 1
            6    20  24 2
            7    21  25 1
            8    21  26 1
            9    21  27 2
            10   25  28 1
            11   28  29 1
            12   28  30 1
            13   28  31 2
            14   29  32 1
            15   32  33 1
            16   33  34 1
            17   33  35 1
            18   33  36 1
            19   34  37 1
            20   34  38 1
            21   37  39 1
            22   37  40 2
            23   39  41 1
            24   41  42 1
            25   42  43 1
            26   43  44 1
            27   43  45 2
            28   44  46 1
            29   46  47 1
            30   47  48 1
            31    7   9 1
            32   10  11 1
            33   14  17 1
            34    2   1 1 #Up
            35    1   3 1
            36    1   4 1
            37    2   5 1
            38    2   6 1
            39    3   7 2
            40   48  49 1
            41    3   8 1
            42   49  50 1
            43    4   9 2
            44   49  51 2
            45    5  10 1
            46    6  11 1
            47    6  12 1 #Down
            48    7  13 1
            49    8  14 2
            50   50  52 1
            51   52  53 1
            52   53  54 1
            53   54  55 1
            54   55  56 1
            55   56  50 1
            56   10  15 1 #Up
            57   54  57 1
            58   11  16 1 #Down
            59   57  58 2
            60   13  17 2
            61   57  59 1
            62   13  18 1
            63   56  60 1


entry: C11935
formula: C31H48N7O18P3S
name:
--- 
- 4-Isopropenyl-2-oxy-cyclohexanecarboxyl-CoA
- 4-Isopropenyl-2-ketocyclohexane-1-carboxyl-CoA

kcf:
ATOM        60
            1   N4y N     7.4665  -12.9950
            2   C1y C     7.1520  -14.3318
            3   C8y C     6.1229  -12.9950
            4   C8x C     7.4699  -12.2190
            5   O2x O     6.5105  -13.8710
            6   C1y C     6.9119  -15.0554
            7   C8y C     6.1229  -12.2190
            8   N5x N     5.4434  -13.3852
            9   N5x N     6.7982  -11.8279
            10  C1y C     5.8876  -14.3214
            11  C1y C     6.1298  -15.0554
            12  O1a O     7.3658  -15.6753
            13  C8y C     5.4434  -11.8348
            14  C8x C     4.7826  -12.9950
            15  C1b C     5.1668  -14.0923
            16  O2b O     5.7344  -15.6099
            17  N5x N     4.7826  -12.2190
            18  N1a N     5.4434  -11.0586
            19  O2b O     4.1142  -14.5953
            20  P1b P     4.9171  -15.6030
            21  P1b P     2.8844  -14.6090
            22  O1c O     4.9306  -14.8726
            23  O1c O     4.1660  -15.6203
            24  O3b O     4.9102  -16.3749
            25  O2c O     2.8844  -16.2370
            26  O1c O     2.8913  -13.8296
            27  O3b O     2.1159  -14.5953
            28  P1b P     2.8878  -17.8013
            29  O2b O     3.6915  -17.7799
            30  O1c O     2.8775  -18.7126
            31  O3b O     2.1194  -17.7833
            32  C1b C     4.3529  -17.4033
            33  C1d C     5.0254  -17.7799
            34  C1c C     5.6861  -17.4033
            35  C1a C     5.0151  -18.4738
            36  C1a C     5.0082  -16.9908
            37  C5a C     6.3588  -17.7799
            38  O1a O     5.6861  -16.6307
            39  N1b N     7.0195  -17.4033
            40  O5a O     6.3588  -18.5566
            41  C1b C     7.6845  -17.7799
            42  C1b C     8.3570  -17.4033
            43  C5a C     9.0178  -17.7799
            44  N1b N     9.6911  -17.4033
            45  O5a O     9.0178  -18.5566
            46  C1b C    10.3512  -17.7799
            47  C1b C    11.0203  -17.3999
            48  S2a S    11.6852  -17.7799
            49  C5a C    12.3417  -18.1625
            50  C1y C    12.3417  -18.9235
            51  O5a O    13.0024  -17.7800
            52  C1x C    11.6853  -19.2969
            53  C1x C    11.6853  -20.0579
            54  C1y C    12.3418  -20.4363
            55  C1x C    13.0025  -20.0580
            56  C5x C    13.0025  -19.2970
            57  C2c C    12.3417  -21.1973
            58  C2a C    11.6852  -21.5757
            59  C1a C    13.0024  -21.5757
            60  O5x O    13.6580  -18.9168
BOND        63
            1    15  19 1
            2    16  20 1
            3    19  21 1
            4    20  22 1
            5    20  23 1
            6    20  24 2
            7    21  25 1
            8    21  26 1
            9    21  27 2
            10   25  28 1
            11   28  29 1
            12   28  30 1
            13   28  31 2
            14   29  32 1
            15   32  33 1
            16   33  34 1
            17   33  35 1
            18   33  36 1
            19   34  37 1
            20   34  38 1
            21   37  39 1
            22   37  40 2
            23   39  41 1
            24   41  42 1
            25   42  43 1
            26   43  44 1
            27   43  45 2
            28   44  46 1
            29   46  47 1
            30   47  48 1
            31    7   9 1
            32   10  11 1
            33   14  17 1
            34    2   1 1 #Up
            35    1   3 1
            36    1   4 1
            37    2   5 1
            38    2   6 1
            39    3   7 2
            40   48  49 1
            41    3   8 1
            42   49  50 1
            43    4   9 2
            44   49  51 2
            45    5  10 1
            46    6  11 1
            47    6  12 1 #Down
            48    7  13 1
            49    8  14 2
            50   50  52 1
            51   52  53 1
            52   53  54 1
            53   54  55 1
            54   55  56 1
            55   56  50 1
            56   10  15 1 #Up
            57   54  57 1
            58   11  16 1 #Down
            59   57  58 2
            60   13  17 2
            61   57  59 1
            62   13  18 1
            63   56  60 2


entry: C11936
name: --- - 3-Isopropenylpimelyl-CoA
formula: C31H50N7O19P3S
kcf:
ATOM        61
            1   N4y N    15.1040  -12.1200
            2   C1y C    14.7894  -13.4568
            3   C8y C    13.7562  -12.1200
            4   C8x C    15.1074  -11.3440
            5   O2x O    14.1480  -12.9960
            6   C1y C    14.5494  -14.1804
            7   C8y C    13.7562  -11.3440
            8   N5x N    13.0808  -12.5102
            9   N5x N    14.4357  -10.9529
            10  C1y C    13.5251  -13.4464
            11  C1y C    13.7631  -14.1804
            12  O1a O    15.0033  -14.8003
            13  C8y C    13.0808  -10.9598
            14  C8x C    12.4201  -12.1200
            15  C1b C    12.8043  -13.2173
            16  O2b O    13.3719  -14.7349
            17  N5x N    12.4201  -11.3440
            18  N1a N    13.0808  -10.1836
            19  O2b O    11.7517  -13.7203
            20  P1b P    12.5546  -14.7280
            21  P1b P    10.5218  -13.7340
            22  O1c O    12.5681  -13.9976
            23  O1c O    11.8035  -14.7453
            24  O3b O    12.5477  -15.4999
            25  O2c O    10.5218  -15.3620
            26  O1c O    10.5287  -12.9546
            27  O3b O     9.7533  -13.7203
            28  P1b P    10.5252  -16.9263
            29  O2b O    11.3289  -16.9049
            30  O1c O    10.5149  -17.8376
            31  O3b O     9.7568  -16.9083
            32  C1b C    11.9904  -16.5283
            33  C1d C    12.6587  -16.9049
            34  C1c C    13.3236  -16.5283
            35  C1a C    12.6484  -17.5988
            36  C1a C    12.6415  -16.1158
            37  C5a C    13.9962  -16.9049
            38  O1a O    13.3236  -15.7557
            39  N1b N    14.6569  -16.5283
            40  O5a O    13.9962  -17.6816
            41  C1b C    15.3220  -16.9049
            42  C1b C    15.9945  -16.5283
            43  C5a C    16.6553  -16.9049
            44  N1b N    17.3244  -16.5283
            45  O5a O    16.6553  -17.6816
            46  C1b C    17.9886  -16.9049
            47  C1b C    18.6578  -16.5249
            48  S2a S    19.3227  -16.9049
            49  C5a C    19.9792  -17.2875
            50  C1b C    19.9791  -18.0485
            51  O5a O    20.6357  -16.9050
            52  C1b C    19.3228  -18.4219
            53  C1b C    19.3228  -19.1829
            54  C1c C    19.9793  -19.5613
            55  C1b C    20.6358  -19.1830
            56  C2c C    19.9792  -20.3223
            57  C2a C    19.3227  -20.7007
            58  C1a C    20.6357  -20.7007
            59  C6a C    21.2965  -19.5614
            60  O6a O    21.9530  -19.1830
            61  O6a O    21.2964  -20.3224
BOND        63
            1    16  20 1
            2    19  21 1
            3    20  22 1
            4    20  23 1
            5    20  24 2
            6    21  25 1
            7    21  26 1
            8    21  27 2
            9    25  28 1
            10   28  29 1
            11   28  30 1
            12   28  31 2
            13   29  32 1
            14   32  33 1
            15   33  34 1
            16   33  35 1
            17   33  36 1
            18   34  37 1
            19   34  38 1
            20   37  39 1
            21   37  40 2
            22   39  41 1
            23   41  42 1
            24   42  43 1
            25   43  44 1
            26   43  45 2
            27   44  46 1
            28   46  47 1
            29   47  48 1
            30    7   9 1
            31   10  11 1
            32   14  17 1
            33    2   1 1 #Up
            34    1   3 1
            35    1   4 1
            36    2   5 1
            37    2   6 1
            38    3   7 2
            39   48  49 1
            40    3   8 1
            41   49  50 1
            42    4   9 2
            43   49  51 2
            44    5  10 1
            45    6  11 1
            46    6  12 1 #Down
            47    7  13 1
            48   50  52 1
            49   52  53 1
            50   53  54 1
            51   54  55 1
            52    8  14 2
            53   54  56 1
            54   10  15 1 #Up
            55   56  57 2
            56   11  16 1 #Down
            57   56  58 1
            58   13  17 2
            59   55  59 1
            60   13  18 1
            61   59  60 2
            62   15  19 1
            63   59  61 1


entry: C11937
name: --- - (1S,4R)-1-Hydroxy-2-oxolimonene
formula: C10H16O2
kcf:
ATOM        12
            1   C1z C    12.0661   -9.1138
            2   C5x C    12.7764   -9.5276
            3   C1x C    11.3447   -9.5276
            4   C1a C    11.4753   -8.5327
            5   O1a O    12.6418   -8.5278
            6   C1x C    12.7764  -10.3559
            7   C1x C    11.3447  -10.3559
            8   C1y C    12.0661  -10.7739
            9   C2c C    12.0661  -11.6022
            10  C2a C    11.3482  -12.0160
            11  C1a C    12.7799  -12.0160
            12  O5x O    13.4959   -9.1165
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     6   8 1
            8     8   9 1 #Down
            9     9  10 2
            10    9  11 1
            11    7   8 1
            12    2  12 2


entry: C11938
name: --- - Myrtenol
formula: C10H16O
kcf:
ATOM        11
            1   C1y C     8.6174  -10.2281
            2   C1z C     8.6174  -11.0541
            3   C1x C     7.8970  -10.6415
            4   C2y C     7.9039   -9.8155
            5   C1y C     7.9039  -11.4675
            6   C1a C     9.4400  -11.0541
            7   C1a C     9.1949  -11.6386
            8   C1b C     7.8970   -8.9929
            9   C1x C     7.1931  -11.0541
            10  C2x C     7.1748  -10.2239
            11  O1a O     8.6080   -8.5745
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     4  10 2
            8     4   8 1
            9     5   9 1
            10    5   3 1
            11   10   9 1
            12    8  11 1


entry: C11939
name: --- - Myrtenal
formula: C10H14O
kcf:
ATOM        11
            1   C1y C     8.1132   -8.9781
            2   C1z C     8.1132   -9.8041
            3   C1x C     7.3928   -9.3915
            4   C2y C     7.3997   -8.5655
            5   C1y C     7.3997  -10.2175
            6   C1a C     8.9358   -9.8041
            7   C1a C     8.6907  -10.3886
            8   C4a C     7.3928   -7.7429
            9   C1x C     6.6889   -9.8041
            10  C2x C     6.6706   -8.9739
            11  O4a O     8.1038   -7.3245
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     4  10 2
            8     4   8 1
            9     5   9 1
            10    5   3 1
            11   10   9 1
            12    8  11 2


entry: C11940
name: --- - Myrtenic acid
formula: C10H14O2
kcf:
ATOM        12
            1   C1y C     8.2049  -10.9365
            2   C1z C     8.2049  -11.7625
            3   C1x C     7.4845  -11.3499
            4   C2y C     7.4914  -10.5239
            5   C1y C     7.4914  -12.1759
            6   C1a C     9.0275  -11.7625
            7   C1a C     8.7824  -12.3470
            8   C6a C     7.4845   -9.7013
            9   C1x C     6.7806  -11.7625
            10  C2x C     6.7623  -10.9323
            11  O6a O     8.1955   -9.2828
            12  O6a O     6.7666   -9.2948
BOND        13
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     2   6 1
            5     2   7 1
            6     4  10 2
            7     4   8 1
            8     5   9 1
            9     5   3 1
            10   10   9 1
            11    8  11 1
            12    1   2 1
            13    8  12 2


entry: C11941
name: --- - Pinocarveol
formula: C10H16O
kcf:
ATOM        11
            1   C1y C     8.6507   -9.3281
            2   C1z C     8.6507  -10.1541
            3   C1x C     7.9303   -9.7415
            4   C2y C     7.9372   -8.9155
            5   C1y C     7.9372  -10.5675
            6   C1a C     9.4733  -10.1541
            7   C1a C     9.2282  -10.7386
            8   C2a C     7.9303   -8.0929
            9   C1x C     7.2264  -10.1541
            10  C1y C     7.2081   -9.3239
            11  O1a O     6.4918   -8.9147
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     4  10 1
            8     4   8 2
            9     5   9 1
            10    5   3 1
            11   10   9 1
            12   10  11 1


entry: C11942
name: --- - trans-2-Methyl-5-isopropylhexa-2,5-dienal
formula: C10H16O
kcf:
ATOM        11
            1   C2b C    15.5959  -13.7750
            2   C1b C    15.5959  -14.6042
            3   C2c C    16.3162  -15.0167
            4   C2a C    17.0324  -14.6042
            5   C1a C    17.0324  -13.7750
            6   C2c C    16.3162  -13.3584
            7   C4a C    16.3083  -12.5292
            8   C1c C    16.3083  -15.8459
            9   C1a C    15.5875  -16.2583
            10  C1a C    17.0250  -16.2625
            11  O4a O    17.0230  -12.1099
BOND        10
            1     6   1 2
            2     6   7 1
            3     1   2 1
            4     2   3 1
            5     3   8 1
            6     3   4 2
            7     8   9 1
            8     5   6 1
            9     8  10 1
            10    7  11 2


entry: C11943
name: --- - trans-2-Methyl-5-isopropylhexa-2,5-dienoic acid
formula: C10H16O2
kcf:
ATOM        12
            1   C2c C     4.9416  -11.1500
            2   C1a C     5.6583  -11.5625
            3   C2b C     4.2208  -11.5583
            4   C1b C     4.2166  -12.3875
            5   C2c C     4.9333  -12.8041
            6   C2a C     5.6500  -12.3833
            7   C1c C     4.9291  -13.6333
            8   C1a C     4.2083  -14.0416
            9   C1a C     5.6458  -14.0458
            10  C6a C     4.9333  -10.3250
            11  O6a O     4.2167   -9.9125
            12  O6a O     5.6458   -9.9083
BOND        11
            1     5   7 1
            2     7   8 1
            3     3   4 1
            4     7   9 1
            5     1   2 1
            6     4   5 1
            7     1  10 1
            8     5   6 2
            9    10  11 1
            10    1   3 2
            11   10  12 2


entry: C11944
name: --- - cis-2-Methyl-5-isopropylhexa-2,5-dienoic acid
formula: C10H16O2
kcf:
ATOM        12
            1   C2c C    10.3167   -8.7875
            2   C1c C    10.3125   -9.6166
            3   C1a C     9.6041  -10.0875
            4   C1a C    10.9875  -10.0042
            5   C2a C    11.0334   -8.3709
            6   C1b C     9.5958   -8.3750
            7   C2b C     8.8791   -8.7834
            8   C2c C     8.1584   -8.3709
            9   C1a C     7.4375   -8.7792
            10  C6a C     8.1542   -7.5417
            11  O6a O     7.4333   -7.1250
            12  O6a O     8.8708   -7.1208
BOND        11
            1     1   2 1
            2     6   7 1
            3     2   4 1
            4     7   8 2
            5     8   9 1
            6     1   5 2
            7     8  10 1
            8     2   3 1
            9    10  11 2
            10    1   6 1
            11   10  12 1


entry: C11945
name: --- - trans-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA
formula: C31H50N7O17P3S
kcf:
ATOM        59
            1   C2c C    10.7708   -5.8625
            2   C2b C    10.1264   -6.2297
            3   C1b C    10.1223   -6.9714
            4   C2c C    10.7625   -7.3458
            5   C2a C    11.4069   -6.9786
            6   C1a C    11.4111   -6.2369
            7   C1c C    10.7542   -8.0833
            8   C1a C    10.1125   -8.4500
            9   C1a C    11.3917   -8.4500
            10  C5a C    10.7708   -5.1167
            11  O5a O    11.4190   -4.7425
            12  S2a S    10.1958   -4.6917
            13  N4y N     6.0873   -0.0199
            14  C1y C     5.7769   -1.3234
            15  C8y C     4.7769   -0.0199
            16  C8x C     6.0907    0.7352
            17  O2x O     5.1563   -0.8751
            18  C1y C     5.5494   -2.0303
            19  C8y C     4.7769    0.7352
            20  N5x N     4.1183   -0.4061
            21  N5x N     5.4356    1.1180
            22  C1y C     4.5459   -1.3130
            23  C1y C     4.7838   -2.0303
            24  O1a O     5.9907   -2.6337
            25  C8y C     4.1183    1.1111
            26  C8x C     3.4700   -0.0199
            27  C1b C     3.8459   -1.0923
            28  O2b O     4.4011   -2.5682
            29  N5x N     3.4700    0.7352
            30  N1a N     4.1183    1.8622
            31  O2b O     2.8183   -1.5786
            32  P1b P     3.6045   -2.5613
            33  P1b P     1.6218   -1.5923
            34  O1c O     3.6597   -1.8475
            35  O1c O     2.8701   -2.5786
            36  O3b O     3.5976   -3.3165
            37  O2c O     1.6218   -3.1786
            38  O1c O     1.6287   -0.8337
            39  O3b O     0.8700   -1.5786
            40  P1b P     1.6252   -4.7096
            41  O2b O     2.4080   -4.6924
            42  O1c O     1.6149   -5.5958
            43  O3b O     0.8735   -4.6958
            44  C1b C     3.0528   -4.3199
            45  C1d C     3.7045   -4.6924
            46  C1c C     4.3528   -4.3199
            47  C1a C     3.6942   -5.3613
            48  C1a C     3.6873   -3.9199
            49  C5a C     5.0045   -4.6924
            50  O1a O     4.3528   -3.5682
            51  N1b N     5.6528   -4.3199
            52  O5a O     5.0045   -5.4441
            53  C1b C     6.3011   -4.6924
            54  C1b C     6.9528   -4.3199
            55  C5a C     7.6011   -4.6924
            56  N1b N     8.2494   -4.3199
            57  O5a O     7.6011   -5.4441
            58  C1b C     8.9011   -4.6924
            59  C1b C     9.5494   -4.3165
BOND        61
            1     2   3 1
            2     3   4 1
            3     4   5 2
            4     6   1 1
            5     4   7 1
            6     7   8 1
            7     7   9 1
            8     1   2 2
            9    12  10 1
            10   10   1 1
            11   10  11 2
            12   18  24 1 #Down
            13   19  25 1
            14   20  26 2
            15   22  27 1 #Up
            16   23  28 1 #Down
            17   25  29 2
            18   25  30 1
            19   27  31 1
            20   28  32 1
            21   31  33 1
            22   32  34 1
            23   32  35 1
            24   32  36 2
            25   33  37 1
            26   33  38 1
            27   33  39 2
            28   37  40 1
            29   40  41 1
            30   40  42 1
            31   40  43 2
            32   41  44 1
            33   44  45 1
            34   45  46 1
            35   45  47 1
            36   45  48 1
            37   46  49 1
            38   46  50 1
            39   49  51 1
            40   49  52 2
            41   51  53 1
            42   53  54 1
            43   54  55 1
            44   55  56 1
            45   55  57 2
            46   56  58 1
            47   58  59 1
            48   59  12 1
            49   19  21 1
            50   22  23 1
            51   26  29 1
            52   14  13 1 #Up
            53   13  15 1
            54   13  16 1
            55   14  17 1
            56   14  18 1
            57   15  19 2
            58   15  20 1
            59   16  21 2
            60   17  22 1
            61   18  23 1


entry: C11946
name: --- - cis-2-Methyl-5-isopropylhexa-2,5-dienoyl-CoA
formula: C31H50N7O17P3S
kcf:
ATOM        59
            1   C1b C    16.8951   -7.5738
            2   C2b C    16.2351   -7.9467
            3   C2c C    17.5475   -7.9609
            4   C2c C    15.5826   -7.5596
            5   C1c C    17.5394   -8.7174
            6   C2a C    18.2082   -7.5879
            7   C5a C    15.5908   -6.7996
            8   C1a C    14.9262   -7.9326
            9   C1a C    16.8788   -9.0862
            10  C1a C    18.1877   -9.1003
            11  O5a O    16.2533   -6.4252
            12  S2a S    14.9352   -6.4132
            13  N4y N    10.7373   -1.6491
            14  C1y C    10.4269   -2.9818
            15  C8y C     9.3978   -1.6491
            16  C8x C    10.7407   -0.8815
            17  O2x O     9.7855   -2.5251
            18  C1y C    10.1869   -3.6971
            19  C8y C     9.3978   -0.8815
            20  N5x N     8.7267   -2.0394
            21  N5x N    10.0732   -0.4904
            22  C1y C     9.1667   -2.9714
            23  C1y C     9.4047   -3.6971
            24  O1a O    10.6366   -4.3170
            25  C8y C     8.7267   -0.4973
            26  C8x C     8.0659   -1.6491
            27  C1b C     8.4501   -2.7423
            28  O2b O     9.0136   -4.2516
            29  N5x N     8.0659   -0.8815
            30  N1a N     8.7267    0.2747
            31  O2b O     7.4017   -3.2411
            32  P1b P     8.2004   -4.2447
            33  P1b P     6.1760   -3.2548
            34  O1c O     8.2139   -3.5184
            35  O1c O     7.4535   -4.2620
            36  O3b O     8.1935   -5.0165
            37  O2c O     6.1760   -4.8745
            38  O1c O     6.1829   -2.4796
            39  O3b O     5.4117   -3.2411
            40  P1b P     6.1794   -6.4304
            41  O2b O     6.9789   -6.4132
            42  O1c O     6.1691   -7.3376
            43  O3b O     5.4152   -6.4166
            44  C1b C     7.6404   -6.0367
            45  C1d C     8.3087   -6.4132
            46  C1c C     8.9653   -6.0367
            47  C1a C     8.2942   -7.1030
            48  C1a C     8.2873   -5.6241
            49  C5a C     9.6379   -6.4132
            50  O1a O     8.9653   -5.2682
            51  N1b N    10.2903   -6.0367
            52  O5a O     9.6379   -7.1858
            53  C1b C    10.9553   -6.4132
            54  C1b C    11.6236   -6.0367
            55  C5a C    12.2803   -6.4132
            56  N1b N    12.9494   -6.0367
            57  O5a O    12.2803   -7.1858
            58  C1b C    13.6053   -6.4132
            59  C1b C    14.2744   -6.0333
BOND        61
            1     7  12 1
            2     1   3 1
            3     2   4 2
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1
            10    7  11 2
            11    1   2 1
            12   15  20 1
            13   16  21 2
            14   17  22 1
            15   18  23 1
            16   18  24 1 #Down
            17   19  25 1
            18   20  26 2
            19   22  27 1 #Up
            20   23  28 1 #Down
            21   25  29 2
            22   25  30 1
            23   27  31 1
            24   28  32 1
            25   31  33 1
            26   32  34 1
            27   32  35 1
            28   32  36 2
            29   33  37 1
            30   33  38 1
            31   33  39 2
            32   37  40 1
            33   40  41 1
            34   40  42 1
            35   40  43 2
            36   41  44 1
            37   44  45 1
            38   45  46 1
            39   45  47 1
            40   45  48 1
            41   46  49 1
            42   46  50 1
            43   49  51 1
            44   49  52 2
            45   51  53 1
            46   53  54 1
            47   54  55 1
            48   55  56 1
            49   55  57 2
            50   56  58 1
            51   58  59 1
            52   59  12 1
            53   19  21 1
            54   22  23 1
            55   26  29 1
            56   14  13 1 #Up
            57   13  15 1
            58   13  16 1
            59   14  17 1
            60   14  18 1
            61   15  19 2


