# compounds

entry: C06135
name: --- - GA2 - GalNAc-beta1->4Gal-beta1->4Glc-beta1->1'Cer - GalNAc-beta1->4LacCer
formula: C39H69N2O18R
kcf:
ATOM        60
            1   O1a O    21.5363  -25.8540
            2   C1y C    21.5363  -24.5998
            3   C1y C    20.3749  -23.9030
            4   C1y C    22.7439  -23.9030
            5   C1y C    20.3749  -22.5094
            6   O2a O    19.1672  -24.5534
            7   C1y C    22.7439  -22.5094
            8   O1a O    23.9053  -24.5998
            9   O2x O    21.5363  -21.8592
            10  C1b C    19.1672  -21.8592
            11  C1y C    17.9595  -25.2966
            12  O2a O    23.9053  -21.8592
            13  C1y C    17.9595  -26.6901
            14  O2x O    16.7516  -24.5998
            15  C1y C    25.0666  -21.1624
            16  C1y C    16.7516  -27.3869
            17  N1b N    19.1672  -27.3869
            18  C1y C    15.5439  -25.2966
            19  C1y C    25.0666  -19.8153
            20  C1y C    26.2744  -21.8592
            21  C1y C    15.5439  -26.6901
            22  O1a O    16.7516  -28.7341
            23  C5a C    19.1672  -28.7805
            24  C1b C    14.3362  -24.6462
            25  O2x O    26.2744  -19.1185
            26  C1b C    23.9053  -19.1185
            27  C1y C    27.4357  -21.1624
            28  O1a O    26.2278  -23.2062
            29  O1a O    14.3362  -27.3869
            30  C1a C    20.3749  -29.4773
            31  O5a O    17.9595  -29.4773
            32  C1y C    27.4357  -19.8153
            33  O1a O    28.6434  -21.8592
            34  O2a O    28.6434  -19.1185
            35  C1b C    29.8512  -19.8153
            36  C1c C    31.0125  -19.0720
            37  C1c C    32.2202  -19.7688
            38  N1b N    31.0125  -17.7249
            39  C2b C    33.4280  -19.0720
            40  O1a O    32.2666  -21.2088
            41  C5a C    32.1738  -16.9817
            42  C2b C    34.6357  -19.7688
            43  O5a O    32.1738  -15.6346
            44  R   R    33.3815  -17.6785
            45  C1b C    35.8434  -19.0255
            46  C1b C    37.0513  -19.7223
            47  C1b C    38.2590  -19.0255
            48  C1b C    39.4667  -19.6760
            49  C1b C    40.6746  -18.9792
            50  C1b C    41.8822  -19.6760
            51  C1b C    43.0900  -18.9792
            52  C1b C    44.2978  -19.6294
            53  C1b C    45.5055  -18.9326
            54  C1b C    46.7133  -19.6294
            55  C1b C    47.9210  -18.9326
            56  C1b C    49.1288  -19.5830
            57  C1a C    50.3365  -18.8862
            58  O1a O    22.6869  -19.7948
            59  O1a O    17.9815  -22.5913
            60  O1a O    13.1505  -25.3785
BOND        62
            1     2   1 1 #Up
            2     2   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Up
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10   11   6 1 #Up
            11    7  12 1 #Up
            12   11  13 1
            13   11  14 1
            14   15  12 1 #Down
            15   13  16 1
            16   13  17 1 #Down
            17   14  18 1
            18   15  19 1
            19   15  20 1
            20   16  21 1
            21   16  22 1 #Up
            22   17  23 1
            23   18  24 1 #Up
            24   19  25 1
            25   19  26 1 #Up
            26   20  27 1
            27   20  28 1 #Up
            28   21  29 1 #Up
            29   23  30 1
            30   23  31 2
            31   25  32 1
            32   27  33 1 #Down
            33   32  34 1 #Up
            34    7   9 1
            35   18  21 1
            36   27  32 1
            37   34  35 1
            38   35  36 1
            39   36  37 1
            40   36  38 1 #Down
            41   37  39 1
            42   37  40 1 #Up
            43   38  41 1
            44   39  42 2
            45   41  43 2
            46   41  44 1
            47   42  45 1
            48   45  46 1