entry: C11947
name: --- - 3-Hydroxy-2,6-dimethyl-5-methylene-heptanoyl-CoA
formula: C31H52N7O18P3S
kcf:
ATOM        60
            1   C1c C    12.4666   -7.1958
            2   C1c C    11.8056   -7.5714
            3   C1b C    11.8015   -8.3339
            4   C2c C    12.4583   -8.7166
            5   C2a C    13.1194   -8.3411
            6   C1a C    13.1236   -7.5827
            7   C1c C    12.4500   -9.4750
            8   C1a C    11.7917   -9.8500
            9   C1a C    13.1042   -9.8500
            10  C5a C    12.4666   -6.4334
            11  O5a O    13.1315   -6.0467
            12  S2a S    11.8750   -5.9959
            13  N4y N     7.6623   -1.2032
            14  C1y C     7.3436   -2.5401
            15  C8y C     6.3186   -1.2032
            16  C8x C     7.6657   -0.4273
            17  O2x O     6.7063   -2.0793
            18  C1y C     7.1077   -3.2636
            19  C8y C     6.3186   -0.4273
            20  N5x N     5.6391   -1.5978
            21  N5x N     6.9939   -0.0362
            22  C1y C     6.0792   -2.5297
            23  C1y C     6.3255   -3.2636
            24  O1a O     7.5615   -3.8837
            25  C8y C     5.6391   -0.0431
            26  C8x C     4.9742   -1.2032
            27  C1b C     5.3626   -2.3048
            28  O2b O     5.9303   -3.8182
            29  N5x N     4.9742   -0.4273
            30  N1a N     5.6391    0.7289
            31  O2b O     4.3058   -2.8036
            32  P1b P     5.1128   -3.8113
            33  P1b P     3.0801   -2.8173
            34  O1c O     5.1722   -3.0767
            35  O1c O     4.3618   -3.8286
            36  O3b O     5.1059   -4.5832
            37  O2c O     3.0801   -4.4453
            38  O1c O     3.0870   -2.0379
            39  O3b O     2.3075   -2.8036
            40  P1b P     3.0835   -6.0138
            41  O2b O     3.8872   -5.9966
            42  O1c O     3.0732   -6.9250
            43  O3b O     2.3110   -6.0000
            44  C1b C     4.5486   -5.6157
            45  C1d C     5.2170   -5.9966
            46  C1c C     5.8820   -5.6157
            47  C1a C     5.2067   -6.6821
            48  C1a C     5.1998   -5.2032
            49  C5a C     6.5503   -5.9966
            50  O1a O     5.8820   -4.8432
            51  N1b N     7.2153   -5.6157
            52  O5a O     6.5503   -6.7691
            53  C1b C     7.8803   -5.9966
            54  C1b C     8.5486   -5.6157
            55  C5a C     9.2136   -5.9966
            56  N1b N     9.8786   -5.6157
            57  O5a O     9.2136   -6.7691
            58  C1b C    10.5469   -5.9966
            59  C1b C    11.2119   -5.6123
            60  O1a O    11.1486   -7.1886
BOND        62
            1     2   3 1
            2     3   4 1
            3     4   5 2
            4     1   6 1 #Either
            5     4   7 1
            6     7   8 1
            7     7   9 1
            8     1   2 1
            9    12  10 1
            10   10   1 1
            11   10  11 2
            12   18  24 1 #Down
            13   19  25 1
            14   20  26 2
            15   22  27 1 #Up
            16   23  28 1 #Down
            17   25  29 2
            18   25  30 1
            19   27  31 1
            20   28  32 1
            21   31  33 1
            22   32  34 1
            23   32  35 1
            24   32  36 2
            25   33  37 1
            26   33  38 1
            27   33  39 2
            28   37  40 1
            29   40  41 1
            30   40  42 1
            31   40  43 2
            32   41  44 1
            33   44  45 1
            34   45  46 1
            35   45  47 1
            36   45  48 1
            37   46  49 1
            38   46  50 1
            39   49  51 1
            40   49  52 2
            41   51  53 1
            42   53  54 1
            43   54  55 1
            44   55  56 1
            45   55  57 2
            46   56  58 1
            47   58  59 1
            48   59  12 1
            49   19  21 1
            50   22  23 1
            51   26  29 1
            52   14  13 1 #Up
            53   13  15 1
            54   13  16 1
            55   14  17 1
            56   14  18 1
            57   15  19 2
            58   15  20 1
            59   16  21 2
            60   17  22 1
            61   18  23 1
            62    2  60 1 #Either


entry: C11948
name: --- - 2,6-Dimethyl-5-methylene-3-oxo-heptanoyl-CoA
formula: C31H50N7O18P3S
kcf:
ATOM        60
            1   S2a S    11.8625   -8.4917
            2   N4y N     7.6706   -3.7241
            3   C1y C     7.3519   -5.0526
            4   C8y C     6.3311   -3.7241
            5   C8x C     7.6740   -2.9523
            6   O2x O     6.7188   -4.5959
            7   C1y C     7.1202   -5.7720
            8   C8y C     6.3311   -2.9523
            9   N5x N     5.6600   -4.1144
            10  N5x N     7.0023   -2.5612
            11  C1y C     6.0959   -5.0422
            12  C1y C     6.3380   -5.7720
            13  O1a O     7.5699   -6.3879
            14  C8y C     5.6600   -2.5681
            15  C8x C     4.9992   -3.7241
            16  C1b C     5.3834   -4.8173
            17  O2b O     5.9469   -6.3224
            18  N5x N     4.9992   -2.9523
            19  N1a N     5.6600   -1.8003
            20  O2b O     4.3308   -5.3119
            21  P1b P     5.1337   -6.3155
            22  P1b P     3.1135   -5.3256
            23  O1c O     5.1930   -5.5892
            24  O1c O     4.3868   -6.3328
            25  O3b O     5.1268   -7.0873
            26  O2c O     3.1135   -6.9453
            27  O1c O     3.1204   -4.5545
            28  O3b O     2.3450   -5.3119
            29  P1b P     3.1169   -8.5096
            30  O2b O     3.9122   -8.4924
            31  O1c O     3.1024   -9.4125
            32  O3b O     2.3485   -8.4958
            33  C1b C     4.5736   -8.1116
            34  C1d C     5.2378   -8.4924
            35  C1c C     5.8986   -8.1116
            36  C1a C     5.2275   -9.1738
            37  C1a C     5.2206   -7.7032
            38  C5a C     6.5628   -8.4924
            39  O1a O     5.8986   -7.3432
            40  N1b N     7.2236   -8.1116
            41  O5a O     6.5628   -9.2566
            42  C1b C     7.8886   -8.4924
            43  C1b C     8.5528   -8.1116
            44  C5a C     9.2136   -8.4924
            45  N1b N     9.8744   -8.1116
            46  O5a O     9.2136   -9.2566
            47  C1b C    10.5428   -8.4924
            48  C1b C    11.2036   -8.1082
            49  C5a C    12.5125   -8.1125
            50  C1c C    13.1708   -8.4917
            51  C5a C    13.8250   -8.1125
            52  C1b C    14.4875   -8.4917
            53  C2c C    15.1417   -8.1125
            54  C1c C    15.8000   -8.4917
            55  O5a O    12.5104   -7.3511
            56  C1a C    13.1719   -9.2453
            57  O5a O    13.8240   -7.3511
            58  C2a C    15.1406   -7.3511
            59  C1a C    15.8018   -9.2489
            60  C1a C    16.4566   -8.1094
BOND        62
            1    21  24 1
            2    21  25 2
            3    22  26 1
            4    22  27 1
            5    22  28 2
            6    26  29 1
            7    29  30 1
            8    29  31 1
            9    29  32 2
            10   30  33 1
            11   33  34 1
            12   34  35 1
            13   34  36 1
            14   34  37 1
            15   35  38 1
            16   35  39 1
            17   38  40 1
            18   38  41 2
            19   40  42 1
            20   42  43 1
            21   43  44 1
            22   44  45 1
            23   44  46 2
            24   45  47 1
            25   47  48 1
            26   48   1 1
            27    8  10 1
            28   11  12 1
            29   15  18 1
            30    3   2 1 #Up
            31    2   4 1
            32    2   5 1
            33    3   6 1
            34    3   7 1
            35    4   8 2
            36    4   9 1
            37    5  10 2
            38    6  11 1
            39    7  12 1
            40    1  49 1
            41    7  13 1 #Down
            42   49  50 1
            43    8  14 1
            44   50  51 1
            45    9  15 2
            46   51  52 1
            47   11  16 1 #Up
            48   52  53 1
            49   12  17 1 #Down
            50   53  54 1
            51   14  18 2
            52   49  55 2
            53   14  19 1
            54   50  56 1 #Either
            55   16  20 1
            56   51  57 2
            57   17  21 1
            58   53  58 2
            59   20  22 1
            60   54  59 1
            61   21  23 1
            62   54  60 1


entry: C11949
name: --- - 3-Isopropylbut-3-enoyl-CoA
formula: C28H46N7O17P3S
kcf:
ATOM        56
            1   S2a S     6.4750   -8.0959
            2   N4y N     2.3040   -3.3532
            3   C1y C     1.9894   -4.6776
            4   C8y C     0.9727   -3.3532
            5   C8x C     2.3074   -2.5856
            6   O2x O     1.3605   -4.2209
            7   C1y C     1.7577   -5.3928
            8   C8y C     0.9727   -2.5856
            9   N5x N     0.3058   -3.7436
            10  N5x N     1.6439   -2.1987
            11  C1y C     0.7376   -4.6672
            12  C1y C     0.9796   -5.3928
            13  O1a O     2.2074   -6.0087
            14  C8y C     0.3058   -2.2056
            15  C8x C    -0.3550   -3.3532
            16  C1b C     0.0292   -4.4423
            17  O2b O     0.5928   -5.9390
            18  N5x N    -0.3550   -2.5856
            19  N1a N     0.3058   -1.4420
            20  O2b O    -1.0150   -4.9369
            21  P1b P    -0.2163   -5.9321
            22  P1b P    -2.2282   -4.9506
            23  O1c O    -0.1611   -5.2100
            24  O1c O    -0.9632   -5.9494
            25  O3b O    -0.2232   -6.6998
            26  O2c O    -2.2282   -6.5619
            27  O1c O    -2.2213   -4.1795
            28  O3b O    -2.9925   -4.9369
            29  P1b P    -2.2248   -8.1138
            30  O2b O    -1.4295   -8.0966
            31  O1c O    -2.2351   -9.0166
            32  O3b O    -2.9890   -8.1000
            33  C1b C    -0.7764   -7.7199
            34  C1d C    -0.1163   -8.0966
            35  C1c C     0.5445   -7.7199
            36  C1a C    -0.1266   -8.7780
            37  C1a C    -0.1335   -7.3116
            38  C5a C     1.2045   -8.0966
            39  O1a O     0.5445   -6.9557
            40  N1b N     1.8653   -7.7199
            41  O5a O     1.2045   -8.8608
            42  C1b C     2.5219   -8.0966
            43  C1b C     3.1820   -7.7199
            44  C5a C     3.8428   -8.0966
            45  N1b N     4.4994   -7.7199
            46  O5a O     3.8428   -8.8608
            47  C1b C     5.1636   -8.0966
            48  C1b C     5.8202   -7.7165
            49  C5a C     7.1250   -7.7208
            50  C1b C     7.7792   -8.0958
            51  C2c C     8.4292   -7.7208
            52  C1c C     9.0875   -8.0958
            53  C1a C     9.7375   -7.7208
            54  O5a O     7.1229   -6.9636
            55  C2a C     8.4281   -6.9672
            56  C1a C     9.0885   -8.8531
BOND        58
            1    16  20 1
            2    17  21 1
            3    20  22 1
            4    21  23 1
            5    21  24 1
            6    21  25 2
            7    22  26 1
            8    22  27 1
            9    22  28 2
            10   26  29 1
            11   29  30 1
            12   29  31 1
            13   29  32 2
            14   30  33 1
            15   33  34 1
            16   34  35 1
            17   34  36 1
            18   34  37 1
            19   35  38 1
            20   35  39 1
            21   38  40 1
            22   38  41 2
            23   40  42 1
            24   42  43 1
            25   43  44 1
            26   44  45 1
            27   44  46 2
            28   45  47 1
            29   47  48 1
            30   48   1 1
            31    8  10 1
            32   11  12 1
            33   15  18 1
            34    3   2 1 #Up
            35    2   4 1
            36    2   5 1
            37    3   6 1
            38    3   7 1
            39    4   8 2
            40    4   9 1
            41    5  10 2
            42    6  11 1
            43    7  12 1
            44    1  49 1
            45    7  13 1 #Down
            46   49  50 1
            47    8  14 1
            48   50  51 1
            49    9  15 2
            50   51  52 1
            51   11  16 1 #Up
            52   52  53 1
            53   12  17 1 #Down
            54   49  54 2
            55   14  18 2
            56   51  55 2
            57   14  19 1
            58   52  56 1


entry: C11950
name: --- - 3-Isopropylbut-3-enoic acid
formula: C7H12O2
kcf:
ATOM        9
            1   O6a O     5.8333   -9.9917
            2   C6a C     6.5500   -9.5792
            3   C1b C     7.2667   -9.9917
            4   C2c C     7.9833   -9.5792
            5   C1c C     8.7083   -9.9917
            6   C1a C     9.4208   -9.5792
            7   O6a O     6.5479   -8.7469
            8   C2a C     7.9823   -8.7506
            9   C1a C     8.7094  -10.8239
BOND        8
            1     4   5 1
            2     2   3 1
            3     5   6 1
            4     1   2 1
            5     2   7 2
            6     3   4 1
            7     4   8 2
            8     5   9 1


entry: C11951
name: --- - (+)-cis-Isopulegone
formula: C10H16O
kcf:
ATOM        11
            1   C1x C     4.1916  -11.3875
            2   C1x C     4.1916  -12.2125
            3   C1y C     4.9078  -12.6250
            4   C5x C     5.6198  -12.2125
            5   C1x C     5.6198  -11.3875
            6   C1y C     4.9078  -10.9750
            7   C1a C     4.9000  -10.1500
            8   C2c C     4.9000  -13.4500
            9   C2a C     4.2750  -13.9292
            10  C1a C     5.6958  -13.8875
            11  O5x O     6.3291  -12.6250
BOND        11
            1     5   6 1
            2     6   1 1
            3     6   7 1 #Up
            4     1   2 1
            5     3   8 1 #Up
            6     2   3 1
            7     8   9 2
            8     3   4 1
            9     8  10 1
            10    4   5 1
            11    4  11 2


entry: C11952
name: --- - (+)-Isomenthone
formula: C10H18O
kcf:
ATOM        11
            1   C1x C     8.6375   -6.5458
            2   C1x C     8.6375   -7.3750
            3   C1y C     9.3579   -7.7917
            4   C5x C    10.0740   -7.3750
            5   C1x C    10.0740   -6.5458
            6   C1y C     9.3579   -6.1333
            7   C1a C     9.3500   -5.3042
            8   C1c C     9.3500   -8.6208
            9   C1a C    10.0667   -9.0333
            10  C1a C     8.6292   -9.0292
            11  O5x O    10.7892   -7.7863
BOND        11
            1     6   1 1
            2     6   7 1 #Up
            3     1   2 1
            4     2   3 1
            5     3   4 1
            6     3   8 1 #Up
            7     4   5 1
            8     8   9 1
            9     5   6 1
            10    8  10 1
            11    4  11 2


entry: C11953
name: --- - 6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''2b'' aglycone
formula: C33H48O8
kcf:
ATOM        41
            1   C1z C    20.1333   -5.6583
            2   O2x O    20.5875   -5.9208
            3   C1y C    21.0419   -5.6588
            4   C1y C    21.0422   -5.1342
            5   C1y C    20.5880   -4.8717
            6   C1x C    20.1336   -5.1338
            7   C1x C    18.7620   -5.3958
            8   C2x C    18.3042   -5.6583
            9   C2y C    17.8459   -5.3938
            10  C1y C    17.3876   -5.6583
            11  C1y C    17.3876   -6.1875
            12  C1y C    19.2199   -5.6583
            13  C1x C    20.1341   -6.1914
            14  O2x O    19.6793   -5.3957
            15  C1y C    19.6747   -6.4540
            16  C1x C    19.2205   -6.1884
            17  O7x O    19.6718   -6.9803
            18  C2x C    17.8471   -6.4513
            19  C2x C    17.8471   -6.9790
            20  C2x C    18.3034   -7.2400
            21  C2y C    18.3005   -7.7668
            22  C7x C    19.2159   -7.2450
            23  C1y C    19.2130   -7.7718
            24  C1z C    18.7571   -8.0308
            25  C1x C    18.7534   -8.5551
            26  C5x C    19.2056   -8.8205
            27  C2y C    19.6615   -8.5615
            28  C2x C    19.6652   -8.0372
            29  C1a C    17.8459   -4.8646
            30  O1a O    16.9294   -5.3938
            31  C1a C    16.9297   -6.4526
            32  C1a C    17.8414   -8.0300
            33  O1a O    18.7500   -7.5000
            34  O5x O    19.2019   -9.3496
            35  C1a C    20.1180   -8.8293
            36  O7x O    18.7580   -6.9797
            37  C1a C    21.5006   -4.8698
            38  C1c C    21.5001   -5.9236
            39  C1a C    21.4998   -6.4527
            40  C1a C    21.9585   -5.6592
            41  O1a O    20.5882   -4.3425
BOND        44
            1    19  20 1
            2     4   5 1
            3     8   9 2
            4     9  10 1
            5    20  21 2
            6    21  24 1
            7    23  22 1 #Down
            8    10  11 1
            9    11  18 1
            10    5   6 1
            11    1   6 1 #Up
            12   12  16 1
            13   23  24 1
            14   24  25 1
            15   25  26 1
            16   26  27 1
            17   27  28 2
            18   28  23 1
            19   15  13 1
            20    9  29 1
            21   13   1 1
            22   10  30 1 #Down
            23    1  14 1
            24   11  31 1 #Down
            25   14  12 1
            26   21  32 1
            27   12   7 1 #Up
            28   24  33 1 #Down
            29    7   8 1
            30   26  34 2
            31    1   2 1 #Down
            32   27  35 1
            33   15  16 1
            34   22  36 2
            35   22  17 1
            36    4  37 1 #Down
            37   15  17 1 #Up
            38    3  38 1 #Up
            39    2   3 1
            40   38  39 1
            41    3   4 1
            42   38  40 1
            43   18  19 2
            44    5  41 1 #Down


entry: C11954
name: --- - 5-Oxoavermectin ''2b'' aglycone
formula: C33H46O9
kcf:
ATOM        42
            1   C1z C    20.1333  -13.5125
            2   O2x O    20.5875  -13.7750
            3   C1y C    21.0419  -13.5129
            4   C1y C    21.0422  -12.9884
            5   C1y C    20.5880  -12.7259
            6   C1x C    20.1336  -12.9879
            7   C1x C    18.7620  -13.2500
            8   C2x C    18.3042  -13.5125
            9   C2y C    17.8459  -13.2479
            10  C1y C    17.3876  -13.5125
            11  C1y C    17.3876  -14.0417
            12  C1y C    19.2199  -13.5125
            13  C1x C    20.1341  -14.0456
            14  O2x O    19.6793  -13.2499
            15  C1y C    19.6747  -14.3082
            16  C1x C    19.2205  -14.0426
            17  O7x O    19.6718  -14.8344
            18  C2x C    17.8471  -14.3055
            19  C2x C    17.8471  -14.8332
            20  C2x C    18.3034  -15.0941
            21  C2y C    18.3005  -15.6210
            22  C7x C    19.2159  -15.0992
            23  C1y C    19.2130  -15.6260
            24  C1z C    18.7571  -15.8850
            25  C1y C    18.7534  -16.4093
            26  C5x C    19.2056  -16.6746
            27  C2y C    19.6615  -16.4157
            28  C2x C    19.6652  -15.8913
            29  C1a C    17.8459  -12.7188
            30  O1a O    16.9294  -13.2479
            31  C1a C    16.9297  -14.3068
            32  C1x C    17.8414  -15.8841
            33  O1a O    18.7500  -15.3542
            34  O5x O    19.2019  -17.2038
            35  C1a C    20.1180  -16.6835
            36  O7x O    18.7580  -14.8339
            37  C1a C    21.5006  -12.7240
            38  C1c C    21.5001  -13.7777
            39  C1a C    21.4998  -14.3069
            40  C1a C    21.9585  -13.5134
            41  O2x O    17.8333  -16.4125
            42  O1a O    20.5882  -12.1967
BOND        46
            1     8   9 2
            2     9  10 1
            3    20  21 2
            4    21  24 1
            5    23  22 1 #Down
            6    10  11 1
            7    11  18 1
            8     5   6 1
            9     1   6 1 #Up
            10   12  16 1
            11   23  24 1
            12   24  25 1
            13   25  26 1
            14   26  27 1
            15   27  28 2
            16   28  23 1
            17   15  13 1
            18    9  29 1
            19   13   1 1
            20   10  30 1 #Down
            21    1  14 1
            22   11  31 1 #Down
            23   14  12 1
            24   21  32 1
            25   12   7 1 #Up
            26   24  33 1 #Down
            27    7   8 1
            28   26  34 2
            29    1   2 1 #Down
            30   27  35 1
            31   15  16 1
            32   22  36 2
            33   22  17 1
            34    4  37 1 #Down
            35   15  17 1 #Up
            36    3  38 1 #Up
            37    2   3 1
            38   38  39 1
            39    3   4 1
            40   38  40 1
            41   18  19 2
            42   32  41 1
            43   25  41 1
            44   19  20 1
            45    5  42 1 #Down
            46    4   5 1