            49   46  47 1
            50   47  48 1
            51   48  49 1
            52   49  50 1
            53   50  51 1
            54   51  52 1
            55   52  53 1
            56   53  54 1
            57   54  55 1
            58   55  56 1
            59   56  57 1
            60   26  58 1
            61   10  59 1
            62   24  60 1


entry: C06136
formula: C45H79N2O23R
name:
--- 
- GA1
- Gal-beta1->3GalNAc-beta1->4Gal-beta1->4Glc-beta1->1'Cer
- Gal-beta1->3GalNAc-beta1->4LacCer

kcf:
ATOM        71
            1   O1a O    14.8957  -19.9295
            2   C1y C    14.8957  -18.6571
            3   C1y C    13.7175  -17.9502
            4   C1y C    16.1209  -17.9502
            5   C1y C    13.7175  -16.5363
            6   O2a O    12.4922  -18.6100
            7   C1y C    16.1209  -16.5363
            8   O1a O    17.2992  -18.6571
            9   O2x O    14.8957  -15.8767
            10  C1b C    12.4922  -15.8767
            11  C1y C    11.2670  -19.3640
            12  O2a O    17.2992  -15.8767
            13  C1y C    11.2670  -20.7777
            14  O2x O    10.0416  -18.6571
            15  C1y C    18.4773  -15.1697
            16  C1y C    10.0416  -21.4846
            17  N1b N    12.4922  -21.4846
            18  C1y C     8.8163  -19.3640
            19  C1y C    18.4773  -13.8031
            20  C1y C    19.7027  -15.8767
            21  C1y C     8.8163  -20.7777
            22  O2a O    10.0416  -22.8514
            23  C5a C    12.4922  -22.8985
            24  C1b C     7.5911  -18.7041
            25  O2x O    19.7027  -13.0962
            26  C1b C    17.2992  -13.0962
            27  C1y C    20.8808  -15.1697
            28  O1a O    19.6554  -17.2432
            29  O1a O     7.5911  -21.4846
            30  C1a C    13.7175  -23.6054
            31  O5a O    11.2670  -23.6054
            32  C1y C    20.8808  -13.8031
            33  O1a O    22.1061  -15.8767
            34  O2a O    22.1061  -13.0962
            35  C1b C    23.3314  -13.8031
            36  C1c C    24.5096  -13.0490
            37  C1c C    25.7348  -13.7559
            38  N1b N    24.5096  -11.6823
            39  C2b C    26.9602  -13.0490
            40  O1a O    25.7819  -15.2168
            41  C5a C    25.6877  -10.9283
            42  C2b C    28.1854  -13.7559
            43  O5a O    25.6877   -9.5617
            44  R   R    26.9130  -11.6353
            45  C1b C    29.4106  -13.0018
            46  C1b C    30.6361  -13.7087
            47  C1b C    31.8613  -13.0018
            48  C1b C    33.0866  -13.6618
            49  C1b C    34.3120  -12.9548
            50  C1b C    35.5371  -13.6618
            51  C1b C    36.7625  -12.9548
            52  C1b C    37.9878  -13.6145
            53  C1b C    39.2131  -12.9076
            54  C1b C    40.4384  -13.6145
            55  C1b C    41.6636  -12.9076
            56  C1b C    42.8890  -13.5674
            57  C1a C    44.1142  -12.8605
            58  O1a O    16.0631  -13.7823
            59  O1a O    11.2893  -16.6194
            60  O1a O     6.3882  -19.4471
            61  C1y C     8.8163  -23.5587
            62  O2x O     7.6101  -22.8622
            63  C1y C     6.3977  -23.5622
            64  C1y C     6.3976  -24.9622
            65  C1y C     7.6038  -25.6586
            66  C1y C     8.8163  -24.9587
            67  O1a O    10.0349  -25.6623
            68  O1a O     7.6037  -27.0667
            69  O1a O     5.1800  -25.6651
            70  C1b C     5.1840  -22.8613
            71  O1a O     3.9662  -23.5643
BOND        74
            1     2   1 1 #Up
            2     2   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Up
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10   11   6 1 #Up
            11    7  12 1 #Up
            12   11  13 1
            13   11  14 1
            14   15  12 1 #Down
            15   13  16 1
            16   13  17 1 #Down