entry: C11955
name: --- - Avermectin B2b aglycone
formula: C33H48O9
kcf:
ATOM        42
            1   C1z C    21.0292  -22.3375
            2   O2x O    21.4833  -22.6000
            3   C1y C    21.9377  -22.3379
            4   C1y C    21.9380  -21.8134
            5   C1y C    21.4838  -21.5509
            6   C1x C    21.0294  -21.8129
            7   C1x C    19.6579  -22.0750
            8   C2x C    19.2000  -22.3375
            9   C2y C    18.7417  -22.0729
            10  C1y C    18.2835  -22.3375
            11  C1y C    18.2835  -22.8667
            12  C1y C    20.1157  -22.3375
            13  C1x C    21.0300  -22.8706
            14  O2x O    20.5751  -22.0749
            15  C1y C    20.5706  -23.1332
            16  C1x C    20.1163  -22.8676
            17  O7x O    20.5677  -23.6594
            18  C2x C    18.7430  -23.1305
            19  C2x C    18.7429  -23.6582
            20  C2x C    19.1992  -23.9191
            21  C2y C    19.1963  -24.4460
            22  C7x C    20.1117  -23.9242
            23  C1y C    20.1088  -24.4510
            24  C1z C    19.6529  -24.7100
            25  C1y C    19.6492  -25.2343
            26  C1y C    20.1015  -25.4996
            27  C2y C    20.5574  -25.2407
            28  C2x C    20.5611  -24.7163
            29  C1a C    18.7417  -21.5437
            30  O1a O    17.8252  -22.0729
            31  C1a C    17.8255  -23.1318
            32  C1x C    18.7373  -24.7091
            33  O1a O    19.6458  -24.1792
            34  O1a O    20.0978  -26.0288
            35  C1a C    21.0138  -25.5085
            36  O7x O    19.6539  -23.6589
            37  C1a C    22.3964  -21.5490
            38  C1c C    22.3959  -22.6027
            39  C1a C    22.3956  -23.1319
            40  C1a C    22.8543  -22.3384
            41  O2x O    18.7292  -25.2375
            42  O1a O    21.4841  -21.0217
BOND        46
            1     8   9 2
            2     9  10 1
            3    20  21 2
            4    21  24 1
            5    23  22 1 #Down
            6    10  11 1
            7    11  18 1
            8     5   6 1
            9     1   6 1 #Up
            10   12  16 1
            11   23  24 1
            12   24  25 1
            13   25  26 1
            14   26  27 1
            15   27  28 2
            16   28  23 1
            17   15  13 1
            18    9  29 1
            19   13   1 1
            20   10  30 1 #Down
            21    1  14 1
            22   11  31 1 #Down
            23   14  12 1
            24   21  32 1
            25   12   7 1 #Up
            26   24  33 1 #Down
            27    7   8 1
            28   26  34 1 #Up
            29    1   2 1 #Down
            30   27  35 1
            31   15  16 1
            32   22  36 2
            33   22  17 1
            34    4  37 1 #Down
            35   15  17 1 #Up
            36    3  38 1 #Up
            37    2   3 1
            38   38  39 1
            39    3   4 1
            40   38  40 1
            41   18  19 2
            42   32  41 1
            43   25  41 1
            44   19  20 1
            45    5  42 1 #Down
            46    4   5 1


entry: C11956
name: --- - Avermectin A2b aglycone
formula: C34H50O9
kcf:
ATOM        43
            1   C1z C    21.1500  -30.8083
            2   O2x O    21.6042  -31.0708
            3   C1y C    22.0586  -30.8088
            4   C1y C    22.0588  -30.2842
            5   C1y C    21.6047  -30.0217
            6   C1x C    21.1502  -30.2838
            7   C1x C    19.7787  -30.5458
            8   C2x C    19.3208  -30.8083
            9   C2y C    18.8626  -30.5438
            10  C1y C    18.4043  -30.8083
            11  C1y C    18.4043  -31.3375
            12  C1y C    20.2365  -30.8083
            13  C1x C    21.1508  -31.3414
            14  O2x O    20.6959  -30.5457
            15  C1y C    20.6914  -31.6040
            16  C1x C    20.2371  -31.3384
            17  O7x O    20.6885  -32.1303
            18  C2x C    18.8638  -31.6013
            19  C2x C    18.8638  -32.1290
            20  C2x C    19.3201  -32.3900
            21  C2y C    19.3172  -32.9168
            22  C7x C    20.2326  -32.3950
            23  C1y C    20.2297  -32.9218
            24  C1z C    19.7737  -33.1808
            25  C1y C    19.7701  -33.7051
            26  C1y C    20.2223  -33.9705
            27  C2y C    20.6782  -33.7115
            28  C2x C    20.6819  -33.1872
            29  C1a C    18.8626  -30.0146
            30  O1a O    17.9460  -30.5438
            31  C1a C    17.9463  -31.6026
            32  C1x C    18.8581  -33.1800
            33  O1a O    19.7667  -32.6500
            34  O2a O    20.2186  -34.4996
            35  C1a C    21.1346  -33.9793
            36  O7x O    19.7747  -32.1297
            37  C1a C    22.5172  -30.0198
            38  C1c C    22.5167  -31.0736
            39  C1a C    22.5165  -31.6027
            40  C1a C    22.9751  -30.8092
            41  O2x O    18.8500  -33.7083
            42  C1a C    20.6750  -34.7674
            43  O1a O    21.6049  -29.4925
BOND        47
            1     9  10 1
            2    20  21 2
            3    21  24 1
            4    23  22 1 #Down
            5    10  11 1
            6    11  18 1
            7     5   6 1
            8     1   6 1 #Up
            9    12  16 1
            10   23  24 1
            11   24  25 1
            12   25  26 1
            13   26  27 1
            14   27  28 2
            15   28  23 1
            16   15  13 1
            17    9  29 1
            18   13   1 1
            19   10  30 1 #Down
            20    1  14 1
            21   11  31 1 #Down
            22   14  12 1
            23   21  32 1
            24   12   7 1 #Up
            25   24  33 1 #Down
            26    7   8 1
            27   26  34 1 #Up
            28    1   2 1 #Down
            29   27  35 1
            30   15  16 1
            31   22  36 2
            32   22  17 1
            33    4  37 1 #Down
            34   15  17 1 #Up
            35    3  38 1 #Up
            36    2   3 1
            37   38  39 1
            38    3   4 1
            39   38  40 1
            40   18  19 2
            41   32  41 1
            42   25  41 1
            43   19  20 1
            44   34  42 1
            45    4   5 1
            46    5  43 1 #Down
            47    8   9 2


entry: C11957
name: --- - Avermectin B2b monosaccharide
formula: C40H60O12
kcf:
ATOM        52
            1   C1z C    11.6375  -22.2542
            2   O2x O    12.0917  -22.5167
            3   C1y C    12.5461  -22.2546
            4   C1y C    12.5463  -21.7300
            5   C1y C    12.0922  -21.4675
            6   C1x C    11.6377  -21.7296
            7   C1x C    10.2662  -21.9917
            8   C2x C     9.8083  -22.2542
            9   C2y C     9.3501  -21.9896
            10  C1y C     8.8918  -22.2542
            11  C1y C     8.8918  -22.7833
            12  C1y C    10.7240  -22.2542
            13  C1x C    11.6383  -22.7872
            14  O2x O    11.1834  -21.9915
            15  C1y C    11.1789  -23.0499
            16  C1x C    10.7246  -22.7842
            17  O7x O    11.1760  -23.5761
            18  C2x C     9.3513  -23.0471
            19  C2x C     9.3513  -23.5748
            20  C2x C     9.8076  -23.8358
            21  C2y C     9.8047  -24.3626
            22  C7x C    10.7201  -23.8408
            23  C1y C    10.7172  -24.3677
            24  C1z C    10.2612  -24.6266
            25  C1y C    10.2576  -25.1510
            26  C1y C    10.7098  -25.4163
            27  C2y C    11.1657  -25.1573
            28  C2x C    11.1694  -24.6330
            29  C1a C     9.3501  -21.4604
            30  O2a O     8.4335  -21.9896
            31  C1a C     8.4338  -23.0485
            32  C1x C     9.3456  -24.6258
            33  O1a O    10.2542  -24.0958
            34  O1a O    10.7061  -25.9455
            35  C1a C    11.6221  -25.4251
            36  O7x O    10.2622  -23.5756
            37  C1a C    13.0047  -21.4657
            38  C1c C    13.0042  -22.5194
            39  C1a C    13.0040  -23.0486
            40  C1a C    13.4626  -22.2550
            41  O2x O     9.3375  -25.1542
            42  C1y C     7.0635  -22.2542
            43  C1y C     7.0635  -22.7833
            44  C1y C     7.5213  -23.0500
            45  C1x C     7.9792  -22.7833
            46  C1y C     7.9792  -22.2542
            47  O2x O     7.5213  -21.9917
            48  C1a C     6.6056  -21.9889
            49  O2a O     7.5213  -23.5792
            50  O1a O     6.6047  -23.0470
            51  C1a C     7.9796  -23.8438
            52  O1a O    12.0924  -20.9384
BOND        57
            1    12  16 1
            2    23  24 1
            3    24  25 1
            4    25  26 1
            5    26  27 1
            6    27  28 2
            7    28  23 1
            8    15  13 1
            9     9  29 1
            10   13   1 1
            11   10  30 1 #Down
            12    1  14 1
            13   11  31 1 #Down
            14   14  12 1
            15   21  32 1
            16   12   7 1 #Up
            17   24  33 1 #Down
            18    7   8 1
            19   26  34 1 #Up
            20    1   2 1 #Down
            21   27  35 1
            22   15  16 1
            23   22  36 2
            24   22  17 1
            25    4  37 1 #Down
            26   15  17 1 #Up
            27    3  38 1 #Up
            28    2   3 1
            29   38  39 1
            30    3   4 1
            31   38  40 1
            32   18  19 2
            33   32  41 1
            34   25  41 1
            35   19  20 1
            36    4   5 1
            37    8   9 2
            38    9  10 1
            39   20  21 2
            40   21  24 1
            41   42  43 1
            42   43  44 1
            43   44  45 1
            44   45  46 1
            45   46  47 1
            46   47  42 1
            47   23  22 1 #Down
            48   42  48 1 #Down
            49   10  11 1
            50   44  49 1 #Down
            51   11  18 1
            52   43  50 1 #Up
            53    5   6 1
            54   49  51 1
            55   46  30 1 #Up
            56    1   6 1 #Up
            57    5  52 1 #Down


entry: C11958
name: --- - Avermectin A2b monosaccharide
formula: C41H62O12
kcf:
ATOM        53
            1   C1z C    11.9708  -31.3000
            2   O2x O    12.4250  -31.5625
            3   C1y C    12.8794  -31.3004
            4   C1y C    12.8797  -30.7759
            5   C1y C    12.4255  -30.5134
            6   C1x C    11.9711  -30.7754
            7   C1x C    10.5995  -31.0375
            8   C2x C    10.1417  -31.3000
            9   C2y C     9.6834  -31.0354
            10  C1y C     9.2251  -31.3000
            11  C1y C     9.2251  -31.8292
            12  C1y C    11.0574  -31.3000
            13  C1x C    11.9716  -31.8331
            14  O2x O    11.5168  -31.0374
            15  C1y C    11.5122  -32.0957
            16  C1x C    11.0580  -31.8301
            17  O7x O    11.5093  -32.6219
            18  C2x C     9.6846  -32.0930
            19  C2x C     9.6846  -32.6207
            20  C2x C    10.1409  -32.8816
            21  C2y C    10.1380  -33.4085
            22  C7x C    11.0534  -32.8867
            23  C1y C    11.0505  -33.4135
            24  C1z C    10.5946  -33.6725
            25  C1y C    10.5909  -34.1968
            26  C1y C    11.0431  -34.4622
            27  C2y C    11.4990  -34.2032
            28  C2x C    11.5027  -33.6788
            29  C1a C     9.6834  -30.5063
            30  O2a O     8.7669  -31.0354
            31  C1a C     8.7672  -32.0943
            32  C1x C     9.6789  -33.6716
            33  O1a O    10.5875  -33.1417
            34  O2a O    11.0394  -34.9913
            35  C1a C    11.9555  -34.4710
            36  O7x O    10.5955  -32.6214
            37  C1a C    13.3381  -30.5115
            38  C1c C    13.3376  -31.5652
            39  C1a C    13.3373  -32.0944
            40  C1a C    13.7960  -31.3009
            41  O2x O     9.6708  -34.2000
            42  C1a C    11.4958  -35.2591
            43  C1y C     7.3926  -31.3000
            44  C1y C     7.3926  -31.8292
            45  C1y C     7.8505  -32.0958
            46  C1x C     8.3083  -31.8292
            47  C1y C     8.3083  -31.3000
            48  O2x O     7.8505  -31.0375
            49  C1a C     6.9348  -31.0347
            50  O2a O     7.8505  -32.6250
            51  O1a O     6.9339  -32.0929
            52  C1a C     8.3088  -32.8896
            53  O1a O    12.4257  -29.9842
BOND        58
            1    23  24 1
            2    24  25 1
            3    25  26 1
            4    26  27 1
            5    27  28 2
            6    28  23 1
            7    15  13 1
            8     9  29 1
            9    13   1 1
            10   10  30 1 #Down
            11    1  14 1
            12   11  31 1 #Down
            13   14  12 1
            14   21  32 1
            15   12   7 1 #Up
            16   24  33 1 #Down
            17    7   8 1
            18   26  34 1 #Up
            19    1   2 1 #Down
            20   27  35 1
            21   15  16 1
            22   22  36 2
            23   22  17 1
            24    4  37 1 #Down
            25   15  17 1 #Up
            26    3  38 1 #Up
            27    2   3 1
            28   38  39 1
            29    3   4 1
            30   38  40 1
            31   18  19 2
            32   32  41 1
            33   25  41 1
            34   19  20 1
            35   34  42 1
            36    4   5 1
            37    8   9 2
            38    9  10 1
            39   20  21 2
            40   21  24 1
            41   23  22 1 #Down
            42   43  44 1
            43   44  45 1
            44   45  46 1
            45   46  47 1
            46   47  48 1
            47   48  43 1
            48   10  11 1
            49   43  49 1 #Down
            50   11  18 1
            51   45  50 1 #Down
            52    5   6 1
            53   44  51 1 #Up
            54    1   6 1 #Up
            55   50  52 1
            56   47  30 1 #Up
            57    5  53 1 #Down
            58   12  16 1


entry: C11959
name: --- - Avermectin B2b
formula: C47H72O15
kcf:
ATOM        62
            1   C1z C     1.2042  -22.3125
            2   O2x O     1.6583  -22.5750
            3   C1y C     2.1127  -22.3129
            4   C1y C     2.1130  -21.7884
            5   C1y C     1.6588  -21.5259
            6   C1x C     1.2044  -21.7879
            7   C1x C    -0.1671  -22.0500
            8   C2x C    -0.6250  -22.3125
            9   C2y C    -1.0833  -22.0479
            10  C1y C    -1.5415  -22.3125
            11  C1y C    -1.5415  -22.8417
            12  C1y C     0.2907  -22.3125
            13  C1x C     1.2050  -22.8456
            14  O2x O     0.7501  -22.0499
            15  C1y C     0.7456  -23.1082
            16  C1x C     0.2913  -22.8426
            17  O7x O     0.7427  -23.6344
            18  C2x C    -1.0820  -23.1055
            19  C2x C    -1.0821  -23.6332
            20  C2x C    -0.6258  -23.8941
            21  C2y C    -0.6287  -24.4210
            22  C7x C     0.2867  -23.8992
            23  C1y C     0.2838  -24.4260
            24  C1z C    -0.1721  -24.6850
            25  C1y C    -0.1758  -25.2093
            26  C1y C     0.2765  -25.4746
            27  C2y C     0.7324  -25.2157
            28  C2x C     0.7361  -24.6913
            29  C1a C    -1.0833  -21.5188
            30  O2a O    -1.9998  -22.0479
            31  C1a C    -1.9995  -23.1068
            32  C1x C    -1.0877  -24.6841
            33  O1a O    -0.1792  -24.1542
            34  O1a O     0.2728  -26.0038
            35  C1a C     1.1888  -25.4835
            36  O7x O    -0.1711  -23.6339
            37  C1a C     2.5714  -21.5240
            38  C1c C     2.5709  -22.5777
            39  C1a C     2.5706  -23.1069
            40  C1a C     3.0293  -22.3134
            41  O2x O    -1.0958  -25.2125
            42  C1y C    -3.3699  -22.3125
            43  C1y C    -3.3699  -22.8417
            44  C1y C    -2.9120  -23.1083
            45  C1x C    -2.4542  -22.8417
            46  C1y C    -2.4542  -22.3125
            47  O2x O    -2.9120  -22.0500
            48  C1a C    -3.8277  -22.0472
            49  O2a O    -2.9120  -23.6375
            50  O2a O    -3.8286  -23.1054
            51  C1a C    -2.4537  -23.9021
            52  O1a O     1.6591  -20.9967
            53  C1y C    -5.2032  -23.3667
            54  C1y C    -5.2032  -23.8958
            55  C1y C    -4.7454  -24.1625
            56  C1x C    -4.2875  -23.8958
            57  C1y C    -4.2875  -23.3667
            58  O2x O    -4.7454  -23.1042
            59  C1a C    -5.6611  -23.1014
            60  O2a O    -4.7454  -24.6917
            61  O1a O    -5.6620  -24.1595
            62  C1a C    -4.2871  -24.9563
BOND        68
            1    10  30 1 #Down
            2     1  14 1
            3    11  31 1 #Down
            4    14  12 1
            5    21  32 1
            6    12   7 1 #Up
            7    24  33 1 #Down
            8     7   8 1
            9    26  34 1 #Up
            10    1   2 1 #Down
            11   27  35 1
            12   15  16 1
            13   22  36 2
            14   22  17 1
            15    4  37 1 #Down
            16   15  17 1 #Up
            17    3  38 1 #Up
            18    2   3 1
            19   38  39 1
            20    3   4 1
            21   38  40 1
            22   18  19 2
            23   32  41 1
            24   25  41 1
            25   19  20 1
            26    4   5 1
            27    8   9 2
            28    9  10 1
            29   20  21 2
            30   21  24 1
            31   42  43 1
            32   43  44 1
            33   44  45 1
            34   45  46 1
            35   46  47 1
            36   47  42 1
            37   23  22 1 #Down
            38   42  48 1 #Down
            39   10  11 1
            40   44  49 1 #Down
            41   11  18 1
            42   43  50 1 #Up
            43    5   6 1
            44   49  51 1
            45   46  30 1 #Up
            46    1   6 1 #Up
            47    5  52 1 #Down
            48   57  50 1 #Up
            49   12  16 1
            50   23  24 1
            51   24  25 1
            52   25  26 1
            53   26  27 1
            54   27  28 2
            55   53  54 1
            56   54  55 1
            57   55  56 1
            58   56  57 1
            59   57  58 1
            60   58  53 1
            61   28  23 1
            62   53  59 1 #Down
            63   15  13 1
            64   55  60 1 #Down
            65    9  29 1
            66   54  61 1 #Up
            67   13   1 1
            68   60  62 1


entry: C11960
name: --- - Avermectin A2b
formula: C48H74O15
kcf:
ATOM        63
            1   C1z C     1.5375  -31.3583
            2   O2x O     1.9917  -31.6208
            3   C1y C     2.4461  -31.3588
            4   C1y C     2.4463  -30.8342
            5   C1y C     1.9922  -30.5717
            6   C1x C     1.5377  -30.8338
            7   C1x C     0.1662  -31.0958
            8   C2x C    -0.2917  -31.3583
            9   C2y C    -0.7499  -31.0938
            10  C1y C    -1.2082  -31.3583
            11  C1y C    -1.2082  -31.8875
            12  C1y C     0.6240  -31.3583
            13  C1x C     1.5383  -31.8914
            14  O2x O     1.0834  -31.0957
            15  C1y C     1.0789  -32.1540
            16  C1x C     0.6246  -31.8884
            17  O7x O     1.0760  -32.6803
            18  C2x C    -0.7487  -32.1513
            19  C2x C    -0.7487  -32.6790
            20  C2x C    -0.2924  -32.9400
            21  C2y C    -0.2953  -33.4668
            22  C7x C     0.6201  -32.9450
            23  C1y C     0.6172  -33.4718
            24  C1z C     0.1612  -33.7308
            25  C1y C     0.1576  -34.2551
            26  C1y C     0.6098  -34.5205
            27  C2y C     1.0657  -34.2615
            28  C2x C     1.0694  -33.7372
            29  C1a C    -0.7499  -30.5646
            30  O2a O    -1.6665  -31.0938
            31  C1a C    -1.6662  -32.1526
            32  C1x C    -0.7544  -33.7300
            33  O1a O     0.1542  -33.2000
            34  O2a O     0.6061  -35.0496
            35  C1a C     1.5221  -34.5293
            36  O7x O     0.1622  -32.6797
            37  C1a C     2.9047  -30.5698
            38  C1c C     2.9042  -31.6236
            39  C1a C     2.9040  -32.1527
            40  C1a C     3.3626  -31.3592
            41  O2x O    -0.7625  -34.2583
            42  C1a C     1.0625  -35.3174
            43  C1y C    -3.0407  -31.3583
            44  C1y C    -3.0407  -31.8875
            45  C1y C    -2.5829  -32.1542
            46  C1x C    -2.1250  -31.8875
            47  C1y C    -2.1250  -31.3583
            48  O2x O    -2.5829  -31.0958
            49  C1a C    -3.4986  -31.0931
            50  O2a O    -2.5829  -32.6833
            51  O2a O    -3.4995  -32.1512
            52  C1a C    -2.1246  -32.9479
            53  O1a O     1.9924  -30.0425
            54  C1y C    -4.8730  -32.4108
            55  C1y C    -4.8730  -32.9399
            56  C1y C    -4.4151  -33.2066
            57  C1x C    -3.9572  -32.9399
            58  C1y C    -3.9572  -32.4108
            59  O2x O    -4.4151  -32.1483
            60  C1a C    -5.3308  -32.1455
            61  O2a O    -4.4151  -33.7358
            62  O1a O    -5.3317  -33.2036
            63  C1a C    -3.9568  -34.0003
BOND        69
            1     1  14 1
            2    11  31 1 #Down
            3    14  12 1
            4    21  32 1
            5    12   7 1 #Up
            6    24  33 1 #Down
            7     7   8 1
            8    26  34 1 #Up
            9     1   2 1 #Down
            10   27  35 1
            11   15  16 1
            12   22  36 2
            13   22  17 1
            14    4  37 1 #Down
            15   15  17 1 #Up
            16    3  38 1 #Up
            17    2   3 1
            18   38  39 1
            19    3   4 1
            20   38  40 1
            21   18  19 2
            22   32  41 1
            23   25  41 1
            24   19  20 1
            25   34  42 1
            26    4   5 1
            27    8   9 2
            28    9  10 1
            29   20  21 2
            30   21  24 1
            31   23  22 1 #Down
            32   43  44 1
            33   44  45 1
            34   45  46 1
            35   46  47 1
            36   47  48 1
            37   48  43 1
            38   10  11 1
            39   43  49 1 #Down
            40   11  18 1
            41   45  50 1 #Down
            42    5   6 1
            43   44  51 1 #Up
            44    1   6 1 #Up
            45   50  52 1
            46   47  30 1 #Up
            47    5  53 1 #Down
            48   12  16 1
            49   58  51 1 #Up
            50   23  24 1
            51   24  25 1
            52   25  26 1
            53   26  27 1
            54   27  28 2
            55   28  23 1
            56   54  55 1
            57   55  56 1
            58   56  57 1
            59   57  58 1
            60   58  59 1
            61   59  54 1
            62   15  13 1
            63   54  60 1 #Down
            64    9  29 1
            65   56  61 1 #Down
            66   13   1 1
            67   55  62 1 #Up
            68   10  30 1 #Down
            69   61  63 1


entry: C11961
name: --- - 6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''1b'' aglycone
formula: C33H46O7
kcf:
ATOM        40
            1   C1z C    29.0292   -5.2667
            2   O2x O    29.4833   -5.5292
            3   C1y C    29.9377   -5.2671
            4   C1y C    29.9380   -4.7425
            5   C2x C    29.4838   -4.4800
            6   C2x C    29.0294   -4.7421
            7   C1x C    27.6579   -5.0042
            8   C2x C    27.2000   -5.2667
            9   C2y C    26.7417   -5.0021
            10  C1y C    26.2835   -5.2667
            11  C1y C    26.2835   -5.7958
            12  C1y C    28.1157   -5.2667
            13  C1x C    29.0300   -5.7997
            14  O2x O    28.5751   -5.0040
            15  C1y C    28.5706   -6.0624
            16  C1x C    28.1163   -5.7967
            17  O7x O    28.5677   -6.5886
            18  C2x C    26.7430   -6.0596
            19  C2x C    26.7429   -6.5873
            20  C2x C    27.1992   -6.8483
            21  C2y C    27.1963   -7.3751
            22  C7x C    28.1117   -6.8533
            23  C1y C    28.1088   -7.3802
            24  C1z C    27.6529   -7.6391
            25  C1x C    27.6492   -8.1635
            26  C5x C    28.1015   -8.4288
            27  C2y C    28.5574   -8.1698
            28  C2x C    28.5611   -7.6455
            29  C1a C    26.7417   -4.4729
            30  O1a O    25.8252   -5.0021
            31  C1a C    25.8255   -6.0610
            32  C1a C    26.7373   -7.6383
            33  O1a O    27.6458   -7.1083
            34  O5x O    28.0978   -8.9580
            35  C1a C    29.0138   -8.4376
            36  O7x O    27.6539   -6.5881
            37  C1a C    30.3964   -4.4782
            38  C1c C    30.3959   -5.5319
            39  C1a C    30.3956   -6.0611
            40  C1a C    30.8543   -5.2675
BOND        43
            1    18  19 2
            2    19  20 1
            3     4   5 1
            4     8   9 2
            5     9  10 1
            6    20  21 2
            7    21  24 1
            8    23  22 1 #Down
            9    10  11 1
            10   11  18 1
            11    5   6 2
            12    1   6 1 #Up
            13   12  16 1
            14   23  24 1
            15   24  25 1
            16   25  26 1
            17   26  27 1
            18   27  28 2
            19   28  23 1
            20   15  13 1
            21    9  29 1
            22   13   1 1
            23   10  30 1 #Down
            24    1  14 1
            25   11  31 1 #Down
            26   14  12 1
            27   21  32 1
            28   12   7 1 #Up
            29   24  33 1 #Down
            30    7   8 1
            31   26  34 2
            32    1   2 1 #Down
            33   27  35 1
            34   15  16 1
            35   22  36 2
            36   22  17 1
            37    4  37 1 #Down
            38   15  17 1 #Up
            39    3  38 1 #Up
            40    2   3 1
            41   38  39 1
            42    3   4 1
            43   38  40 1


entry: C11962
name: --- - 5-Oxoavermectin ''1b'' aglycone
formula: C33H44O8
kcf:
ATOM        41
            1   C1z C    29.0917  -13.4167
            2   O2x O    29.5458  -13.6792
            3   C1y C    30.0002  -13.4171
            4   C1y C    30.0005  -12.8925
            5   C2x C    29.5463  -12.6300
            6   C2x C    29.0919  -12.8921
            7   C1x C    27.7204  -13.1542
            8   C2x C    27.2625  -13.4167
            9   C2y C    26.8042  -13.1521
            10  C1y C    26.3460  -13.4167
            11  C1y C    26.3460  -13.9458
            12  C1y C    28.1782  -13.4167
            13  C1x C    29.0925  -13.9497
            14  O2x O    28.6376  -13.1540
            15  C1y C    28.6331  -14.2124
            16  C1x C    28.1788  -13.9467
            17  O7x O    28.6302  -14.7386
            18  C2x C    26.8055  -14.2096
            19  C2x C    26.8054  -14.7373
            20  C2x C    27.2617  -14.9983
            21  C2y C    27.2588  -15.5251
            22  C7x C    28.1742  -15.0033
            23  C1y C    28.1713  -15.5302
            24  C1z C    27.7154  -15.7891
            25  C1y C    27.7117  -16.3135
            26  C5x C    28.1640  -16.5788
            27  C2y C    28.6199  -16.3198
            28  C2x C    28.6236  -15.7955
            29  C1a C    26.8042  -12.6229
            30  O1a O    25.8877  -13.1521
            31  C1a C    25.8880  -14.2110
            32  C1x C    26.7998  -15.7883
            33  O1a O    27.7083  -15.2583
            34  O5x O    28.1603  -17.1080
            35  C1a C    29.0763  -16.5876
            36  O7x O    27.7164  -14.7381
            37  C1a C    30.4589  -12.6282
            38  C1c C    30.4584  -13.6819
            39  C1a C    30.4581  -14.2111
            40  C1a C    30.9168  -13.4175
            41  O2x O    26.7917  -16.3167
BOND        45
            1     4   5 1
            2     8   9 2
            3     9  10 1
            4    20  21 2
            5    21  24 1
            6    23  22 1 #Down
            7    10  11 1
            8    11  18 1
            9     5   6 2
            10    1   6 1 #Up
            11   12  16 1
            12   23  24 1
            13   24  25 1
            14   25  26 1
            15   26  27 1
            16   27  28 2
            17   28  23 1
            18   15  13 1
            19    9  29 1
            20   13   1 1
            21   10  30 1 #Down
            22    1  14 1
            23   11  31 1 #Down
            24   14  12 1
            25   21  32 1
            26   12   7 1 #Up
            27   24  33 1 #Down
            28    7   8 1
            29   26  34 2
            30    1   2 1 #Down
            31   27  35 1
            32   15  16 1
            33   22  36 2
            34   22  17 1
            35    4  37 1 #Down
            36   15  17 1 #Up
            37    3  38 1 #Up
            38    2   3 1
            39   38  39 1
            40    3   4 1
            41   38  40 1
            42   18  19 2
            43   32  41 1
            44   25  41 1
            45   19  20 1


entry: C11963
name: --- - Avermectin B1b aglycone
formula: C33H46O8
kcf:
ATOM        41
            1   C1z C    29.2000  -22.2333
            2   O2x O    29.6542  -22.4958
            3   C1y C    30.1086  -22.2338
            4   C1y C    30.1088  -21.7092
            5   C2x C    29.6547  -21.4467
            6   C2x C    29.2002  -21.7088
            7   C1x C    27.8287  -21.9708
            8   C2x C    27.3708  -22.2333
            9   C2y C    26.9126  -21.9688
            10  C1y C    26.4543  -22.2333
            11  C1y C    26.4543  -22.7625
            12  C1y C    28.2865  -22.2333
            13  C1x C    29.2008  -22.7664
            14  O2x O    28.7459  -21.9707
            15  C1y C    28.7414  -23.0290
            16  C1x C    28.2871  -22.7634
            17  O7x O    28.7385  -23.5553
            18  C2x C    26.9138  -23.0263
            19  C2x C    26.9138  -23.5540
            20  C2x C    27.3701  -23.8150
            21  C2y C    27.3672  -24.3418
            22  C7x C    28.2826  -23.8200
            23  C1y C    28.2797  -24.3468
            24  C1z C    27.8237  -24.6058
            25  C1y C    27.8201  -25.1301
            26  C1y C    28.2723  -25.3955
            27  C2y C    28.7282  -25.1365
            28  C2x C    28.7319  -24.6122
            29  C1a C    26.9126  -21.4396
            30  O1a O    25.9960  -21.9688
            31  C1a C    25.9963  -23.0276
            32  C1x C    26.9081  -24.6050
            33  O1a O    27.8167  -24.0750
            34  O1a O    28.2686  -25.9246
            35  C1a C    29.1846  -25.4043
            36  O7x O    27.8247  -23.5547
            37  C1a C    30.5672  -21.4448
            38  C1c C    30.5667  -22.4986
            39  C1a C    30.5665  -23.0277
            40  C1a C    31.0251  -22.2342
            41  O2x O    26.9000  -25.1333
BOND        45
            1     4   5 1
            2     8   9 2
            3     9  10 1
            4    20  21 2
            5    21  24 1
            6    23  22 1 #Down
            7    10  11 1
            8    11  18 1
            9     5   6 2
            10    1   6 1 #Up
            11   12  16 1
            12   23  24 1
            13   24  25 1
            14   25  26 1
            15   26  27 1
            16   27  28 2
            17   28  23 1
            18   15  13 1
            19    9  29 1
            20   13   1 1
            21   10  30 1 #Down
            22    1  14 1
            23   11  31 1 #Down
            24   14  12 1
            25   21  32 1
            26   12   7 1 #Up
            27   24  33 1 #Down
            28    7   8 1
            29   26  34 1 #Up
            30    1   2 1 #Down
            31   27  35 1
            32   15  16 1
            33   22  36 2
            34   22  17 1
            35    4  37 1 #Down
            36   15  17 1 #Up
            37    3  38 1 #Up
            38    2   3 1
            39   38  39 1
            40    3   4 1
            41   38  40 1
            42   18  19 2
            43   32  41 1
            44   25  41 1
            45   19  20 1


entry: C11964
name: --- - Avermectin A1b aglycone
formula: C34H48O8
kcf:
ATOM        42
            1   C1z C    29.0500  -30.8292
            2   O2x O    29.5042  -31.0917
            3   C1y C    29.9586  -30.8296
            4   C1y C    29.9588  -30.3050
            5   C2x C    29.5047  -30.0425
            6   C2x C    29.0502  -30.3046
            7   C1x C    27.6787  -30.5667
            8   C2x C    27.2208  -30.8292
            9   C2y C    26.7626  -30.5646
            10  C1y C    26.3043  -30.8292
            11  C1y C    26.3043  -31.3583
            12  C1y C    28.1365  -30.8292
            13  C1x C    29.0508  -31.3622
            14  O2x O    28.5959  -30.5665
            15  C1y C    28.5914  -31.6249
            16  C1x C    28.1371  -31.3592
            17  O7x O    28.5885  -32.1511
            18  C2x C    26.7638  -31.6221
            19  C2x C    26.7638  -32.1498
            20  C2x C    27.2201  -32.4108
            21  C2y C    27.2172  -32.9376
            22  C7x C    28.1326  -32.4158
            23  C1y C    28.1297  -32.9427
            24  C1z C    27.6737  -33.2016
            25  C1y C    27.6701  -33.7260
            26  C1y C    28.1223  -33.9913
            27  C2y C    28.5782  -33.7323
            28  C2x C    28.5819  -33.2080
            29  C1a C    26.7626  -30.0354
            30  O1a O    25.8460  -30.5646
            31  C1a C    25.8463  -31.6235
            32  C1x C    26.7581  -33.2008
            33  O1a O    27.6667  -32.6708
            34  O2a O    28.1186  -34.5205
            35  C1a C    29.0346  -34.0001
            36  O7x O    27.6747  -32.1506
            37  C1a C    30.4172  -30.0407
            38  C1c C    30.4167  -31.0944
            39  C1a C    30.4165  -31.6236
            40  C1a C    30.8751  -30.8300
            41  O2x O    26.7500  -33.7292
            42  C1a C    28.5750  -34.7883
BOND        46
            1     8   9 2
            2     9  10 1
            3    20  21 2
            4    21  24 1
            5    23  22 1 #Down
            6    10  11 1
            7    11  18 1
            8     5   6 2
            9     1   6 1 #Up
            10   12  16 1
            11   23  24 1
            12   24  25 1
            13   25  26 1
            14   26  27 1
            15   27  28 2
            16   28  23 1
            17   15  13 1
            18    9  29 1
            19   13   1 1
            20   10  30 1 #Down
            21    1  14 1
            22   11  31 1 #Down
            23   14  12 1
            24   21  32 1
            25   12   7 1 #Up
            26   24  33 1 #Down
            27    7   8 1
            28   26  34 1 #Up
            29    1   2 1 #Down
            30   27  35 1
            31   15  16 1
            32   22  36 2
            33   22  17 1
            34    4  37 1 #Down
            35   15  17 1 #Up
            36    3  38 1 #Up
            37    2   3 1
            38   38  39 1
            39    3   4 1
            40   38  40 1
            41   18  19 2
            42   32  41 1
            43   25  41 1
            44   19  20 1
            45   34  42 1
            46    4   5 1


entry: C11965
name: --- - Avermectin B1b monosaccharide
formula: C40H58O11
kcf:
ATOM        51
            1   C1z C    40.4208  -22.1125
            2   O2x O    40.8750  -22.3750
            3   C1y C    41.3294  -22.1129
            4   C1y C    41.3297  -21.5884
            5   C2x C    40.8755  -21.3259
            6   C2x C    40.4211  -21.5879
            7   C1x C    39.0495  -21.8500
            8   C2x C    38.5917  -22.1125
            9   C2y C    38.1334  -21.8479
            10  C1y C    37.6751  -22.1125
            11  C1y C    37.6751  -22.6417
            12  C1y C    39.5074  -22.1125
            13  C1x C    40.4216  -22.6456
            14  O2x O    39.9668  -21.8499
            15  C1y C    39.9622  -22.9082
            16  C1x C    39.5080  -22.6426
            17  O7x O    39.9593  -23.4344
            18  C2x C    38.1346  -22.9055
            19  C2x C    38.1346  -23.4332
            20  C2x C    38.5909  -23.6941
            21  C2y C    38.5880  -24.2210
            22  C7x C    39.5034  -23.6992
            23  C1y C    39.5005  -24.2260
            24  C1z C    39.0446  -24.4850
            25  C1y C    39.0409  -25.0093
            26  C1y C    39.4931  -25.2746
            27  C2y C    39.9491  -25.0157
            28  C2x C    39.9527  -24.4913
            29  C1a C    38.1334  -21.3188
            30  O2a O    37.2168  -21.8479
            31  C1a C    37.2172  -22.9068
            32  C1x C    38.1289  -24.4841
            33  O1a O    39.0375  -23.9542
            34  O1a O    39.4894  -25.8038
            35  C1a C    40.4055  -25.2835
            36  O7x O    39.0455  -23.4339
            37  C1a C    41.7881  -21.3240
            38  C1c C    41.7876  -22.3777
            39  C1a C    41.7873  -22.9069
            40  C1a C    42.2460  -22.1134
            41  O2x O    38.1208  -25.0125
            42  C1y C    35.8468  -22.1125
            43  C1y C    35.8468  -22.6417
            44  C1y C    36.3046  -22.9083
            45  C1x C    36.7625  -22.6417
            46  C1y C    36.7625  -22.1125
            47  O2x O    36.3046  -21.8500
            48  C1a C    35.3889  -21.8472
            49  O2a O    36.3046  -23.4375
            50  O1a O    35.3880  -22.9054
            51  C1a C    36.7629  -23.7021
BOND        56
            1    12  16 1
            2    23  24 1
            3    24  25 1
            4    25  26 1
            5    26  27 1
            6    27  28 2
            7    28  23 1
            8    15  13 1
            9     9  29 1
            10   13   1 1
            11   10  30 1 #Down
            12    1  14 1
            13   11  31 1 #Down
            14   14  12 1
            15   21  32 1
            16   12   7 1 #Up
            17   24  33 1 #Down
            18    7   8 1
            19   26  34 1 #Up
            20    1   2 1 #Down
            21   27  35 1
            22   15  16 1
            23   22  36 2
            24   22  17 1
            25    4  37 1 #Down
            26   15  17 1 #Up
            27    3  38 1 #Up
            28    2   3 1
            29   38  39 1
            30    3   4 1
            31   38  40 1
            32   18  19 2
            33   32  41 1
            34   25  41 1
            35   19  20 1
            36    4   5 1
            37    8   9 2
            38    9  10 1
            39   20  21 2
            40   21  24 1
            41   42  43 1
            42   43  44 1
            43   44  45 1
            44   45  46 1
            45   46  47 1
            46   47  42 1
            47   23  22 1 #Down
            48   42  48 1 #Down
            49   10  11 1
            50   44  49 1 #Down
            51   11  18 1
            52   43  50 1 #Up
            53    5   6 2
            54   49  51 1
            55   46  30 1 #Up
            56    1   6 1 #Up


entry: C11966
name: --- - Avermectin A1b monosaccharide
formula: C41H60O11
kcf:
ATOM        52
            1   C1z C    40.7542  -31.1583
            2   O2x O    41.2083  -31.4208
            3   C1y C    41.6627  -31.1588
            4   C1y C    41.6630  -30.6342
            5   C2x C    41.2088  -30.3717
            6   C2x C    40.7544  -30.6338
            7   C1x C    39.3829  -30.8958
            8   C2x C    38.9250  -31.1583
            9   C2y C    38.4667  -30.8937
            10  C1y C    38.0085  -31.1583
            11  C1y C    38.0085  -31.6875
            12  C1y C    39.8407  -31.1583
            13  C1x C    40.7550  -31.6914
            14  O2x O    40.3001  -30.8957
            15  C1y C    40.2956  -31.9540
            16  C1x C    39.8413  -31.6884
            17  O7x O    40.2927  -32.4803
            18  C2x C    38.4680  -31.9513
            19  C2x C    38.4679  -32.4790
            20  C2x C    38.9242  -32.7400
            21  C2y C    38.9213  -33.2668
            22  C7x C    39.8367  -32.7450
            23  C1y C    39.8338  -33.2718
            24  C1z C    39.3779  -33.5308
            25  C1y C    39.3742  -34.0551
            26  C1y C    39.8265  -34.3205
            27  C2y C    40.2824  -34.0615
            28  C2x C    40.2861  -33.5372
            29  C1a C    38.4667  -30.3646
            30  O2a O    37.5502  -30.8937
            31  C1a C    37.5505  -31.9526
            32  C1x C    38.4623  -33.5300
            33  O1a O    39.3708  -33.0000
            34  O2a O    39.8228  -34.8496
            35  C1a C    40.7388  -34.3293
            36  O7x O    39.3789  -32.4797
            37  C1a C    42.1214  -30.3698
            38  C1c C    42.1209  -31.4236
            39  C1a C    42.1206  -31.9527
            40  C1a C    42.5793  -31.1592
            41  O2x O    38.4542  -34.0583
            42  C1a C    40.2792  -35.1174
            43  C1y C    36.1760  -31.1583
            44  C1y C    36.1760  -31.6875
            45  C1y C    36.6338  -31.9542
            46  C1x C    37.0917  -31.6875
            47  C1y C    37.0917  -31.1583
            48  O2x O    36.6338  -30.8958
            49  C1a C    35.7181  -30.8931
            50  O2a O    36.6338  -32.4833
            51  O1a O    35.7172  -31.9512
            52  C1a C    37.0921  -32.7479
BOND        57
            1    12  16 1
            2    23  24 1
            3    24  25 1
            4    25  26 1
            5    26  27 1
            6    27  28 2
            7    28  23 1
            8    15  13 1
            9     9  29 1
            10   13   1 1
            11   10  30 1 #Down
            12    1  14 1
            13   11  31 1 #Down
            14   14  12 1
            15   21  32 1
            16   12   7 1 #Up
            17   24  33 1 #Down
            18    7   8 1
            19   26  34 1 #Up
            20    1   2 1 #Down
            21   27  35 1
            22   15  16 1
            23   22  36 2
            24   22  17 1
            25    4  37 1 #Down
            26   15  17 1 #Up
            27    3  38 1 #Up
            28    2   3 1
            29   38  39 1
            30    3   4 1
            31   38  40 1
            32   18  19 2
            33   32  41 1
            34   25  41 1
            35   19  20 1
            36   34  42 1
            37    4   5 1
            38    8   9 2
            39    9  10 1
            40   20  21 2
            41   21  24 1
            42   23  22 1 #Down
            43   43  44 1
            44   44  45 1
            45   45  46 1
            46   46  47 1
            47   47  48 1
            48   48  43 1
            49   10  11 1
            50   43  49 1 #Down
            51   11  18 1
            52   45  50 1 #Down
            53    5   6 2
            54   44  51 1 #Up
            55    1   6 1 #Up
            56   50  52 1
            57   47  30 1 #Up


entry: C11967
name: --- - Avermectin B1b
formula: C47H70O14
kcf:
ATOM        61
            1   C1z C    52.7750  -22.2250
            2   O2x O    53.2292  -22.4875
            3   C1y C    53.6836  -22.2254
            4   C1y C    53.6838  -21.7009
            5   C2x C    53.2297  -21.4384
            6   C2x C    52.7752  -21.7004
            7   C1x C    51.4037  -21.9625
            8   C2x C    50.9458  -22.2250
            9   C2y C    50.4876  -21.9604
            10  C1y C    50.0293  -22.2250
            11  C1y C    50.0293  -22.7542
            12  C1y C    51.8615  -22.2250
            13  C1x C    52.7758  -22.7581
            14  O2x O    52.3209  -21.9624
            15  C1y C    52.3164  -23.0207
            16  C1x C    51.8621  -22.7551
            17  O7x O    52.3135  -23.5469
            18  C2x C    50.4888  -23.0180
            19  C2x C    50.4888  -23.5457
            20  C2x C    50.9451  -23.8066
            21  C2y C    50.9422  -24.3335
            22  C7x C    51.8576  -23.8117
            23  C1y C    51.8547  -24.3385
            24  C1z C    51.3987  -24.5975
            25  C1y C    51.3951  -25.1218
            26  C1y C    51.8473  -25.3871
            27  C2y C    52.3032  -25.1282
            28  C2x C    52.3069  -24.6038
            29  C1a C    50.4876  -21.4312
            30  O2a O    49.5710  -21.9604
            31  C1a C    49.5713  -23.0193
            32  C1x C    50.4831  -24.5966
            33  O1a O    51.3917  -24.0667
            34  O1a O    51.8436  -25.9163
            35  C1a C    52.7596  -25.3960
            36  O7x O    51.3997  -23.5464
            37  C1a C    54.1422  -21.4365
            38  C1c C    54.1417  -22.4902
            39  C1a C    54.1415  -23.0194
            40  C1a C    54.6001  -22.2259
            41  O2x O    50.4750  -25.1250
            42  C1y C    48.2010  -22.2250
            43  C1y C    48.2010  -22.7542
            44  C1y C    48.6588  -23.0208
            45  C1x C    49.1167  -22.7542
            46  C1y C    49.1167  -22.2250
            47  O2x O    48.6588  -21.9625
            48  C1a C    47.7431  -21.9597
            49  O2a O    48.6588  -23.5500
            50  O2a O    47.7422  -23.0179
            51  C1a C    49.1171  -23.8146
            52  C1y C    46.3676  -23.2792
            53  C1y C    46.3676  -23.8083
            54  C1y C    46.8255  -24.0750
            55  C1x C    47.2833  -23.8083
            56  C1y C    47.2833  -23.2792
            57  O2x O    46.8255  -23.0167
            58  C1a C    45.9098  -23.0139
            59  O2a O    46.8255  -24.6042
            60  O1a O    45.9089  -24.0720
            61  C1a C    47.2838  -24.8687
BOND        67
            1    13   1 1
            2    10  30 1 #Down
            3     1  14 1
            4    11  31 1 #Down
            5    14  12 1
            6    21  32 1
            7    12   7 1 #Up
            8    24  33 1 #Down
            9     7   8 1
            10   26  34 1 #Up
            11    1   2 1 #Down
            12   27  35 1
            13   15  16 1
            14   22  36 2
            15   22  17 1
            16    4  37 1 #Down
            17   15  17 1 #Up
            18    3  38 1 #Up
            19    2   3 1
            20   38  39 1
            21    3   4 1
            22   38  40 1
            23   18  19 2
            24   32  41 1
            25   25  41 1
            26   19  20 1
            27    4   5 1
            28    8   9 2
            29    9  10 1
            30   20  21 2
            31   21  24 1
            32   42  43 1
            33   43  44 1
            34   44  45 1
            35   45  46 1
            36   46  47 1
            37   47  42 1
            38   23  22 1 #Down
            39   42  48 1 #Down
            40   10  11 1
            41   44  49 1 #Down
            42   11  18 1
            43   43  50 1 #Up
            44    5   6 2
            45   49  51 1
            46   46  30 1 #Up
            47    1   6 1 #Up
            48   56  50 1 #Up
            49   12  16 1
            50   23  24 1
            51   24  25 1
            52   25  26 1
            53   26  27 1
            54   52  53 1
            55   53  54 1
            56   54  55 1
            57   55  56 1
            58   56  57 1
            59   57  52 1
            60   27  28 2
            61   52  58 1 #Down
            62   28  23 1
            63   54  59 1 #Down
            64   15  13 1
            65   53  60 1 #Up
            66    9  29 1
            67   59  61 1