            17   14  18 1
            18   15  19 1
            19   15  20 1
            20   16  21 1
            21   16  22 1 #Up
            22   17  23 1
            23   18  24 1 #Up
            24   19  25 1
            25   19  26 1 #Up
            26   20  27 1
            27   20  28 1 #Up
            28   21  29 1 #Up
            29   23  30 1
            30   23  31 2
            31   25  32 1
            32   27  33 1 #Down
            33   32  34 1 #Up
            34    7   9 1
            35   18  21 1
            36   27  32 1
            37   34  35 1
            38   35  36 1
            39   36  37 1
            40   36  38 1 #Down
            41   37  39 1
            42   37  40 1 #Up
            43   38  41 1
            44   39  42 2
            45   41  43 2
            46   41  44 1
            47   42  45 1
            48   45  46 1
            49   46  47 1
            50   47  48 1
            51   48  49 1
            52   49  50 1
            53   50  51 1
            54   51  52 1
            55   52  53 1
            56   53  54 1
            57   54  55 1
            58   55  56 1
            59   56  57 1
            60   26  58 1
            61   10  59 1
            62   24  60 1
            63   61  22 1 #Up
            64   61  62 1
            65   62  63 1
            66   63  64 1
            67   64  65 1
            68   65  66 1
            69   61  66 1
            70   66  67 1 #Down
            71   65  68 1 #Up
            72   64  69 1 #Up
            73   63  70 1 #Up
            74   70  71 1


entry: C06138
formula: C78H130N5O47R
name:
--- 
- GT1a
- Neu5Ac-alpha2->8Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac- alpha2->3)Gal-beta1->4Glc-beta1->1'Cer
- Neu5Ac-alpha2->8Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac- alpha2->3)LacCer

kcf:
ATOM        131
            1   C1z C    27.0200  -20.6267
            2   O2a O    24.5933  -18.2467
            3   O2x O    27.0200  -22.0267
            4   C1x C    28.1867  -19.9267
            5   C6a C    25.8067  -20.9533
            6   C1y C    24.5933  -16.9867
            7   C1y C    28.2333  -22.6333
            8   C1y C    29.4000  -20.6267
            9   C1y C    23.4733  -16.2867
            10  C1y C    25.7600  -16.2867
            11  C1y C    29.4000  -21.9800
            12  C1c C    28.2333  -24.0333
            13  O1a O    30.5667  -19.9267
            14  C1y C    23.4733  -14.8867
            15  O2a O    22.2600  -16.9400
            16  C1y C    25.7600  -14.8867
            17  O1a O    26.9267  -16.9867
            18  N1b N    30.5667  -22.6333
            19  C1c C    27.0667  -24.6867
            20  O1a O    29.4467  -24.6867
            21  O2x O    24.5933  -14.2333
            22  C1b C    22.2600  -14.2333
            23  C1y C    21.0467  -17.6867
            24  O2a O    26.9267  -14.2333
            25  C5a C    31.7800  -21.9800
            26  O1a O    25.9000  -24.0333
            27  C1b C    27.0667  -26.0400
            28  C1y C    21.0467  -19.0867
            29  O2x O    19.8333  -16.9867
            30  C1y C    28.0933  -13.5333
            31  O5a O    31.7800  -20.5800
            32  C1a C    32.9467  -22.5867
            33  O1a O    25.9000  -26.7400
            34  C1y C    19.8333  -19.7867
            35  N1b N    22.2600  -19.7867
            36  C1y C    18.6200  -17.6867
            37  C1y C    28.0933  -12.2267
            38  C1y C    29.3067  -14.2333
            39  C1y C    18.6200  -19.0867
            40  O2a O    19.8333  -21.0933
            41  C5a C    22.2600  -21.1400
            42  C1b C    17.4067  -17.0333
            43  O2x O    29.3067  -11.5267
            44  C1b C    26.9267  -11.5267
            45  C1y C    30.4733  -13.5333
            46  O1a O    29.2600  -15.5867
            47  O1a O    17.4067  -19.7867
            48  C1a C    23.4733  -21.8400
            49  O5a O    21.0467  -21.8400