entry: C11968
name: --- - Avermectin A1b
formula: C48H72O14
kcf:
ATOM        62
            1   C1z C    53.1083  -31.2708
            2   O2x O    53.5625  -31.5333
            3   C1y C    54.0169  -31.2713
            4   C1y C    54.0172  -30.7467
            5   C2x C    53.5630  -30.4842
            6   C2x C    53.1086  -30.7463
            7   C1x C    51.7370  -31.0083
            8   C2x C    51.2792  -31.2708
            9   C2y C    50.8209  -31.0063
            10  C1y C    50.3626  -31.2708
            11  C1y C    50.3626  -31.8000
            12  C1y C    52.1949  -31.2708
            13  C1x C    53.1091  -31.8039
            14  O2x O    52.6543  -31.0082
            15  C1y C    52.6497  -32.0665
            16  C1x C    52.1955  -31.8009
            17  O7x O    52.6468  -32.5928
            18  C2x C    50.8221  -32.0638
            19  C2x C    50.8221  -32.5915
            20  C2x C    51.2784  -32.8525
            21  C2y C    51.2755  -33.3793
            22  C7x C    52.1909  -32.8575
            23  C1y C    52.1880  -33.3843
            24  C1z C    51.7321  -33.6433
            25  C1y C    51.7284  -34.1676
            26  C1y C    52.1806  -34.4330
            27  C2y C    52.6366  -34.1740
            28  C2x C    52.6402  -33.6497
            29  C1a C    50.8209  -30.4771
            30  O2a O    49.9043  -31.0063
            31  C1a C    49.9047  -32.0651
            32  C1x C    50.8164  -33.6425
            33  O1a O    51.7250  -33.1125
            34  O2a O    52.1769  -34.9621
            35  C1a C    53.0930  -34.4418
            36  O7x O    51.7330  -32.5922
            37  C1a C    54.4756  -30.4823
            38  C1c C    54.4751  -31.5361
            39  C1a C    54.4748  -32.0652
            40  C1a C    54.9335  -31.2717
            41  O2x O    50.8083  -34.1708
            42  C1a C    52.6333  -35.2299
            43  C1y C    48.5301  -31.2708
            44  C1y C    48.5301  -31.8000
            45  C1y C    48.9880  -32.0667
            46  C1x C    49.4458  -31.8000
            47  C1y C    49.4458  -31.2708
            48  O2x O    48.9880  -31.0083
            49  C1a C    48.0723  -31.0056
            50  O2a O    48.9880  -32.5958
            51  O2a O    48.0714  -32.0637
            52  C1a C    49.4463  -32.8604
            53  C1y C    46.6968  -32.3250
            54  C1y C    46.6968  -32.8542
            55  C1y C    47.1546  -33.1208
            56  C1x C    47.6125  -32.8542
            57  C1y C    47.6125  -32.3250
            58  O2x O    47.1546  -32.0625
            59  C1a C    46.2389  -32.0597
            60  O2a O    47.1546  -33.6500
            61  O1a O    46.2380  -33.1179
            62  C1a C    47.6129  -33.9146
BOND        68
            1    10  30 1 #Down
            2     1  14 1
            3    11  31 1 #Down
            4    14  12 1
            5    21  32 1
            6    12   7 1 #Up
            7    24  33 1 #Down
            8     7   8 1
            9    26  34 1 #Up
            10    1   2 1 #Down
            11   27  35 1
            12   15  16 1
            13   22  36 2
            14   22  17 1
            15    4  37 1 #Down
            16   15  17 1 #Up
            17    3  38 1 #Up
            18    2   3 1
            19   38  39 1
            20    3   4 1
            21   38  40 1
            22   18  19 2
            23   32  41 1
            24   25  41 1
            25   19  20 1
            26   34  42 1
            27    4   5 1
            28    8   9 2
            29    9  10 1
            30   20  21 2
            31   21  24 1
            32   23  22 1 #Down
            33   43  44 1
            34   44  45 1
            35   45  46 1
            36   46  47 1
            37   47  48 1
            38   48  43 1
            39   10  11 1
            40   43  49 1 #Down
            41   11  18 1
            42   45  50 1 #Down
            43    5   6 2
            44   44  51 1 #Up
            45    1   6 1 #Up
            46   50  52 1
            47   47  30 1 #Up
            48   57  51 1 #Up
            49   12  16 1
            50   23  24 1
            51   24  25 1
            52   25  26 1
            53   26  27 1
            54   27  28 2
            55   53  54 1
            56   54  55 1
            57   55  56 1
            58   56  57 1
            59   57  58 1
            60   58  53 1
            61   28  23 1
            62   53  59 1 #Down
            63   15  13 1
            64   55  60 1 #Down
            65    9  29 1
            66   54  61 1 #Up
            67   13   1 1
            68   60  62 1


entry: C11969
name: --- - 6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''2a'' aglycone
formula: C34H50O8
kcf:
ATOM        42
            1   C1z C    20.0500   -3.7000
            2   O2x O    20.5042   -3.9625
            3   C1y C    20.9586   -3.7004
            4   C1y C    20.9588   -3.1759
            5   C1y C    20.5047   -2.9134
            6   C1x C    20.0502   -3.1754
            7   C1x C    18.6787   -3.4375
            8   C2x C    18.2208   -3.7000
            9   C2y C    17.7626   -3.4354
            10  C1y C    17.3043   -3.7000
            11  C1y C    17.3043   -4.2292
            12  C1y C    19.1365   -3.7000
            13  C1x C    20.0508   -4.2331
            14  O2x O    19.5959   -3.4374
            15  C1y C    19.5914   -4.4957
            16  C1x C    19.1371   -4.2301
            17  O7x O    19.5885   -5.0219
            18  C2x C    17.7638   -4.4930
            19  C2x C    17.7638   -5.0207
            20  C2x C    18.2201   -5.2816
            21  C2y C    18.2172   -5.8085
            22  C7x C    19.1326   -5.2867
            23  C1y C    19.1297   -5.8135
            24  C1z C    18.6737   -6.0725
            25  C1x C    18.6701   -6.5968
            26  C5x C    19.1223   -6.8621
            27  C2y C    19.5782   -6.6032
            28  C2x C    19.5819   -6.0788
            29  C1a C    17.7626   -2.9062
            30  O1a O    16.8460   -3.4354
            31  C1a C    16.8463   -4.4943
            32  C1a C    17.7581   -6.0716
            33  O1a O    18.6667   -5.5417
            34  O5x O    19.1186   -7.3913
            35  C1a C    20.0346   -6.8710
            36  O7x O    18.6747   -5.0214
            37  C1a C    21.4172   -2.9115
            38  C1c C    21.4167   -3.9652
            39  C1a C    21.4165   -4.4944
            40  C1b C    21.8751   -3.7009
            41  C1a C    22.3333   -3.9657
            42  O1a O    20.5049   -2.3842
BOND        45
            1     4   5 1
            2     8   9 2
            3     9  10 1
            4    20  21 2
            5    21  24 1
            6    23  22 1 #Down
            7    10  11 1
            8    11  18 1
            9     5   6 1
            10    1   6 1 #Up
            11   12  16 1
            12   23  24 1
            13   24  25 1
            14   25  26 1
            15   26  27 1
            16   27  28 2
            17   28  23 1
            18   15  13 1
            19    9  29 1
            20   13   1 1
            21   10  30 1 #Down
            22    1  14 1
            23   11  31 1 #Down
            24   14  12 1
            25   21  32 1
            26   12   7 1 #Up
            27   24  33 1 #Down
            28    7   8 1
            29   26  34 2
            30    1   2 1 #Down
            31   27  35 1
            32   15  16 1
            33   22  36 2
            34   22  17 1
            35    4  37 1 #Down
            36   15  17 1 #Up
            37    3  38 1 #Up
            38    2   3 1
            39   38  39 1
            40    3   4 1
            41   38  40 1
            42   18  19 2
            43   40  41 1
            44   19  20 1
            45    5  42 1 #Down


entry: C11970
name: --- - 5-Oxoavermectin ''2a'' aglycone
formula: C34H48O9
kcf:
ATOM        43
            1   C1z C    20.0500  -11.5542
            2   O2x O    20.5042  -11.8167
            3   C1y C    20.9586  -11.5546
            4   C1y C    20.9588  -11.0300
            5   C1y C    20.5047  -10.7675
            6   C1x C    20.0502  -11.0296
            7   C1x C    18.6787  -11.2917
            8   C2x C    18.2208  -11.5542
            9   C2y C    17.7626  -11.2896
            10  C1y C    17.3043  -11.5542
            11  C1y C    17.3043  -12.0833
            12  C1y C    19.1365  -11.5542
            13  C1x C    20.0508  -12.0872
            14  O2x O    19.5959  -11.2915
            15  C1y C    19.5914  -12.3499
            16  C1x C    19.1371  -12.0842
            17  O7x O    19.5885  -12.8761
            18  C2x C    17.7638  -12.3471
            19  C2x C    17.7638  -12.8748
            20  C2x C    18.2201  -13.1358
            21  C2y C    18.2172  -13.6626
            22  C7x C    19.1326  -13.1408
            23  C1y C    19.1297  -13.6677
            24  C1z C    18.6737  -13.9266
            25  C1y C    18.6701  -14.4510
            26  C5x C    19.1223  -14.7163
            27  C2y C    19.5782  -14.4573
            28  C2x C    19.5819  -13.9330
            29  C1a C    17.7626  -10.7604
            30  O1a O    16.8460  -11.2896
            31  C1a C    16.8463  -12.3485
            32  C1x C    17.7581  -13.9258
            33  O1a O    18.6667  -13.3958
            34  O5x O    19.1186  -15.2455
            35  C1a C    20.0346  -14.7251
            36  O7x O    18.6747  -12.8756
            37  C1a C    21.4172  -10.7657
            38  C1c C    21.4167  -11.8194
            39  C1a C    21.4165  -12.3486
            40  C1b C    21.8751  -11.5550
            41  C1a C    22.3333  -11.8198
            42  O2x O    17.7500  -14.4542
            43  O1a O    20.5049  -10.2384
BOND        47
            1     9  10 1
            2    20  21 2
            3    21  24 1
            4    23  22 1 #Down
            5    10  11 1
            6    11  18 1
            7     5   6 1
            8     1   6 1 #Up
            9    12  16 1
            10   23  24 1
            11   24  25 1
            12   25  26 1
            13   26  27 1
            14   27  28 2
            15   28  23 1
            16   15  13 1
            17    9  29 1
            18   13   1 1
            19   10  30 1 #Down
            20    1  14 1
            21   11  31 1 #Down
            22   14  12 1
            23   21  32 1
            24   12   7 1 #Up
            25   24  33 1 #Down
            26    7   8 1
            27   26  34 2
            28    1   2 1 #Down
            29   27  35 1
            30   15  16 1
            31   22  36 2
            32   22  17 1
            33    4  37 1 #Down
            34   15  17 1 #Up
            35    3  38 1 #Up
            36    2   3 1
            37   38  39 1
            38    3   4 1
            39   38  40 1
            40   18  19 2
            41   40  41 1
            42   19  20 1
            43   32  42 1
            44   25  42 1
            45    4   5 1
            46    5  43 1 #Down
            47    8   9 2


entry: C11971
name: --- - Avermectin B2a aglycone
formula: C34H50O9
kcf:
ATOM        43
            1   C1z C    20.9458  -20.3792
            2   O2x O    21.4000  -20.6417
            3   C1y C    21.8544  -20.3796
            4   C1y C    21.8547  -19.8550
            5   C1y C    21.4005  -19.5925
            6   C1x C    20.9461  -19.8546
            7   C1x C    19.5745  -20.1167
            8   C2x C    19.1167  -20.3792
            9   C2y C    18.6584  -20.1146
            10  C1y C    18.2001  -20.3792
            11  C1y C    18.2001  -20.9083
            12  C1y C    20.0324  -20.3792
            13  C1x C    20.9466  -20.9122
            14  O2x O    20.4918  -20.1165
            15  C1y C    20.4872  -21.1749
            16  C1x C    20.0330  -20.9092
            17  O7x O    20.4843  -21.7011
            18  C2x C    18.6596  -21.1721
            19  C2x C    18.6596  -21.6998
            20  C2x C    19.1159  -21.9608
            21  C2y C    19.1130  -22.4876
            22  C7x C    20.0284  -21.9658
            23  C1y C    20.0255  -22.4927
            24  C1z C    19.5696  -22.7516
            25  C1y C    19.5659  -23.2760
            26  C1y C    20.0181  -23.5413
            27  C2y C    20.4740  -23.2823
            28  C2x C    20.4777  -22.7580
            29  C1a C    18.6584  -19.5854
            30  O1a O    17.7419  -20.1146
            31  C1a C    17.7422  -21.1735
            32  C1x C    18.6539  -22.7508
            33  O1a O    19.5625  -22.2208
            34  O1a O    20.0144  -24.0705
            35  C1a C    20.9305  -23.5501
            36  O7x O    19.5705  -21.7006
            37  C1a C    22.3131  -19.5907
            38  C1c C    22.3126  -20.6444
            39  C1a C    22.3123  -21.1736
            40  C1b C    22.7710  -20.3800
            41  C1a C    23.2291  -20.6448
            42  O2x O    18.6458  -23.2792
            43  O1a O    21.4007  -19.0634
BOND        47
            1     9  10 1
            2    20  21 2
            3    21  24 1
            4    23  22 1 #Down
            5    10  11 1
            6    11  18 1
            7     5   6 1
            8     1   6 1 #Up
            9    12  16 1
            10   23  24 1
            11   24  25 1
            12   25  26 1
            13   26  27 1
            14   27  28 2
            15   28  23 1
            16   15  13 1
            17    9  29 1
            18   13   1 1
            19   10  30 1 #Down
            20    1  14 1
            21   11  31 1 #Down
            22   14  12 1
            23   21  32 1
            24   12   7 1 #Up
            25   24  33 1 #Down
            26    7   8 1
            27   26  34 1 #Up
            28    1   2 1 #Down
            29   27  35 1
            30   15  16 1
            31   22  36 2
            32   22  17 1
            33    4  37 1 #Down
            34   15  17 1 #Up
            35    3  38 1 #Up
            36    2   3 1
            37   38  39 1
            38    3   4 1
            39   38  40 1
            40   18  19 2
            41   40  41 1
            42   19  20 1
            43   32  42 1
            44   25  42 1
            45    4   5 1
            46    5  43 1 #Down
            47    8   9 2


entry: C11972
name: --- - Avermectin A2a aglycone
formula: C35H52O9
kcf:
ATOM        44
            1   C1z C    21.0667  -28.8500
            2   O2x O    21.5208  -29.1125
            3   C1y C    21.9752  -28.8504
            4   C1y C    21.9755  -28.3259
            5   C1y C    21.5213  -28.0634
            6   C1x C    21.0669  -28.3254
            7   C1x C    19.6954  -28.5875
            8   C2x C    19.2375  -28.8500
            9   C2y C    18.7792  -28.5854
            10  C1y C    18.3210  -28.8500
            11  C1y C    18.3210  -29.3792
            12  C1y C    20.1532  -28.8500
            13  C1x C    21.0675  -29.3831
            14  O2x O    20.6126  -28.5874
            15  C1y C    20.6081  -29.6457
            16  C1x C    20.1538  -29.3801
            17  O7x O    20.6052  -30.1719
            18  C2x C    18.7805  -29.6430
            19  C2x C    18.7804  -30.1707
            20  C2x C    19.2367  -30.4316
            21  C2y C    19.2338  -30.9585
            22  C7x C    20.1492  -30.4367
            23  C1y C    20.1463  -30.9635
            24  C1z C    19.6904  -31.2225
            25  C1y C    19.6867  -31.7468
            26  C1y C    20.1390  -32.0122
            27  C2y C    20.5949  -31.7532
            28  C2x C    20.5986  -31.2288
            29  C1a C    18.7792  -28.0562
            30  O1a O    17.8627  -28.5854
            31  C1a C    17.8630  -29.6443
            32  C1x C    18.7748  -31.2216
            33  O1a O    19.6833  -30.6917
            34  O2a O    20.1353  -32.5413
            35  C1a C    21.0513  -32.0210
            36  O7x O    19.6914  -30.1714
            37  C1a C    22.4339  -28.0615
            38  C1c C    22.4334  -29.1152
            39  C1a C    22.4331  -29.6444
            40  C1b C    22.8918  -28.8509
            41  C1a C    23.3499  -29.1157
            42  O2x O    18.7667  -31.7500
            43  C1a C    20.5917  -32.8091
            44  O1a O    21.5216  -27.5342
BOND        48
            1    20  21 2
            2    21  24 1
            3    23  22 1 #Down
            4    10  11 1
            5    11  18 1
            6     5   6 1
            7     1   6 1 #Up
            8    12  16 1
            9    23  24 1
            10   24  25 1
            11   25  26 1
            12   26  27 1
            13   27  28 2
            14   28  23 1
            15   15  13 1
            16    9  29 1
            17   13   1 1
            18   10  30 1 #Down
            19    1  14 1
            20   11  31 1 #Down
            21   14  12 1
            22   21  32 1
            23   12   7 1 #Up
            24   24  33 1 #Down
            25    7   8 1
            26   26  34 1 #Up
            27    1   2 1 #Down
            28   27  35 1
            29   15  16 1
            30   22  36 2
            31   22  17 1
            32    4  37 1 #Down
            33   15  17 1 #Up
            34    3  38 1 #Up
            35    2   3 1
            36   38  39 1
            37    3   4 1
            38   38  40 1
            39   18  19 2
            40   40  41 1
            41   19  20 1
            42   32  42 1
            43   25  42 1
            44    4   5 1
            45   34  43 1
            46    8   9 2
            47    5  44 1 #Down
            48    9  10 1


entry: C11973
name: --- - Avermectin B2a monosaccharide
formula: C41H62O12
kcf:
ATOM        53
            1   C1z C    11.5542  -20.2958
            2   O2x O    12.0083  -20.5583
            3   C1y C    12.4627  -20.2963
            4   C1y C    12.4630  -19.7717
            5   C1y C    12.0088  -19.5092
            6   C1x C    11.5544  -19.7713
            7   C1x C    10.1829  -20.0333
            8   C2x C     9.7250  -20.2958
            9   C2y C     9.2667  -20.0312
            10  C1y C     8.8085  -20.2958
            11  C1y C     8.8085  -20.8250
            12  C1y C    10.6407  -20.2958
            13  C1x C    11.5550  -20.8289
            14  O2x O    11.1001  -20.0332
            15  C1y C    11.0956  -21.0915
            16  C1x C    10.6413  -20.8259
            17  O7x O    11.0927  -21.6178
            18  C2x C     9.2680  -21.0888
            19  C2x C     9.2679  -21.6165
            20  C2x C     9.7242  -21.8775
            21  C2y C     9.7213  -22.4043
            22  C7x C    10.6367  -21.8825
            23  C1y C    10.6338  -22.4093
            24  C1z C    10.1779  -22.6683
            25  C1y C    10.1742  -23.1926
            26  C1y C    10.6265  -23.4580
            27  C2y C    11.0824  -23.1990
            28  C2x C    11.0861  -22.6747
            29  C1a C     9.2667  -19.5021
            30  O2a O     8.3502  -20.0312
            31  C1a C     8.3505  -21.0901
            32  C1x C     9.2623  -22.6675
            33  O1a O    10.1708  -22.1375
            34  O1a O    10.6228  -23.9871
            35  C1a C    11.5388  -23.4668
            36  O7x O    10.1789  -21.6172
            37  C1a C    12.9214  -19.5073
            38  C1c C    12.9209  -20.5611
            39  C1a C    12.9206  -21.0902
            40  C1b C    13.3793  -20.2967
            41  C1a C    13.8374  -20.5615
            42  O2x O     9.2542  -23.1958
            43  C1y C     6.9801  -20.2958
            44  C1y C     6.9801  -20.8250
            45  C1y C     7.4380  -21.0917
            46  C1x C     7.8958  -20.8250
            47  C1y C     7.8958  -20.2958
            48  O2x O     7.4380  -20.0333
            49  C1a C     6.5223  -20.0306
            50  O2a O     7.4380  -21.6208
            51  O1a O     6.5214  -21.0887
            52  C1a C     7.8963  -21.8854
            53  O1a O    12.0091  -18.9800
BOND        58
            1    23  24 1
            2    24  25 1
            3    25  26 1
            4    26  27 1
            5    27  28 2
            6    28  23 1
            7    15  13 1
            8     9  29 1
            9    13   1 1
            10   10  30 1 #Down
            11    1  14 1
            12   11  31 1 #Down
            13   14  12 1
            14   21  32 1
            15   12   7 1 #Up
            16   24  33 1 #Down
            17    7   8 1
            18   26  34 1 #Up
            19    1   2 1 #Down
            20   27  35 1
            21   15  16 1
            22   22  36 2
            23   22  17 1
            24    4  37 1 #Down
            25   15  17 1 #Up
            26    3  38 1 #Up
            27    2   3 1
            28   38  39 1
            29    3   4 1
            30   38  40 1
            31   18  19 2
            32   40  41 1
            33   19  20 1
            34   32  42 1
            35   25  42 1
            36    4   5 1
            37    8   9 2
            38    9  10 1
            39   20  21 2
            40   21  24 1
            41   23  22 1 #Down
            42   43  44 1
            43   44  45 1
            44   45  46 1
            45   46  47 1
            46   47  48 1
            47   48  43 1
            48   10  11 1
            49   43  49 1 #Down
            50   11  18 1
            51   45  50 1 #Down
            52    5   6 1
            53   44  51 1 #Up
            54    1   6 1 #Up
            55   50  52 1
            56   47  30 1 #Up
            57    5  53 1 #Down
            58   12  16 1


entry: C11974
name: --- - Avermectin A2a monosaccharide
formula: C42H64O12
kcf:
ATOM        54
            1   C1z C    11.8875  -29.3417
            2   O2x O    12.3417  -29.6042
            3   C1y C    12.7961  -29.3421
            4   C1y C    12.7963  -28.8175
            5   C1y C    12.3422  -28.5550
            6   C1x C    11.8877  -28.8171
            7   C1x C    10.5162  -29.0792
            8   C2x C    10.0583  -29.3417
            9   C2y C     9.6001  -29.0771
            10  C1y C     9.1418  -29.3417
            11  C1y C     9.1418  -29.8708
            12  C1y C    10.9740  -29.3417
            13  C1x C    11.8883  -29.8747
            14  O2x O    11.4334  -29.0790
            15  C1y C    11.4289  -30.1374
            16  C1x C    10.9746  -29.8717
            17  O7x O    11.4260  -30.6636
            18  C2x C     9.6013  -30.1346
            19  C2x C     9.6013  -30.6623
            20  C2x C    10.0576  -30.9233
            21  C2y C    10.0547  -31.4501
            22  C7x C    10.9701  -30.9283
            23  C1y C    10.9672  -31.4552
            24  C1z C    10.5112  -31.7141
            25  C1y C    10.5076  -32.2385
            26  C1y C    10.9598  -32.5038
            27  C2y C    11.4157  -32.2448
            28  C2x C    11.4194  -31.7205
            29  C1a C     9.6001  -28.5479
            30  O2a O     8.6835  -29.0771
            31  C1a C     8.6838  -30.1360
            32  C1x C     9.5956  -31.7133
            33  O1a O    10.5042  -31.1833
            34  O2a O    10.9561  -33.0330
            35  C1a C    11.8721  -32.5126
            36  O7x O    10.5122  -30.6631
            37  C1a C    13.2547  -28.5532
            38  C1c C    13.2542  -29.6069
            39  C1a C    13.2540  -30.1361
            40  C1b C    13.7126  -29.3425
            41  C1a C    14.1708  -29.6073
            42  O2x O     9.5875  -32.2417
            43  C1a C    11.4125  -33.3008
            44  C1y C     7.3093  -29.3417
            45  C1y C     7.3093  -29.8708
            46  C1y C     7.7671  -30.1375
            47  C1x C     8.2250  -29.8708
            48  C1y C     8.2250  -29.3417
            49  O2x O     7.7671  -29.0792
            50  C1a C     6.8514  -29.0764
            51  O2a O     7.7671  -30.6667
            52  O1a O     6.8505  -30.1345
            53  C1a C     8.2254  -30.9312
            54  O1a O    12.3424  -28.0259
BOND        59
            1    24  25 1
            2    25  26 1
            3    26  27 1
            4    27  28 2
            5    28  23 1
            6    15  13 1
            7     9  29 1
            8    13   1 1
            9    10  30 1 #Down
            10    1  14 1
            11   11  31 1 #Down
            12   14  12 1
            13   21  32 1
            14   12   7 1 #Up
            15   24  33 1 #Down
            16    7   8 1
            17   26  34 1 #Up
            18    1   2 1 #Down
            19   27  35 1
            20   15  16 1
            21   22  36 2
            22   22  17 1
            23    4  37 1 #Down
            24   15  17 1 #Up
            25    3  38 1 #Up
            26    2   3 1
            27   38  39 1
            28    3   4 1
            29   38  40 1
            30   18  19 2
            31   40  41 1
            32   19  20 1
            33   32  42 1
            34   25  42 1
            35    4   5 1
            36   34  43 1
            37    8   9 2
            38    9  10 1
            39   20  21 2
            40   21  24 1
            41   23  22 1 #Down
            42   10  11 1
            43   44  45 1
            44   45  46 1
            45   46  47 1
            46   47  48 1
            47   48  49 1
            48   49  44 1
            49   11  18 1
            50   44  50 1 #Down
            51    5   6 1
            52   46  51 1 #Down
            53    1   6 1 #Up
            54   45  52 1 #Up
            55   51  53 1
            56   48  30 1 #Up
            57   12  16 1
            58    5  54 1 #Down
            59   23  24 1