            50  C1y C    30.4733  -12.2267
            51  O1a O    31.6867  -14.2333
            52  O2a O    31.6867  -11.5267
            53  C1b C    32.9000  -12.2267
            54  C1c C    34.0200  -11.4800
            55  C1c C    35.1867  -12.1800
            56  N1b N    34.0200  -10.1733
            57  C2b C    36.4000  -11.4800
            58  O1a O    35.2333  -13.5800
            59  C5a C    35.1400   -9.4267
            60  C2b C    37.6133  -12.1800
            61  O5a O    35.1400   -8.0733
            62  R   R    36.3533  -10.1267
            63  C1b C    38.8267  -11.4333
            64  C1b C    40.0400  -12.1333
            65  C1b C    41.2533  -11.4333
            66  C1b C    42.4667  -12.0867
            67  C1b C    43.5867  -11.3867
            68  C1b C    44.8000  -12.0867
            69  C1b C    46.0133  -11.3867
            70  C1b C    47.2267  -12.0400
            71  C1b C    48.4400  -11.3400
            72  C1b C    49.6533  -12.0400
            73  C1b C    50.8667  -11.3400
            74  C1b C    52.0800  -11.9933
            75  C1a C    53.2000  -11.2933
            76  O6a O    24.8733  -19.9733
            77  O6a O    25.4333  -22.3067
            78  O1a O    25.7133  -12.1800
            79  O1a O    21.0467  -14.9800
            80  O1a O    16.2400  -17.7800
            81  C1z C    16.0533  -26.3200
            82  O2x O    14.8867  -25.6200
            83  O2a O    17.5000  -25.2000
            84  C1x C    16.0533  -27.6733
            85  C6a C    17.2200  -26.9267
            86  C1y C    13.6733  -26.3200
            87  C1y C    17.5000  -23.8467
            88  C1y C    14.8867  -28.3733
            89  O6a O    18.3867  -26.2267
            90  O6a O    17.2200  -28.3267
            91  C1y C    13.6733  -27.6733
            92  C1y C    16.2867  -23.1467
            93  C1y C    18.6667  -23.1467
            94  O1a O    14.8867  -29.7267
            95  C1y C    16.2867  -21.7933
            96  O1a O    15.1200  -23.8000
            97  C1y C    18.6667  -21.7933
            98  O2x O    17.5000  -21.1400
            99  C1b C    15.1200  -21.1400
            100 C1c C    12.4600  -25.5733
            101 C1c C    12.4600  -24.1733
            102 O2a O    11.2000  -23.4267
            103 O1a O    11.2000  -26.3200
            104 C1b C    13.6733  -23.4267
            105 N1b N    12.4600  -28.3733
            106 C5a C    12.4600  -29.8200
            107 C1a C    11.2000  -30.5200
            108 O5a O    13.6733  -30.5200
            109 O1a O    19.9267  -23.8467
            110 O1a O    15.1200  -19.7400
            111 O1a O    13.6733  -22.0267
            112 C1z C     9.9867  -22.7267
            113 O2x O     8.8200  -22.0267
            114 C1x C     9.9867  -24.0800
            115 C1y C     7.6067  -22.7267
            116 C1y C     8.8200  -24.7800
            117 C1y C     7.6067  -24.0800
            118 O1a O     8.8200  -26.1333
            119 C1c C     6.3933  -21.9800
            120 C1c C     6.3933  -20.5800
            121 C1b C     5.1333  -19.8333
            122 O1a O     5.1333  -18.3867
            123 O1a O     5.1333  -22.7267
            124 O1a O     7.6067  -19.8333
            125 N1b N     6.3933  -24.7800
            126 C5a C     6.3933  -26.2267
            127 C1a C     5.1333  -26.9267
            128 O5a O     7.6067  -26.9267
            129 C6a C    10.6867  -21.5133
            130 O6a O    12.0867  -21.5133
            131 O6a O     9.9867  -20.3000
BOND        137
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     6   2 1 #Up
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    8  13 1 #Down
            13    9  14 1
            14    9  15 1 #Up
            15   10  16 1
            16   10  17 1 #Down
            17   11  18 1 #Up
            18   12  19 1
            19   12  20 1 #Down
            20   14  21 1
            21   14  22 1 #Up
            22   23  15 1 #Up