entry: C11975
name: --- - Avermectin B2a
formula: C48H74O15
kcf:
ATOM        63
            1   C1y C    -5.2856  -21.4123
            2   C1y C    -5.2856  -21.9415
            3   C1y C    -4.8277  -22.2082
            4   C1x C    -4.3698  -21.9415
            5   C1y C    -4.3698  -21.4123
            6   O2x O    -4.8277  -21.1498
            7   C1a C    -5.7434  -21.1470
            8   O2a O    -4.8277  -22.7373
            9   O1a O    -5.7443  -22.2052
            10  C1a C    -4.3694  -23.0019
            11  O2a O    -3.9120  -21.1470
            12  C1z C     1.1208  -20.3542
            13  O2x O     1.5750  -20.6167
            14  C1y C     2.0294  -20.3546
            15  C1y C     2.0297  -19.8300
            16  C1y C     1.5755  -19.5675
            17  C1x C     1.1211  -19.8296
            18  C1x C    -0.2505  -20.0917
            19  C2x C    -0.7083  -20.3542
            20  C2y C    -1.1666  -20.0896
            21  C1y C    -1.6249  -20.3542
            22  C1y C    -1.6249  -20.8833
            23  C1y C     0.2074  -20.3542
            24  C1x C     1.1216  -20.8872
            25  O2x O     0.6668  -20.0915
            26  C1y C     0.6622  -21.1499
            27  C1x C     0.2080  -20.8842
            28  O7x O     0.6593  -21.6761
            29  C2x C    -1.1654  -21.1471
            30  C2x C    -1.1654  -21.6748
            31  C2x C    -0.7091  -21.9358
            32  C2y C    -0.7120  -22.4626
            33  C7x C     0.2034  -21.9408
            34  C1y C     0.2005  -22.4677
            35  C1z C    -0.2554  -22.7266
            36  C1y C    -0.2591  -23.2510
            37  C1y C     0.1931  -23.5163
            38  C2y C     0.6491  -23.2573
            39  C2x C     0.6527  -22.7330
            40  C1a C    -1.1666  -19.5604
            41  O2a O    -2.0831  -20.0896
            42  C1a C    -2.0828  -21.1485
            43  C1x C    -1.1711  -22.7258
            44  O1a O    -0.2625  -22.1958
            45  O1a O     0.1894  -24.0455
            46  C1a C     1.1055  -23.5251
            47  O7x O    -0.2545  -21.6756
            48  C1a C     2.4881  -19.5657
            49  C1c C     2.4876  -20.6194
            50  C1a C     2.4873  -21.1486
            51  C1b C     2.9460  -20.3550
            52  C1a C     3.4041  -20.6198
            53  O2x O    -1.1792  -23.2542
            54  C1y C    -3.4532  -20.3542
            55  C1y C    -3.4532  -20.8833
            56  C1y C    -2.9954  -21.1500
            57  C1x C    -2.5375  -20.8833
            58  C1y C    -2.5375  -20.3542
            59  O2x O    -2.9954  -20.0917
            60  C1a C    -3.9111  -20.0889
            61  O2a O    -2.9954  -21.6792
            62  C1a C    -2.5371  -21.9438
            63  O1a O     1.5757  -19.0384
BOND        69
            1    13  14 1
            2    14  15 1
            3    15  16 1
            4    31  32 2
            5    32  35 1
            6    34  33 1 #Down
            7    16  17 1
            8    12  17 1 #Up
            9     2   3 1
            10   23  18 1 #Up
            11   18  19 1
            12    2   9 1 #Up
            13   34  35 1
            14   35  36 1
            15   36  37 1
            16   37  38 1
            17   38  39 2
            18   39  34 1
            19    3   4 1
            20   20  40 1
            21    8  10 1
            22   21  41 1 #Down
            23    4   5 1
            24   22  42 1 #Down
            25   19  20 2
            26   32  43 1
            27   20  21 1
            28   35  44 1 #Down
            29   21  22 1
            30   37  45 1 #Up
            31   22  29 1
            32   38  46 1
            33    5  11 1 #Up
            34   33  47 2
            35    5   6 1
            36   15  48 1 #Down
            37    6   1 1
            38   14  49 1 #Up
            39   23  27 1
            40   49  50 1
            41   26  24 1
            42   49  51 1
            43   24  12 1
            44   51  52 1
            45   12  25 1
            46   43  53 1
            47   36  53 1
            48   25  23 1
            49    1   7 1 #Down
            50    1   2 1
            51   26  27 1
            52   33  28 1
            53   54  55 1
            54   55  56 1
            55   56  57 1
            56   57  58 1
            57   58  59 1
            58   59  54 1
            59   26  28 1 #Up
            60   54  60 1 #Down
            61    3   8 1 #Down
            62   56  61 1 #Down
            63   55  11 1 #Up
            64   12  13 1 #Down
            65   61  62 1
            66   58  41 1 #Up
            67   29  30 2
            68   16  63 1 #Down
            69   30  31 1


entry: C11976
name: --- - Avermectin A2a
formula: C49H76O15
kcf:
ATOM        64
            1   C1y C    -4.9574  -30.4542
            2   C1y C    -4.9574  -30.9833
            3   C1y C    -4.4995  -31.2500
            4   C1x C    -4.0417  -30.9833
            5   C1y C    -4.0417  -30.4542
            6   O2x O    -4.4995  -30.1917
            7   C1a C    -5.4152  -30.1889
            8   O2a O    -4.4995  -31.7792
            9   O1a O    -5.4161  -31.2470
            10  C1a C    -4.0412  -32.0438
            11  C1z C     1.4542  -29.4000
            12  O2x O     1.9083  -29.6625
            13  C1y C     2.3627  -29.4004
            14  C1y C     2.3630  -28.8759
            15  C1y C     1.9088  -28.6134
            16  C1x C     1.4544  -28.8754
            17  C1x C     0.0829  -29.1375
            18  C2x C    -0.3750  -29.4000
            19  C2y C    -0.8333  -29.1354
            20  C1y C    -1.2915  -29.4000
            21  C1y C    -1.2915  -29.9292
            22  C1y C     0.5407  -29.4000
            23  C1x C     1.4550  -29.9331
            24  O2x O     1.0001  -29.1374
            25  C1y C     0.9956  -30.1957
            26  C1x C     0.5413  -29.9301
            27  O7x O     0.9927  -30.7219
            28  C2x C    -0.8320  -30.1930
            29  C2x C    -0.8321  -30.7207
            30  C2x C    -0.3758  -30.9816
            31  C2y C    -0.3787  -31.5085
            32  C7x C     0.5367  -30.9867
            33  C1y C     0.5338  -31.5135
            34  C1z C     0.0779  -31.7725
            35  C1y C     0.0742  -32.2968
            36  C1y C     0.5265  -32.5622
            37  C2y C     0.9824  -32.3032
            38  C2x C     0.9861  -31.7788
            39  C1a C    -0.8333  -28.6063
            40  O2a O    -1.7498  -29.1354
            41  C1a C    -1.7495  -30.1943
            42  C1x C    -0.8377  -31.7716
            43  O1a O     0.0708  -31.2417
            44  O2a O     0.5228  -33.0913
            45  C1a C     1.4388  -32.5710
            46  O7x O     0.0789  -30.7214
            47  C1a C     2.8214  -28.6115
            48  C1c C     2.8209  -29.6652
            49  C1a C     2.8206  -30.1944
            50  C1b C     3.2793  -29.4009
            51  C1a C     3.7374  -29.6657
            52  O2x O    -0.8458  -32.3000
            53  C1a C     0.9792  -33.3591
            54  C1y C    -3.1240  -29.4000
            55  C1y C    -3.1240  -29.9292
            56  C1y C    -2.6662  -30.1958
            57  C1x C    -2.2083  -29.9292
            58  C1y C    -2.2083  -29.4000
            59  O2x O    -2.6662  -29.1375
            60  C1a C    -3.5819  -29.1347
            61  O2a O    -2.6662  -30.7250
            62  O2a O    -3.5828  -30.1929
            63  C1a C    -2.2079  -30.9896
            64  O1a O     1.9091  -28.0842
BOND        70
            1    30  31 2
            2    31  34 1
            3    33  32 1 #Down
            4    11  16 1 #Up
            5     3   8 1 #Down
            6    22  17 1 #Up
            7    17  18 1
            8     2   3 1
            9     2   9 1 #Up
            10   33  34 1
            11   34  35 1
            12   35  36 1
            13   36  37 1
            14   37  38 2
            15   38  33 1
            16    3   4 1
            17   19  39 1
            18    8  10 1
            19   20  40 1 #Down
            20   18  19 2
            21   21  41 1 #Down
            22   19  20 1
            23   31  42 1
            24   20  21 1
            25   34  43 1 #Down
            26   21  28 1
            27   36  44 1 #Up
            28    4   5 1
            29   37  45 1
            30    5   6 1
            31   32  46 2
            32    6   1 1
            33   14  47 1 #Down
            34   22  26 1
            35   13  48 1 #Up
            36   25  23 1
            37   48  49 1
            38   23  11 1
            39   48  50 1
            40   11  24 1
            41   50  51 1
            42   24  22 1
            43   42  52 1
            44   35  52 1
            45   44  53 1
            46    1   7 1 #Down
            47    1   2 1
            48   25  26 1
            49   32  27 1
            50   25  27 1 #Up
            51   11  12 1 #Down
            52   54  55 1
            53   55  56 1
            54   56  57 1
            55   57  58 1
            56   58  59 1
            57   59  54 1
            58   12  13 1
            59   54  60 1 #Down
            60   28  29 2
            61   56  61 1 #Down
            62   29  30 1
            63   55  62 1 #Up
            64   13  14 1
            65   61  63 1
            66   58  40 1 #Up
            67   14  15 1
            68   15  64 1 #Down
            69   15  16 1
            70    5  62 1 #Up


entry: C11977
name: --- - 6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''1a'' aglycone
formula: C34H48O7
kcf:
ATOM        41
            1   C1z C    28.9458   -3.3083
            2   O2x O    29.4000   -3.5708
            3   C1y C    29.8544   -3.3088
            4   C1y C    29.8547   -2.7842
            5   C2x C    29.4005   -2.5217
            6   C2x C    28.9461   -2.7838
            7   C1x C    27.5745   -3.0458
            8   C2x C    27.1167   -3.3083
            9   C2y C    26.6584   -3.0438
            10  C1y C    26.2001   -3.3083
            11  C1y C    26.2001   -3.8375
            12  C1y C    28.0324   -3.3083
            13  C1x C    28.9466   -3.8414
            14  O2x O    28.4918   -3.0457
            15  C1y C    28.4872   -4.1040
            16  C1x C    28.0330   -3.8384
            17  O7x O    28.4843   -4.6303
            18  C2x C    26.6596   -4.1013
            19  C2x C    26.6596   -4.6290
            20  C2x C    27.1159   -4.8900
            21  C2y C    27.1130   -5.4168
            22  C7x C    28.0284   -4.8950
            23  C1y C    28.0255   -5.4218
            24  C1z C    27.5696   -5.6808
            25  C1x C    27.5659   -6.2051
            26  C5x C    28.0181   -6.4705
            27  C2y C    28.4741   -6.2115
            28  C2x C    28.4777   -5.6872
            29  C1a C    26.6584   -2.5146
            30  O1a O    25.7419   -3.0438
            31  C1a C    25.7422   -4.1026
            32  C1a C    26.6539   -5.6800
            33  O1a O    27.5625   -5.1500
            34  O5x O    28.0144   -6.9996
            35  C1a C    28.9305   -6.4793
            36  O7x O    27.5705   -4.6297
            37  C1a C    30.3131   -2.5198
            38  C1c C    30.3126   -3.5736
            39  C1a C    30.3123   -4.1027
            40  C1b C    30.7710   -3.3092
            41  C1a C    31.2291   -3.5740
BOND        44
            1    19  20 1
            2     4   5 1
            3     8   9 2
            4     9  10 1
            5    20  21 2
            6    21  24 1
            7    23  22 1 #Down
            8    10  11 1
            9    11  18 1
            10    5   6 2
            11    1   6 1 #Up
            12   12  16 1
            13   23  24 1
            14   24  25 1
            15   25  26 1
            16   26  27 1
            17   27  28 2
            18   28  23 1
            19   15  13 1
            20    9  29 1
            21   13   1 1
            22   10  30 1 #Down
            23    1  14 1
            24   11  31 1 #Down
            25   14  12 1
            26   21  32 1
            27   12   7 1 #Up
            28   24  33 1 #Down
            29    7   8 1
            30   26  34 2
            31    1   2 1 #Down
            32   27  35 1
            33   15  16 1
            34   22  36 2
            35   22  17 1
            36    4  37 1 #Down
            37   15  17 1 #Up
            38    3  38 1 #Up
            39    2   3 1
            40   38  39 1
            41    3   4 1
            42   38  40 1
            43   18  19 2
            44   40  41 1


entry: C11978
name: --- - 5-Oxoavermectin ''1a'' aglycone
formula: C34H46O8
kcf:
ATOM        42
            1   C1z C    29.0083  -11.4583
            2   O2x O    29.4625  -11.7208
            3   C1y C    29.9169  -11.4588
            4   C1y C    29.9172  -10.9342
            5   C2x C    29.4630  -10.6717
            6   C2x C    29.0086  -10.9338
            7   C1x C    27.6370  -11.1958
            8   C2x C    27.1792  -11.4583
            9   C2y C    26.7209  -11.1937
            10  C1y C    26.2626  -11.4583
            11  C1y C    26.2626  -11.9875
            12  C1y C    28.0949  -11.4583
            13  C1x C    29.0091  -11.9914
            14  O2x O    28.5543  -11.1957
            15  C1y C    28.5497  -12.2540
            16  C1x C    28.0955  -11.9884
            17  O7x O    28.5468  -12.7803
            18  C2x C    26.7221  -12.2513
            19  C2x C    26.7221  -12.7790
            20  C2x C    27.1784  -13.0400
            21  C2y C    27.1755  -13.5668
            22  C7x C    28.0909  -13.0450
            23  C1y C    28.0880  -13.5718
            24  C1z C    27.6321  -13.8308
            25  C1y C    27.6284  -14.3551
            26  C5x C    28.0806  -14.6205
            27  C2y C    28.5366  -14.3615
            28  C2x C    28.5402  -13.8372
            29  C1a C    26.7209  -10.6646
            30  O1a O    25.8044  -11.1937
            31  C1a C    25.8047  -12.2526
            32  C1x C    26.7164  -13.8300
            33  O1a O    27.6250  -13.3000
            34  O5x O    28.0769  -15.1496
            35  C1a C    28.9930  -14.6293
            36  O7x O    27.6330  -12.7797
            37  C1a C    30.3756  -10.6698
            38  C1c C    30.3751  -11.7236
            39  C1a C    30.3748  -12.2527
            40  C1b C    30.8335  -11.4592
            41  C1a C    31.2916  -11.7240
            42  O2x O    26.7083  -14.3583
BOND        46
            1     8   9 2
            2     9  10 1
            3    20  21 2
            4    21  24 1
            5    23  22 1 #Down
            6    10  11 1
            7    11  18 1
            8     5   6 2
            9     1   6 1 #Up
            10   12  16 1
            11   23  24 1
            12   24  25 1
            13   25  26 1
            14   26  27 1
            15   27  28 2
            16   28  23 1
            17   15  13 1
            18    9  29 1
            19   13   1 1
            20   10  30 1 #Down
            21    1  14 1
            22   11  31 1 #Down
            23   14  12 1
            24   21  32 1
            25   12   7 1 #Up
            26   24  33 1 #Down
            27    7   8 1
            28   26  34 2
            29    1   2 1 #Down
            30   27  35 1
            31   15  16 1
            32   22  36 2
            33   22  17 1
            34    4  37 1 #Down
            35   15  17 1 #Up
            36    3  38 1 #Up
            37    2   3 1
            38   38  39 1
            39    3   4 1
            40   38  40 1
            41   18  19 2
            42   40  41 1
            43   19  20 1
            44   32  42 1
            45   25  42 1
            46    4   5 1


entry: C11979
name: --- - Avermectin B1a aglycone
formula: C34H48O8
kcf:
ATOM        42
            1   C1z C    29.1167  -20.2750
            2   O2x O    29.5708  -20.5375
            3   C1y C    30.0252  -20.2754
            4   C1y C    30.0255  -19.7509
            5   C2x C    29.5713  -19.4884
            6   C2x C    29.1169  -19.7504
            7   C1x C    27.7454  -20.0125
            8   C2x C    27.2875  -20.2750
            9   C2y C    26.8292  -20.0104
            10  C1y C    26.3710  -20.2750
            11  C1y C    26.3710  -20.8042
            12  C1y C    28.2032  -20.2750
            13  C1x C    29.1175  -20.8081
            14  O2x O    28.6626  -20.0124
            15  C1y C    28.6581  -21.0707
            16  C1x C    28.2038  -20.8051
            17  O7x O    28.6552  -21.5969
            18  C2x C    26.8305  -21.0680
            19  C2x C    26.8304  -21.5957
            20  C2x C    27.2867  -21.8566
            21  C2y C    27.2838  -22.3835
            22  C7x C    28.1992  -21.8617
            23  C1y C    28.1963  -22.3885
            24  C1z C    27.7404  -22.6475
            25  C1y C    27.7367  -23.1718
            26  C1y C    28.1890  -23.4371
            27  C2y C    28.6449  -23.1782
            28  C2x C    28.6486  -22.6538
            29  C1a C    26.8292  -19.4812
            30  O1a O    25.9127  -20.0104
            31  C1a C    25.9130  -21.0693
            32  C1x C    26.8248  -22.6466
            33  O1a O    27.7333  -22.1167
            34  O1a O    28.1853  -23.9663
            35  C1a C    29.1013  -23.4460
            36  O7x O    27.7414  -21.5964
            37  C1a C    30.4839  -19.4865
            38  C1c C    30.4834  -20.5402
            39  C1a C    30.4831  -21.0694
            40  C1b C    30.9418  -20.2759
            41  C1a C    31.3999  -20.5407
            42  O2x O    26.8167  -23.1750
BOND        46
            1     8   9 2
            2     9  10 1
            3    20  21 2
            4    21  24 1
            5    23  22 1 #Down
            6    10  11 1
            7    11  18 1
            8     5   6 2
            9     1   6 1 #Up
            10   12  16 1
            11   23  24 1
            12   24  25 1
            13   25  26 1
            14   26  27 1
            15   27  28 2
            16   28  23 1
            17   15  13 1
            18    9  29 1
            19   13   1 1
            20   10  30 1 #Down
            21    1  14 1
            22   11  31 1 #Down
            23   14  12 1
            24   21  32 1
            25   12   7 1 #Up
            26   24  33 1 #Down
            27    7   8 1
            28   26  34 1 #Up
            29    1   2 1 #Down
            30   27  35 1
            31   15  16 1
            32   22  36 2
            33   22  17 1
            34    4  37 1 #Down
            35   15  17 1 #Up
            36    3  38 1 #Up
            37    2   3 1
            38   38  39 1
            39    3   4 1
            40   38  40 1
            41   18  19 2
            42   40  41 1
            43   19  20 1
            44   32  42 1
            45   25  42 1
            46    4   5 1


entry: C11980
name: --- - Avermectin A1a aglycone
formula: C35H50O8
kcf:
ATOM        43
            1   C1z C    28.9667  -28.8708
            2   O2x O    29.4208  -29.1333
            3   C1y C    29.8752  -28.8713
            4   C1y C    29.8755  -28.3467
            5   C2x C    29.4213  -28.0842
            6   C2x C    28.9669  -28.3463
            7   C1x C    27.5954  -28.6083
            8   C2x C    27.1375  -28.8708
            9   C2y C    26.6792  -28.6063
            10  C1y C    26.2210  -28.8708
            11  C1y C    26.2210  -29.4000
            12  C1y C    28.0532  -28.8708
            13  C1x C    28.9675  -29.4039
            14  O2x O    28.5126  -28.6082
            15  C1y C    28.5081  -29.6665
            16  C1x C    28.0538  -29.4009
            17  O7x O    28.5052  -30.1928
            18  C2x C    26.6805  -29.6638
            19  C2x C    26.6804  -30.1915
            20  C2x C    27.1367  -30.4525
            21  C2y C    27.1338  -30.9793
            22  C7x C    28.0492  -30.4575
            23  C1y C    28.0463  -30.9843
            24  C1z C    27.5904  -31.2433
            25  C1y C    27.5867  -31.7676
            26  C1y C    28.0390  -32.0330
            27  C2y C    28.4949  -31.7740
            28  C2x C    28.4986  -31.2497
            29  C1a C    26.6792  -28.0771
            30  O1a O    25.7627  -28.6063
            31  C1a C    25.7630  -29.6651
            32  C1x C    26.6748  -31.2425
            33  O1a O    27.5833  -30.7125
            34  O2a O    28.0353  -32.5621
            35  C1a C    28.9513  -32.0418
            36  O7x O    27.5914  -30.1922
            37  C1a C    30.3339  -28.0823
            38  C1c C    30.3334  -29.1361
            39  C1a C    30.3331  -29.6652
            40  C1b C    30.7918  -28.8717
            41  C1a C    31.2499  -29.1365
            42  O2x O    26.6667  -31.7708
            43  C1a C    28.4917  -32.8299
BOND        47
            1     9  10 1
            2    20  21 2
            3    21  24 1
            4    23  22 1 #Down
            5    10  11 1
            6    11  18 1
            7     5   6 2
            8     1   6 1 #Up
            9    12  16 1
            10   23  24 1
            11   24  25 1
            12   25  26 1
            13   26  27 1
            14   27  28 2
            15   28  23 1
            16   15  13 1
            17    9  29 1
            18   13   1 1
            19   10  30 1 #Down
            20    1  14 1
            21   11  31 1 #Down
            22   14  12 1
            23   21  32 1
            24   12   7 1 #Up
            25   24  33 1 #Down
            26    7   8 1
            27   26  34 1 #Up
            28    1   2 1 #Down
            29   27  35 1
            30   15  16 1
            31   22  36 2
            32   22  17 1
            33    4  37 1 #Down
            34   15  17 1 #Up
            35    3  38 1 #Up
            36    2   3 1
            37   38  39 1
            38    3   4 1
            39   38  40 1
            40   18  19 2
            41   40  41 1
            42   19  20 1
            43   32  42 1
            44   25  42 1
            45    4   5 1
            46   34  43 1
            47    8   9 2


entry: C11981
name: --- - Avermectin B1a monosaccharide
formula: C41H60O11
kcf:
ATOM        52
            1   C1z C    40.3375  -20.1542
            2   O2x O    40.7917  -20.4167
            3   C1y C    41.2461  -20.1546
            4   C1y C    41.2463  -19.6300
            5   C2x C    40.7922  -19.3675
            6   C2x C    40.3377  -19.6296
            7   C1x C    38.9662  -19.8917
            8   C2x C    38.5083  -20.1542
            9   C2y C    38.0501  -19.8896
            10  C1y C    37.5918  -20.1542
            11  C1y C    37.5918  -20.6833
            12  C1y C    39.4240  -20.1542
            13  C1x C    40.3383  -20.6872
            14  O2x O    39.8834  -19.8915
            15  C1y C    39.8789  -20.9499
            16  C1x C    39.4246  -20.6842
            17  O7x O    39.8760  -21.4761
            18  C2x C    38.0513  -20.9471
            19  C2x C    38.0513  -21.4748
            20  C2x C    38.5076  -21.7358
            21  C2y C    38.5047  -22.2626
            22  C7x C    39.4201  -21.7408
            23  C1y C    39.4172  -22.2677
            24  C1z C    38.9612  -22.5266
            25  C1y C    38.9576  -23.0510
            26  C1y C    39.4098  -23.3163
            27  C2y C    39.8657  -23.0573
            28  C2x C    39.8694  -22.5330
            29  C1a C    38.0501  -19.3604
            30  O2a O    37.1335  -19.8896
            31  C1a C    37.1338  -20.9485
            32  C1x C    38.0456  -22.5258
            33  O1a O    38.9542  -21.9958
            34  O1a O    39.4061  -23.8455
            35  C1a C    40.3221  -23.3251
            36  O7x O    38.9622  -21.4756
            37  C1a C    41.7047  -19.3657
            38  C1c C    41.7042  -20.4194
            39  C1a C    41.7040  -20.9486
            40  C1b C    42.1626  -20.1550
            41  C1a C    42.6208  -20.4198
            42  O2x O    38.0375  -23.0542
            43  C1y C    35.7635  -20.1542
            44  C1y C    35.7635  -20.6833
            45  C1y C    36.2213  -20.9500
            46  C1x C    36.6792  -20.6833
            47  C1y C    36.6792  -20.1542
            48  O2x O    36.2213  -19.8917
            49  C1a C    35.3056  -19.8889
            50  O2a O    36.2213  -21.4792
            51  O1a O    35.3047  -20.9470
            52  C1a C    36.6796  -21.7437
BOND        57
            1    12  16 1
            2    23  24 1
            3    24  25 1
            4    25  26 1
            5    26  27 1
            6    27  28 2
            7    28  23 1
            8    15  13 1
            9     9  29 1
            10   13   1 1
            11   10  30 1 #Down
            12    1  14 1
            13   11  31 1 #Down
            14   14  12 1
            15   21  32 1
            16   12   7 1 #Up
            17   24  33 1 #Down
            18    7   8 1
            19   26  34 1 #Up
            20    1   2 1 #Down
            21   27  35 1
            22   15  16 1
            23   22  36 2
            24   22  17 1
            25    4  37 1 #Down
            26   15  17 1 #Up
            27    3  38 1 #Up
            28    2   3 1
            29   38  39 1
            30    3   4 1
            31   38  40 1
            32   18  19 2
            33   40  41 1
            34   19  20 1
            35   32  42 1
            36   25  42 1
            37    4   5 1
            38    8   9 2
            39    9  10 1
            40   20  21 2
            41   21  24 1
            42   23  22 1 #Down
            43   43  44 1
            44   44  45 1
            45   45  46 1
            46   46  47 1
            47   47  48 1
            48   48  43 1
            49   10  11 1
            50   43  49 1 #Down
            51   11  18 1
            52   45  50 1 #Down
            53    5   6 2
            54   44  51 1 #Up
            55    1   6 1 #Up
            56   50  52 1
            57   47  30 1 #Up


entry: C11982
name: --- - Avermectin A1a monosaccharide
formula: C42H62O11
kcf:
ATOM        53
            1   C1z C    40.6708  -29.2000
            2   O2x O    41.1250  -29.4625
            3   C1y C    41.5794  -29.2004
            4   C1y C    41.5797  -28.6759
            5   C2x C    41.1255  -28.4134
            6   C2x C    40.6711  -28.6754
            7   C1x C    39.2995  -28.9375
            8   C2x C    38.8417  -29.2000
            9   C2y C    38.3834  -28.9354
            10  C1y C    37.9251  -29.2000
            11  C1y C    37.9251  -29.7292
            12  C1y C    39.7574  -29.2000
            13  C1x C    40.6716  -29.7331
            14  O2x O    40.2168  -28.9374
            15  C1y C    40.2122  -29.9957
            16  C1x C    39.7580  -29.7301
            17  O7x O    40.2093  -30.5219
            18  C2x C    38.3846  -29.9930
            19  C2x C    38.3846  -30.5207
            20  C2x C    38.8409  -30.7816
            21  C2y C    38.8380  -31.3085
            22  C7x C    39.7534  -30.7867
            23  C1y C    39.7505  -31.3135
            24  C1z C    39.2946  -31.5725
            25  C1y C    39.2909  -32.0968
            26  C1y C    39.7431  -32.3622
            27  C2y C    40.1991  -32.1032
            28  C2x C    40.2027  -31.5788
            29  C1a C    38.3834  -28.4062
            30  O2a O    37.4668  -28.9354
            31  C1a C    37.4672  -29.9943
            32  C1x C    38.3789  -31.5716
            33  O1a O    39.2875  -31.0417
            34  O2a O    39.7394  -32.8913
            35  C1a C    40.6555  -32.3710
            36  O7x O    39.2955  -30.5214
            37  C1a C    42.0381  -28.4115
            38  C1c C    42.0376  -29.4652
            39  C1a C    42.0373  -29.9944
            40  C1b C    42.4960  -29.2009
            41  C1a C    42.9541  -29.4657
            42  O2x O    38.3708  -32.1000
            43  C1a C    40.1958  -33.1591
            44  C1y C    36.0926  -29.2000
            45  C1y C    36.0926  -29.7292
            46  C1y C    36.5505  -29.9958
            47  C1x C    37.0083  -29.7292
            48  C1y C    37.0083  -29.2000
            49  O2x O    36.5505  -28.9375
            50  C1a C    35.6348  -28.9347
            51  O2a O    36.5505  -30.5250
            52  O1a O    35.6339  -29.9929
            53  C1a C    37.0088  -30.7896
BOND        58
            1    23  24 1
            2    24  25 1
            3    25  26 1
            4    26  27 1
            5    27  28 2
            6    28  23 1
            7    15  13 1
            8     9  29 1
            9    13   1 1
            10   10  30 1 #Down
            11    1  14 1
            12   11  31 1 #Down
            13   14  12 1
            14   21  32 1
            15   12   7 1 #Up
            16   24  33 1 #Down
            17    7   8 1
            18   26  34 1 #Up
            19    1   2 1 #Down
            20   27  35 1
            21   15  16 1
            22   22  36 2
            23   22  17 1
            24    4  37 1 #Down
            25   15  17 1 #Up
            26    3  38 1 #Up
            27    2   3 1
            28   38  39 1
            29    3   4 1
            30   38  40 1
            31   18  19 2
            32   40  41 1
            33   19  20 1
            34   32  42 1
            35   25  42 1
            36    4   5 1
            37   34  43 1
            38    8   9 2
            39    9  10 1
            40   20  21 2
            41   21  24 1
            42   23  22 1 #Down
            43   10  11 1
            44   44  45 1
            45   45  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  44 1
            50   11  18 1
            51   44  50 1 #Down
            52    5   6 2
            53   46  51 1 #Down
            54    1   6 1 #Up
            55   45  52 1 #Up
            56   51  53 1
            57   48  30 1 #Up
            58   12  16 1


entry: C11983
name: --- - Avermectin B1a
formula: C48H72O14
kcf:
ATOM        62
            1   C1y C    46.2843  -21.3208
            2   C1y C    46.2843  -21.8500
            3   C1y C    46.7421  -22.1167
            4   C1x C    47.2000  -21.8500
            5   C1y C    47.2000  -21.3208
            6   O2x O    46.7421  -21.0583
            7   C1a C    45.8264  -21.0556
            8   O2a O    46.7421  -22.6458
            9   O1a O    45.8255  -22.1137
            10  C1a C    47.2004  -22.9104
            11  C1z C    52.6917  -20.2667
            12  O2x O    53.1458  -20.5292
            13  C1y C    53.6002  -20.2671
            14  C1y C    53.6005  -19.7425
            15  C2x C    53.1463  -19.4800
            16  C2x C    52.6919  -19.7421
            17  C1x C    51.3204  -20.0042
            18  C2x C    50.8625  -20.2667
            19  C2y C    50.4042  -20.0021
            20  C1y C    49.9460  -20.2667
            21  C1y C    49.9460  -20.7958
            22  C1y C    51.7782  -20.2667
            23  C1x C    52.6925  -20.7997
            24  O2x O    52.2376  -20.0040
            25  C1y C    52.2331  -21.0624
            26  C1x C    51.7788  -20.7967
            27  O7x O    52.2302  -21.5886
            28  C2x C    50.4055  -21.0596
            29  C2x C    50.4054  -21.5873
            30  C2x C    50.8617  -21.8483
            31  C2y C    50.8588  -22.3751
            32  C7x C    51.7742  -21.8533
            33  C1y C    51.7713  -22.3802
            34  C1z C    51.3154  -22.6391
            35  C1y C    51.3117  -23.1635
            36  C1y C    51.7640  -23.4288
            37  C2y C    52.2199  -23.1698
            38  C2x C    52.2236  -22.6455
            39  C1a C    50.4042  -19.4729
            40  O2a O    49.4877  -20.0021
            41  C1a C    49.4880  -21.0610
            42  C1x C    50.3998  -22.6383
            43  O1a O    51.3083  -22.1083
            44  O1a O    51.7603  -23.9580
            45  C1a C    52.6763  -23.4376
            46  O7x O    51.3164  -21.5881
            47  C1a C    54.0589  -19.4782
            48  C1c C    54.0584  -20.5319
            49  C1a C    54.0581  -21.0611
            50  C1b C    54.5168  -20.2675
            51  C1a C    54.9749  -20.5323
            52  O2x O    50.3917  -23.1667
            53  C1y C    48.1176  -20.2667
            54  C1y C    48.1176  -20.7958
            55  C1y C    48.5755  -21.0625
            56  C1x C    49.0333  -20.7958
            57  C1y C    49.0333  -20.2667
            58  O2x O    48.5755  -20.0042
            59  C1a C    47.6598  -20.0014
            60  O2a O    48.5755  -21.5917
            61  O2a O    47.6589  -21.0595
            62  C1a C    49.0338  -21.8562
BOND        68
            1    14  15 1
            2    15  16 2
            3    30  31 2
            4    31  34 1
            5    33  32 1 #Down
            6    11  16 1 #Up
            7     3   8 1 #Down
            8    22  17 1 #Up
            9    17  18 1
            10    2   3 1
            11    2   9 1 #Up
            12   33  34 1
            13   34  35 1
            14   35  36 1
            15   36  37 1
            16   37  38 2
            17   38  33 1
            18    3   4 1
            19   19  39 1
            20    8  10 1
            21   20  40 1 #Down
            22   18  19 2
            23   21  41 1 #Down
            24   19  20 1
            25   31  42 1
            26   20  21 1
            27   34  43 1 #Down
            28   21  28 1
            29   36  44 1 #Up
            30    4   5 1
            31   37  45 1
            32    5   6 1
            33   32  46 2
            34    6   1 1
            35   14  47 1 #Down
            36   22  26 1
            37   13  48 1 #Up
            38   25  23 1
            39   48  49 1
            40   23  11 1
            41   48  50 1
            42   11  24 1
            43   50  51 1
            44   24  22 1
            45   42  52 1
            46   35  52 1
            47    1   7 1 #Down
            48    1   2 1
            49   25  26 1
            50   32  27 1
            51   25  27 1 #Up
            52   53  54 1
            53   54  55 1
            54   55  56 1
            55   56  57 1
            56   57  58 1
            57   58  53 1
            58   11  12 1 #Down
            59   53  59 1 #Down
            60   12  13 1
            61   55  60 1 #Down
            62   28  29 2
            63   54  61 1 #Up
            64   29  30 1
            65   60  62 1
            66   57  40 1 #Up
            67   13  14 1
            68    5  61 1 #Up


entry: C11984
name: --- - Avermectin A1a
formula: C49H74O14
kcf:
ATOM        63
            1   C1y C    46.6135  -30.3667
            2   C1y C    46.6135  -30.8958
            3   C1y C    47.0713  -31.1625
            4   C1x C    47.5292  -30.8958
            5   C1y C    47.5292  -30.3667
            6   O2x O    47.0713  -30.1042
            7   C1a C    46.1556  -30.1014
            8   O2a O    47.0713  -31.6917
            9   O1a O    46.1547  -31.1595
            10  C1a C    47.5296  -31.9562
            11  C1z C    53.0250  -29.3125
            12  O2x O    53.4792  -29.5750
            13  C1y C    53.9336  -29.3129
            14  C1y C    53.9338  -28.7884
            15  C2x C    53.4797  -28.5259
            16  C2x C    53.0252  -28.7879
            17  C1x C    51.6537  -29.0500
            18  C2x C    51.1958  -29.3125
            19  C2y C    50.7376  -29.0479
            20  C1y C    50.2793  -29.3125
            21  C1y C    50.2793  -29.8417
            22  C1y C    52.1115  -29.3125
            23  C1x C    53.0258  -29.8456
            24  O2x O    52.5709  -29.0499
            25  C1y C    52.5664  -30.1082
            26  C1x C    52.1121  -29.8426
            27  O7x O    52.5635  -30.6344
            28  C2x C    50.7388  -30.1055
            29  C2x C    50.7388  -30.6332
            30  C2x C    51.1951  -30.8941
            31  C2y C    51.1922  -31.4210
            32  C7x C    52.1076  -30.8992
            33  C1y C    52.1047  -31.4260
            34  C1z C    51.6487  -31.6850
            35  C1y C    51.6451  -32.2093
            36  C1y C    52.0973  -32.4747
            37  C2y C    52.5532  -32.2157
            38  C2x C    52.5569  -31.6913
            39  C1a C    50.7376  -28.5187
            40  O2a O    49.8210  -29.0479
            41  C1a C    49.8213  -30.1068
            42  C1x C    50.7331  -31.6841
            43  O1a O    51.6417  -31.1542
            44  O2a O    52.0936  -33.0038
            45  C1a C    53.0096  -32.4835
            46  O7x O    51.6497  -30.6339
            47  C1a C    54.3922  -28.5240
            48  C1c C    54.3917  -29.5777
            49  C1a C    54.3915  -30.1069
            50  C1b C    54.8501  -29.3134
            51  C1a C    55.3083  -29.5782
            52  O2x O    50.7250  -32.2125
            53  C1a C    52.5500  -33.2716
            54  C1y C    48.4468  -29.3125
            55  C1y C    48.4468  -29.8417
            56  C1y C    48.9046  -30.1083
            57  C1x C    49.3625  -29.8417
            58  C1y C    49.3625  -29.3125
            59  O2x O    48.9046  -29.0500
            60  C1a C    47.9889  -29.0472
            61  O2a O    48.9046  -30.6375
            62  O2a O    47.9880  -30.1054
            63  C1a C    49.3629  -30.9021
BOND        69
            1    15  16 2
            2    30  31 2
            3    31  34 1
            4    33  32 1 #Down
            5    11  16 1 #Up
            6     3   8 1 #Down
            7    22  17 1 #Up
            8    17  18 1
            9     2   3 1
            10    2   9 1 #Up
            11   33  34 1
            12   34  35 1
            13   35  36 1
            14   36  37 1
            15   37  38 2
            16   38  33 1
            17    3   4 1
            18   19  39 1
            19    8  10 1
            20   20  40 1 #Down
            21   18  19 2
            22   21  41 1 #Down
            23   19  20 1
            24   31  42 1
            25   20  21 1
            26   34  43 1 #Down
            27   21  28 1
            28   36  44 1 #Up
            29    4   5 1
            30   37  45 1
            31    5   6 1
            32   32  46 2
            33    6   1 1
            34   14  47 1 #Down
            35   22  26 1
            36   13  48 1 #Up
            37   25  23 1
            38   48  49 1
            39   23  11 1
            40   48  50 1
            41   11  24 1
            42   50  51 1
            43   24  22 1
            44   42  52 1
            45   35  52 1
            46   44  53 1
            47    1   7 1 #Down
            48    1   2 1
            49   25  26 1
            50   32  27 1
            51   25  27 1 #Up
            52   11  12 1 #Down
            53   54  55 1
            54   55  56 1
            55   56  57 1
            56   57  58 1
            57   58  59 1
            58   59  54 1
            59   12  13 1
            60   54  60 1 #Down
            61   28  29 2
            62   56  61 1 #Down
            63   29  30 1
            64   55  62 1 #Up
            65   13  14 1
            66   61  63 1
            67   58  40 1 #Up
            68   14  15 1
            69    5  62 1 #Up


entry: C11985
name: --- - Megalomicin A
formula: C44H80N2O15
kcf:
ATOM        61
            1   O2x O    53.9480  -10.2203
            2   C1y C    54.3653  -10.9478
            3   C1y C    54.3653   -9.5065
            4   C1x C    55.1928  -10.9478
            5   C1y C    55.1928   -9.5065
            6   C1y C    55.6066  -10.2237
            7   O1a O    55.6066   -8.7789
            8   N1c N    56.4406  -10.2219
            9   C1a C    53.9538   -8.7893
            10  C1a C    56.8591  -10.9433
            11  C1a C    56.8561   -9.4988
            12  C1y C    53.4415  -12.9592
            13  C1y C    52.7036  -13.3902
            14  O2a O    54.1587  -13.3867
            15  C1z C    53.4415  -12.1178
            16  C1y C    52.7036  -14.2350
            17  C1a C    52.1070  -12.7867
            18  C1y C    54.8863  -12.9592
            19  C1x C    52.7036  -11.6971
            20  C1a C    54.1553  -11.8385
            21  O2a O    53.5656  -11.2661
            22  O2a O    53.4346  -14.6040
            23  C1y C    51.9760  -14.6557
            24  C1y C    55.3036  -13.6867
            25  O2x O    55.3036  -12.2454
            26  C1y C    52.7036  -10.8488
            27  C1y C    53.8380  -15.3005
            28  C7x C    51.2484  -14.2350
            29  C1a C    51.9760  -15.5109
            30  C1y C    56.1311  -13.6867
            31  O1a O    54.8311  -14.3592
            32  C1y C    56.1311  -12.2454
            33  C5x C    51.9760  -10.4212
            34  C1a C    53.4415  -10.4212
            35  C1x C    53.8346  -16.1074
            36  O2x O    54.5311  -14.9040
            37  O7x O    51.2484  -13.3902
            38  O7x O    50.7553  -14.5764
            39  C1x C    56.5449  -12.9626
            40  N1c N    56.8036  -14.2971
            41  C1a C    56.5449  -11.5178
            42  C1y C    51.2484  -10.8488
            43  O5x O    51.9760   -9.5799
            44  C1z C    54.5208  -16.5109
            45  C1y C    55.2277  -15.3143
            46  C1y C    50.5070  -12.9592
            47  C1a C    57.4449  -13.8730
            48  C1a C    57.4863  -14.7178
            49  C1y C    51.2484  -11.6971
            50  C1a C    50.5070  -10.4212
            51  C1y C    55.2208  -16.1178
            52  C1a C    55.0311  -17.1350
            53  O1a O    54.0277  -17.1764
            54  C1a C    55.9105  -14.9005
            55  C1z C    50.5070  -12.1178
            56  C1b C    49.7725  -13.3799
            57  O1a O    51.9725  -12.1143
            58  O1a O    55.9070  -16.5109
            59  C1a C    49.7967  -11.6454
            60  O1a O    50.5380  -11.2936
            61  C1a C    49.7656  -14.2281
BOND        64
            1     5   7 1 #Down
            2     5   6 1
            3     6   8 1 #Down
            4     1   2 1
            5     3   9 1 #Up
            6     1   3 1
            7     8  10 1
            8     2   4 1
            9     8  11 1
            10    3   5 1
            11    4   6 1
            12   12  13 1
            13   12  14 1 #Down
            14   12  15 1
            15   13  16 1
            16   13  17 1 #Down
            17   18  14 1 #Down
            18   15  19 1
            19   15  20 1 #Down
            20   15  21 1 #Up
            21   16  22 1 #Down
            22   16  23 1
            23   18  24 1
            24   18  25 1
            25   19  26 1
            26   27  22 1 #Down
            27   23  28 1
            28   23  29 1 #Up
            29   24  30 1
            30   24  31 1 #Up
            31   25  32 1
            32   26  33 1
            33   26  34 1 #Down
            34   27  35 1
            35   27  36 1
            36   28  37 1
            37   28  38 2
            38   30  39 1
            39   30  40 1 #Down
            40   32  41 1 #Down
            41   33  42 1
            42   33  43 2
            43   35  44 1
            44   36  45 1
            45   37  46 1
            46   40  47 1
            47   40  48 1
            48   42  49 1
            49   42  50 1 #Up
            50   44  51 1
            51   44  52 1 #Up
            52   44  53 1 #Down
            53   45  54 1 #Up
            54   46  55 1
            55   46  56 1 #Down
            56   49  57 1 #Up
            57   51  58 1 #Down
            58   55  59 1 #Down
            59   55  60 1 #Up
            60   56  61 1
            61   32  39 1
            62   45  51 1
            63   49  55 1
            64    2  21 1 #Down


entry: C11986
name: --- - Megalomicin B
formula: C46H82N2O16
kcf:
ATOM        64
            1   O2x O    52.6396    1.8547
            2   C1y C    53.0569    1.1272
            3   C1y C    53.0569    2.5685
            4   C1x C    53.8844    1.1272
            5   C1y C    53.8844    2.5685
            6   C1y C    54.2982    1.8513
            7   O1a O    54.2982    3.2961
            8   N1c N    55.1322    1.8531
            9   C1a C    52.6455    3.2857
            10  C1a C    55.5507    1.1317
            11  C1a C    55.5477    2.5762
            12  C1y C    52.1332   -0.8842
            13  C1y C    51.3953   -1.3152
            14  O2a O    52.8504   -1.3117
            15  C1z C    52.1332   -0.0428
            16  C1y C    51.3953   -2.1600
            17  C1a C    50.7987   -0.7117
            18  C1y C    53.5780   -0.8842
            19  C1x C    51.3953    0.3779
            20  C1a C    52.8470    0.2365
            21  O2a O    52.2573    0.8089
            22  O2a O    52.1263   -2.5290
            23  C1y C    50.6677   -2.5807
            24  C1y C    53.9953   -1.6117
            25  O2x O    53.9953   -0.1704
            26  C1y C    51.3953    1.2262
            27  C1y C    52.5297   -3.2255
            28  C7x C    49.9401   -2.1600
            29  C1a C    50.6677   -3.4359
            30  C1y C    54.8228   -1.6117
            31  O1a O    53.5228   -2.2842
            32  C1y C    54.8228   -0.1704
            33  C5x C    50.6677    1.6538
            34  C1a C    52.1332    1.6538
            35  C1x C    52.5263   -4.0324
            36  O2x O    53.2228   -2.8290
            37  O7x O    49.9401   -1.3152
            38  O7x O    49.4470   -2.5014
            39  C1x C    55.2366   -0.8876
            40  N1c N    55.4953   -2.2221
            41  C1a C    55.2366    0.5572
            42  C1y C    49.9401    1.2262
            43  O5x O    50.6677    2.4951
            44  C1z C    53.2125   -4.4359
            45  C1y C    53.9194   -3.2393
            46  C1y C    49.1987   -0.8842
            47  C1a C    56.1366   -1.7980
            48  C1a C    56.1780   -2.6428
            49  C1y C    49.9401    0.3779
            50  C1a C    49.1987    1.6538
            51  C1y C    53.9125   -4.0428
            52  C1a C    53.7228   -5.0600
            53  O1a O    52.7194   -5.1014
            54  C1a C    54.6022   -2.8255
            55  C1z C    49.1987   -0.0428
            56  C1b C    48.4642   -1.3049
            57  O1a O    50.6642   -0.0393
            58  O7a O    54.5987   -4.4359
            59  C1a C    48.4884    0.4296
            60  O1a O    49.2297    0.7814
            61  C1a C    48.4573   -2.1531
            62  C7a C    55.2822   -4.0382
            63  C1a C    55.9684   -4.4313
            64  O7a O    55.2796   -3.2474
BOND        67
            1     6   8 1 #Down
            2     1   2 1
            3     3   9 1 #Up
            4     1   3 1
            5     8  10 1
            6     2   4 1
            7     8  11 1
            8     3   5 1
            9     4   6 1
            10   12  13 1
            11   12  14 1 #Down
            12   12  15 1
            13   13  16 1
            14   13  17 1 #Down
            15   18  14 1 #Down
            16   15  19 1
            17   15  20 1 #Down
            18   15  21 1 #Up
            19   16  22 1 #Down
            20   16  23 1
            21   18  24 1
            22   18  25 1
            23   19  26 1
            24   27  22 1 #Down
            25   23  28 1
            26   23  29 1 #Up
            27   24  30 1
            28   24  31 1 #Up
            29   25  32 1
            30   26  33 1
            31   26  34 1 #Down
            32   27  35 1
            33   27  36 1
            34   28  37 1
            35   28  38 2
            36   30  39 1
            37   30  40 1 #Down
            38   32  41 1 #Down
            39   33  42 1
            40   33  43 2
            41   35  44 1
            42   36  45 1
            43   37  46 1
            44   40  47 1
            45   40  48 1
            46   42  49 1
            47   42  50 1 #Up
            48   44  51 1
            49   44  52 1 #Up
            50   44  53 1 #Down
            51   45  54 1 #Up
            52   46  55 1
            53   46  56 1 #Down
            54   49  57 1 #Up
            55   51  58 1 #Down
            56   55  59 1 #Down
            57   55  60 1 #Up
            58   56  61 1
            59   32  39 1
            60   45  51 1
            61   49  55 1
            62    2  21 1 #Down
            63    5   7 1 #Down
            64   58  62 1
            65    5   6 1
            66   62  63 1
            67   62  64 2


entry: C11987
name: --- - Megalomicin C1
formula: C48H84N2O17
kcf:
ATOM        67
            1   O2x O     6.4771   -3.4120
            2   C1y C     6.8944   -4.1395
            3   C1y C     6.8944   -2.6982
            4   C1x C     7.7219   -4.1395
            5   C1y C     7.7219   -2.6982
            6   C1y C     8.1357   -3.4154
            7   O1a O     8.1357   -1.9706
            8   N1c N     8.9697   -3.4136
            9   C1a C     6.4830   -1.9810
            10  C1a C     9.3882   -4.1350
            11  C1a C     9.3852   -2.6905
            12  C1y C     5.9707   -6.1509
            13  C1y C     5.2328   -6.5819
            14  O2a O     6.6879   -6.5784
            15  C1z C     5.9707   -5.3095
            16  C1y C     5.2328   -7.4267
            17  C1a C     4.6362   -5.9784
            18  C1y C     7.4155   -6.1509
            19  C1x C     5.2328   -4.8888
            20  C1a C     6.6845   -5.0302
            21  O2a O     6.0948   -4.4578
            22  O2a O     5.9638   -7.7957
            23  C1y C     4.5052   -7.8474
            24  C1y C     7.8328   -6.8784
            25  O2x O     7.8328   -5.4371
            26  C1y C     5.2328   -4.0405
            27  C1y C     6.3672   -8.4922
            28  C7x C     3.7776   -7.4267
            29  C1a C     4.5052   -8.7026
            30  C1y C     8.6603   -6.8784
            31  O1a O     7.3603   -7.5509
            32  C1y C     8.6603   -5.4371
            33  C5x C     4.5052   -3.6129
            34  C1a C     5.9707   -3.6129
            35  C1x C     6.3638   -9.2991
            36  O2x O     7.0603   -8.0957
            37  O7x O     3.7776   -6.5819
            38  O7x O     3.2845   -7.7681
            39  C1x C     9.0741   -6.1543
            40  N1c N     9.3328   -7.4888
            41  C1a C     9.0741   -4.7095
            42  C1y C     3.7776   -4.0405
            43  O5x O     4.5052   -2.7716
            44  C1z C     7.0500   -9.7026
            45  C1y C     7.7569   -8.5060
            46  C1y C     3.0362   -6.1509
            47  C1a C     9.9741   -7.0647
            48  C1a C    10.0155   -7.9095
            49  C1y C     3.7776   -4.8888
            50  C1a C     3.0362   -3.6129
            51  C1y C     7.7500   -9.3095
            52  C1a C     7.5603  -10.3267
            53  O7a O     6.5569  -10.3681
            54  C1a C     8.4397   -8.0922
            55  C1z C     3.0362   -5.3095
            56  C1b C     2.3017   -6.5716
            57  O1a O     4.5017   -5.3060
            58  O7a O     8.4362   -9.7026
            59  C1a C     2.3259   -4.8371
            60  O1a O     3.0672   -4.4853
            61  C1a C     2.2948   -7.4198
            62  C7a C     9.1197   -9.3049
            63  C1a C     9.8059   -9.6980
            64  O7a O     9.1171   -8.5141
            65  C7a C     5.8417   -9.9542
            66  C1a C     5.1292  -10.3667
            67  O7a O     5.8416   -9.1292
BOND        70
            1     3   9 1 #Up
            2     1   3 1
            3     8  10 1
            4     2   4 1
            5     8  11 1
            6     3   5 1
            7     4   6 1
            8    12  13 1
            9    12  14 1 #Down
            10   12  15 1
            11   13  16 1
            12   13  17 1 #Down
            13   18  14 1 #Down
            14   15  19 1
            15   15  20 1 #Down
            16   15  21 1 #Up
            17   16  22 1 #Down
            18   16  23 1
            19   18  24 1
            20   18  25 1
            21   19  26 1
            22   27  22 1 #Down
            23   23  28 1
            24   23  29 1 #Up
            25   24  30 1
            26   24  31 1 #Up
            27   25  32 1
            28   26  33 1
            29   26  34 1 #Down
            30   27  35 1
            31   27  36 1
            32   28  37 1
            33   28  38 2
            34   30  39 1
            35   30  40 1 #Down
            36   32  41 1 #Down
            37   33  42 1
            38   33  43 2
            39   35  44 1
            40   36  45 1
            41   37  46 1
            42   40  47 1
            43   40  48 1
            44   42  49 1
            45   42  50 1 #Up
            46   44  51 1
            47   44  52 1 #Up
            48   44  53 1 #Down
            49   45  54 1 #Up
            50   46  55 1
            51   46  56 1 #Down
            52   49  57 1 #Up
            53   51  58 1 #Down
            54   55  59 1 #Down
            55   55  60 1 #Up
            56   56  61 1
            57   32  39 1
            58   45  51 1
            59   49  55 1
            60    2  21 1 #Down
            61    5   7 1 #Down
            62   58  62 1
            63    5   6 1
            64   62  63 1
            65   62  64 2
            66   53  65 1
            67    6   8 1 #Down
            68   65  66 1
            69    1   2 1
            70   65  67 2


entry: C11988
name: --- - Megalomicin C2
formula: C49H86N2O17
kcf:
ATOM        68
            1   O2x O     3.1021   -4.7870
            2   C1y C     3.5194   -5.5145
            3   C1y C     3.5194   -4.0732
            4   C1x C     4.3469   -5.5145
            5   C1y C     4.3469   -4.0732
            6   C1y C     4.7607   -4.7904
            7   O1a O     4.7607   -3.3456
            8   N1c N     5.5947   -4.7886
            9   C1a C     3.1080   -3.3560
            10  C1a C     6.0132   -5.5100
            11  C1a C     6.0102   -4.0655
            12  C1y C     2.5957   -7.5259
            13  C1y C     1.8578   -7.9569
            14  O2a O     3.3129   -7.9534
            15  C1z C     2.5957   -6.6845
            16  C1y C     1.8578   -8.8017
            17  C1a C     1.2612   -7.3534
            18  C1y C     4.0405   -7.5259
            19  C1x C     1.8578   -6.2638
            20  C1a C     3.3095   -6.4052
            21  O2a O     2.7198   -5.8328
            22  O2a O     2.5888   -9.1707
            23  C1y C     1.1302   -9.2224
            24  C1y C     4.4578   -8.2534
            25  O2x O     4.4578   -6.8121
            26  C1y C     1.8578   -5.4155
            27  C1y C     2.9922   -9.8672
            28  C7x C     0.4026   -8.8017
            29  C1a C     1.1302  -10.0776
            30  C1y C     5.2853   -8.2534
            31  O1a O     3.9853   -8.9259
            32  C1y C     5.2853   -6.8121
            33  C5x C     1.1302   -4.9879
            34  C1a C     2.5957   -4.9879
            35  C1x C     2.9888  -10.6741
            36  O2x O     3.6853   -9.4707
            37  O7x O     0.4026   -7.9569
            38  O7x O    -0.0905   -9.1431
            39  C1x C     5.6991   -7.5293
            40  N1c N     5.9578   -8.8638
            41  C1a C     5.6991   -6.0845
            42  C1y C     0.4026   -5.4155
            43  O5x O     1.1302   -4.1466
            44  C1z C     3.6750  -11.0776
            45  C1y C     4.3819   -9.8810
            46  C1y C    -0.3388   -7.5259
            47  C1a C     6.5991   -8.4397
            48  C1a C     6.6405   -9.2845
            49  C1y C     0.4026   -6.2638
            50  C1a C    -0.3388   -4.9879
            51  C1y C     4.3750  -10.6845
            52  C1a C     4.1853  -11.7017
            53  O7a O     3.1819  -11.7431
            54  C1a C     5.0647   -9.4672
            55  C1z C    -0.3388   -6.6845
            56  C1b C    -1.0733   -7.9466
            57  O1a O     1.1267   -6.6810
            58  O7a O     5.0612  -11.0776
            59  C1a C    -1.0491   -6.2121
            60  O1a O    -0.3078   -5.8603
            61  C1a C    -1.0802   -8.7948
            62  C7a C     5.7447  -10.6799
            63  C1b C     6.4309  -11.0730
            64  O7a O     5.7421   -9.8891
            65  C7a C     2.4667  -11.3292
            66  C1a C     1.7542  -11.7417
            67  O7a O     2.4666  -10.5042
            68  C1a C     7.1440  -10.6581
BOND        71
            1     1   3 1
            2     8  10 1
            3     2   4 1
            4     8  11 1
            5     3   5 1
            6     4   6 1
            7    12  13 1
            8    12  14 1 #Down
            9    12  15 1
            10   13  16 1
            11   13  17 1 #Down
            12   18  14 1 #Down
            13   15  19 1
            14   15  20 1 #Down
            15   15  21 1 #Up
            16   16  22 1 #Down
            17   16  23 1
            18   18  24 1
            19   18  25 1
            20   19  26 1
            21   27  22 1 #Down
            22   23  28 1
            23   23  29 1 #Up
            24   24  30 1
            25   24  31 1 #Up
            26   25  32 1
            27   26  33 1
            28   26  34 1 #Down
            29   27  35 1
            30   27  36 1
            31   28  37 1
            32   28  38 2
            33   30  39 1
            34   30  40 1 #Down
            35   32  41 1 #Down
            36   33  42 1
            37   33  43 2
            38   35  44 1
            39   36  45 1
            40   37  46 1
            41   40  47 1
            42   40  48 1
            43   42  49 1
            44   42  50 1 #Up
            45   44  51 1
            46   44  52 1 #Up
            47   44  53 1 #Down
            48   45  54 1 #Up
            49   46  55 1
            50   46  56 1 #Down
            51   49  57 1 #Up
            52   51  58 1 #Down
            53   55  59 1 #Down
            54   55  60 1 #Up
            55   56  61 1
            56   32  39 1
            57   45  51 1
            58   49  55 1
            59    2  21 1 #Down
            60    5   7 1 #Down
            61   58  62 1
            62    5   6 1
            63   62  63 1
            64   62  64 2
            65   53  65 1
            66    6   8 1 #Down
            67   65  66 1
            68    1   2 1
            69   65  67 2
            70    3   9 1 #Up
            71   63  68 1


entry: C11989
name: --- - 8,8a-Deoxyoleandolide
formula: C20H36O6
kcf:
ATOM        26
            1   C1y C    21.3102   -1.2717
            2   C1x C    21.3102   -2.0923
            3   C5x C    20.5999   -0.8579
            4   C1y C    22.0240   -2.4958
            5   C1y C    19.8930   -1.2717
            6   O5x O    20.5999   -0.0441
            7   C1y C    22.0240   -3.3165
            8   C1a C    22.7275   -2.0889
            9   C1y C    19.8930   -2.0923
            10  C1a C    19.1826   -0.8579
            11  C1y C    21.3102   -3.7268
            12  O1a O    22.7240   -3.7268
            13  C1y C    19.1826   -2.4958
            14  O1a O    20.5999   -2.4958
            15  C1y C    21.3102   -4.5441
            16  C1a C    20.5999   -3.3165
            17  C1y C    19.1826   -3.3165
            18  C1a C    18.4758   -2.0889
            19  O1a O    22.0240   -4.9510
            20  C1y C    20.5999   -4.9510
            21  O7x O    19.8930   -3.7268
            22  C1a C    18.4723   -3.7303
            23  C7x C    19.8930   -4.5441
            24  C1a C    20.5999   -5.7682
            25  O7x O    19.1826   -4.9510
            26  C1a C    22.0167   -0.8583
BOND        26
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1
            11    7  12 1 #Down
            12    9  13 1
            13    9  14 1 #Up
            14   11  15 1
            15   11  16 1 #Down
            16   13  17 1
            17   13  18 1 #Down
            18   15  19 1 #Down
            19   15  20 1
            20   17  21 1
            21   17  22 1 #Down
            22   20  23 1
            23   20  24 1 #Up
            24   23  25 2
            25   21  23 1
            26    1  26 1 #Down


entry: C11990
name: --- - Oleandolide
formula: C20H34O7
kcf:
ATOM        27
            1   C1z C     5.1351  -10.5551
            2   C1x C     5.1351  -11.3840
            3   C5x C     4.4165  -10.1371
            4   C1y C     5.8573  -11.7917
            5   C1y C     3.7054  -10.5551
            6   O5x O     4.4165   -9.3150
            7   C1y C     5.8573  -12.6207
            8   C1a C     6.5691  -11.3806
            9   C1y C     3.7054  -11.3840
            10  C1a C     2.9867  -10.1371
            11  C1y C     5.1351  -13.0352
            12  O1a O     6.5656  -13.0352
            13  C1y C     2.9867  -11.7917
            14  O1a O     4.4165  -11.7917
            15  C1y C     5.1351  -13.8608
            16  C1a C     4.4165  -12.6207
            17  C1y C     2.9867  -12.6207
            18  C1a C     2.2716  -11.3806
            19  O1a O     5.8573  -14.2719
            20  C1y C     4.4165  -14.2719
            21  O7x O     3.7054  -13.0352
            22  C1a C     2.2681  -13.0387
            23  C7x C     3.7054  -13.8608
            24  C1a C     4.4165  -15.0974
            25  O7x O     2.9867  -14.2719
            26  O2x O     5.8500  -10.1375
            27  C1x C     5.1291   -9.7250
BOND        28
            1     1   3 1
            2     2   4 1
            3     3   5 1
            4     3   6 2
            5     4   7 1
            6     4   8 1 #Down
            7     5   9 1
            8     5  10 1 #Up
            9     7  11 1
            10    7  12 1 #Down
            11    9  13 1
            12    9  14 1 #Up
            13   11  15 1
            14   11  16 1 #Down
            15   13  17 1
            16   13  18 1 #Down
            17   15  19 1 #Down
            18   15  20 1
            19   17  21 1
            20   17  22 1 #Down
            21   20  23 1
            22   20  24 1 #Up
            23   23  25 2
            24   21  23 1
            25    1  26 1 #Up
            26    1   2 1
            27    1  27 1 #Down
            28   26  27 1


entry: C11991
name: --- - L-Olivosyl-oleandolide
formula: C26H44O10
kcf:
ATOM        36
            1   C1z C     4.0643   -9.6467
            2   C1x C     4.0574   -8.8039
            3   O2x O     4.7789   -9.2288
            4   C1x C     4.0643  -10.4757
            5   C5x C     3.3457   -9.2288
            6   C1y C     4.7823  -10.8833
            7   C1y C     2.6305   -9.6467
            8   O5x O     3.3457   -8.4066
            9   C1y C     4.7823  -11.7124
            10  C1a C     5.4941  -10.4723
            11  C1y C     2.6305  -10.4757
            12  C1a C     1.9117   -9.2288
            13  C1y C     4.0643  -12.1268
            14  O1a O     5.4906  -12.1268
            15  C1y C     1.9117  -10.8833
            16  O1a O     3.3457  -10.8833
            17  C1y C     4.0643  -12.9525
            18  C1a C     3.3457  -11.7124
            19  C1y C     1.9117  -11.7124
            20  C1a C     1.2008  -10.4723
            21  O2a O     4.7823  -13.3635
            22  C1y C     3.3457  -13.3635
            23  O7x O     2.6305  -12.1268
            24  C1a C     1.1973  -12.1303
            25  C1y C     5.4975  -13.7746
            26  C7x C     2.6305  -12.9525
            27  C1a C     3.3457  -14.1891
            28  C1x C     5.4975  -14.6070
            29  O2x O     6.2128  -13.3635
            30  O7x O     1.9117  -13.3635
            31  C1y C     6.2128  -15.0147
            32  C1y C     6.9238  -13.7746
            33  C1y C     6.9238  -14.6070
            34  O1a O     6.2163  -15.8402
            35  C1a C     7.6391  -13.3635
            36  O1a O     7.6391  -15.0147
BOND        38
            1     1   2 1 #Down
            2     1   3 1 #Up
            3     1   4 1
            4     1   5 1
            5     4   6 1
            6     5   7 1
            7     5   8 2
            8     6   9 1
            9     6  10 1 #Down
            10    7  11 1
            11    7  12 1 #Up
            12    9  13 1
            13    9  14 1 #Down
            14   11  15 1
            15   11  16 1 #Up
            16   13  17 1
            17   13  18 1 #Down
            18   15  19 1
            19   15  20 1 #Down
            20   17  21 1 #Down
            21   17  22 1
            22   19  23 1
            23   19  24 1 #Down
            24   25  21 1 #Down
            25   22  26 1
            26   22  27 1 #Up
            27   25  28 1
            28   25  29 1
            29   26  30 2
            30   28  31 1
            31   29  32 1
            32   31  33 1
            33   31  34 1 #Up
            34   32  35 1 #Up
            35   33  36 1 #Down
            36    2   3 1
            37   23  26 1
            38   32  33 1


entry: C11992
name: --- - L-Oleandrosyl-oleandolide
formula: C27H46O10
kcf:
ATOM        37
            1   C1z C     4.0643   -9.5217
            2   C1x C     4.0574   -8.6789
            3   O2x O     4.7789   -9.1037
            4   C1x C     4.0643  -10.3506
            5   C5x C     3.3457   -9.1037
            6   C1y C     4.7823  -10.7583
            7   C1y C     2.6304   -9.5217
            8   O5x O     3.3457   -8.2816
            9   C1y C     4.7823  -11.5873
            10  C1a C     5.4941  -10.3472
            11  C1y C     2.6304  -10.3506
            12  C1a C     1.9117   -9.1037
            13  C1y C     4.0643  -12.0018
            14  O1a O     5.4906  -12.0018
            15  C1y C     1.9117  -10.7583
            16  O1a O     3.3457  -10.7583
            17  C1y C     4.0643  -12.8274
            18  C1a C     3.3457  -11.5873
            19  C1y C     1.9117  -11.5873
            20  C1a C     1.2007  -10.3472
            21  O2a O     4.7823  -13.2385
            22  C1y C     3.3457  -13.2385
            23  O7x O     2.6304  -12.0018
            24  C1a C     1.1972  -12.0053
            25  C1y C     5.4975  -13.6496
            26  C7x C     2.6304  -12.8274
            27  C1a C     3.3457  -14.0640
            28  C1x C     5.4975  -14.4820
            29  O2x O     6.2127  -13.2385
            30  O7x O     1.9117  -13.2385
            31  C1y C     6.2127  -14.8897
            32  C1y C     6.9238  -13.6496
            33  C1y C     6.9238  -14.4820
            34  O2a O     6.2162  -15.7152
            35  C1a C     7.6390  -13.2385
            36  O1a O     7.6390  -14.8897
            37  C1a C     5.5020  -16.1311
BOND        39
            1     1   2 1 #Down
            2     1   3 1 #Up
            3     1   4 1
            4     1   5 1
            5     4   6 1
            6     5   7 1
            7     5   8 2
            8     6   9 1
            9     6  10 1 #Down
            10    7  11 1
            11    7  12 1 #Up
            12    9  13 1
            13    9  14 1 #Down
            14   11  15 1
            15   11  16 1 #Up
            16   13  17 1
            17   13  18 1 #Down
            18   15  19 1
            19   15  20 1 #Down
            20   17  21 1 #Down
            21   17  22 1
            22   19  23 1
            23   19  24 1 #Down
            24   25  21 1 #Down
            25   22  26 1
            26   22  27 1 #Up
            27   25  28 1
            28   25  29 1
            29   26  30 2
            30   28  31 1
            31   29  32 1
            32   31  33 1
            33   31  34 1 #Up
            34   32  35 1 #Up
            35   33  36 1 #Down
            36    2   3 1
            37   23  26 1
            38   32  33 1
            39   34  37 1


entry: C11993
name: --- - 10-Deoxymethynolide
formula: C17H28O4
kcf:
ATOM        21
            1   C1y C     8.2509   -5.9052
            2   C1y C     8.2440   -5.1259
            3   C1x C     7.5750   -4.7465
            4   C1a C     8.9026   -4.7397
            5   C1y C     7.5750   -3.9845
            6   C5x C     6.9095   -3.6129
            7   C1a C     8.2233   -3.6164
            8   C2x C     6.2543   -3.9845
            9   O5x O     6.9095   -2.8534
            10  C2x C     6.2543   -4.7465
            11  C1y C     5.5819   -5.1259
            12  C1b C     4.9060   -6.2845
            13  C1y C     5.5716   -5.8914
            14  C1a C     4.9267   -4.7465
            15  O7x O     6.2339   -6.2754
            16  O7x O     6.8964   -5.1282
            17  C1a C     4.9000   -7.0458
            18  O1a O     8.9201   -6.3046
            19  C1y C     7.5749   -6.2930
            20  C7x C     6.8958   -5.9000
            21  C1a C     7.5667   -7.0708
BOND        21
            1     6   8 1
            2     6   9 2
            3     8  10 2
            4    10  11 1
            5    11  13 1
            6    11  14 1 #Down
            7    13  12 1 #Down
            8    13  15 1
            9    15  20 1
            10    1   2 1
            11   20  16 2
            12    2   3 1
            13   12  17 1
            14    2   4 1 #Down
            15    1  18 1 #Down
            16    3   5 1
            17    1  19 1
            18    5   6 1
            19   19  20 1
            20    5   7 1 #Down
            21   19  21 1 #Up


entry: C11994
name: --- - YC-17 - 10-Deoxymethymycin
formula: C25H43NO6
kcf:
ATOM        32
            1   C1y C    21.5060   -6.3631
            2   C1y C    21.5019   -7.1881
            3   C1y C    22.2143   -7.6042
            4   C1x C    22.9308   -7.1953
            5   C1y C    22.9350   -6.3703
            6   O2x O    22.2226   -5.9542
            7   C1a C    23.6515   -5.9614
            8   N1c N    22.2101   -8.4292
            9   O1a O    20.7853   -7.5970
            10  C1a C    21.4935   -8.8381
            11  C1a C    22.9225   -8.8453
            12  O2a O    20.7937   -5.9470
            13  C1y C    20.1176   -5.5594
            14  C1y C    20.1107   -4.7801
            15  C1x C    19.4417   -4.4007
            16  C1a C    20.7693   -4.3939
            17  C1y C    19.4417   -3.6387
            18  C5x C    18.7762   -3.2671
            19  C1a C    20.0900   -3.2706
            20  C2x C    18.1210   -3.6387
            21  O5x O    18.7762   -2.5076
            22  C2x C    18.1210   -4.4007
            23  C1y C    17.4486   -4.7801
            24  C1b C    16.7727   -5.9387
            25  C1y C    17.4383   -5.5456
            26  C1a C    16.7934   -4.4007
            27  O7x O    18.1006   -5.9295
            28  O7x O    18.7630   -4.7824
            29  C1a C    16.7667   -6.7000
            30  C1y C    19.4415   -5.9471
            31  C7x C    18.7625   -5.5542
            32  C1a C    19.4333   -6.7250
BOND        33
            1     3   4 1
            2     8  10 1
            3     4   5 1
            4     8  11 1
            5     5   6 1
            6     1  12 1 #Down
            7     6   1 1
            8    13  14 1
            9    14  15 1
            10   14  16 1 #Down
            11   15  17 1
            12   17  18 1
            13   17  19 1 #Down
            14   18  20 1
            15   18  21 2
            16   20  22 2
            17   22  23 1
            18   23  25 1
            19   23  26 1 #Down
            20   25  24 1 #Down
            21   25  27 1
            22   27  31 1
            23    5   7 1 #Down
            24   31  28 2
            25    1   2 1
            26   24  29 1
            27    3   8 1 #Down
            28   13  30 1
            29    2   3 1
            30   30  31 1
            31    2   9 1 #Up
            32   30  32 1 #Up
            33   13  12 1 #Down