            23   16  24 1 #Up
            24   18  25 1
            25   19  26 1 #Up
            26   19  27 1
            27   23  28 1
            28   23  29 1
            29   30  24 1 #Down
            30   25  31 2
            31   25  32 1
            32   27  33 1
            33   28  34 1
            34   28  35 1 #Down
            35   29  36 1
            36   30  37 1
            37   30  38 1
            38   34  39 1
            39   34  40 1 #Up
            40   35  41 1
            41   36  42 1 #Up
            42   37  43 1
            43   37  44 1 #Up
            44   38  45 1
            45   38  46 1 #Up
            46   39  47 1 #Up
            47   41  48 1
            48   41  49 2
            49   43  50 1
            50   45  51 1 #Down
            51   50  52 1 #Up
            52    8  11 1
            53   16  21 1
            54   36  39 1
            55   45  50 1
            56   52  53 1
            57   53  54 1
            58   54  55 1
            59   54  56 1 #Down
            60   55  57 1
            61   55  58 1 #Up
            62   56  59 1
            63   57  60 2
            64   59  61 2
            65   59  62 1
            66   60  63 1
            67   63  64 1
            68   64  65 1
            69   65  66 1
            70   66  67 1
            71   67  68 1
            72   68  69 1
            73   69  70 1
            74   70  71 1
            75   71  72 1
            76   72  73 1
            77   73  74 1
            78   74  75 1
            79    5  76 1
            80    5  77 2
            81   44  78 1
            82   22  79 1
            83   42  80 1
            84   81  82 1
            85   81  83 1 #Down
            86   81  84 1
            87   81  85 1 #Up
            88   82  86 1
            89   87  83 1 #Up
            90   84  88 1
            91   85  89 1
            92   85  90 2
            93   86  91 1
            94   87  92 1
            95   87  93 1
            96   88  94 1 #Down
            97   92  95 1
            98   92  96 1 #Up
            99   93  97 1
            100  95  98 1
            101  95  99 1 #Up
            102  97  40 1 #Up
            103  88  91 1
            104  97  98 1
            105  86 100 1
            106 100 101 1
            107 101 102 1 #Down
            108 100 103 1 #Down
            109 101 104 1
            110  91 105 1 #Up
            111 105 106 1
            112 106 107 1
            113 106 108 2
            114  93 109 1 #Down
            115  99 110 1
            116 104 111 1
            117 112 113 1
            118 112 114 1
            119 113 115 1
            120 114 116 1
            121 115 117 1
            122 116 118 1 #Down
            123 116 117 1
            124 115 119 1
            125 119 120 1
            126 120 121 1
            127 121 122 1
            128 119 123 1 #Down
            129 120 124 1 #Up
            130 117 125 1 #Up
            131 125 126 1
            132 126 127 1
            133 126 128 2
            134 112 129 1 #Up
            135 112 102 1 #Down
            136 129 130 2
            137 129 131 1


entry: C06139
formula: C89H147N6O55R
name:
--- 
- GQ1
- Neu5Ac-alpha2->8Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac- alpha2->8Neu5Ac-alpha2->3)Gal-beta1->4Glc-beta1->1'Cer
- Neu5Ac-alpha2->8Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac- alpha2->8Neu5Ac-alpha2->3)LacCer

kcf:
ATOM        151
            1   C1z C    24.9667  -15.4467
            2   O2a O    22.5400  -13.0667
            3   O2x O    24.9667  -16.8467
            4   C1x C    26.1333  -14.7467
            5   C6a C    23.7533  -15.7733
            6   C1y C    22.5400  -11.8067
            7   C1y C    26.1800  -17.4533
            8   C1y C    27.3467  -15.4467
            9   C1y C    21.4200  -11.1067
            10  C1y C    23.7067  -11.1067
            11  C1y C    27.3467  -16.8000
            12  C1c C    26.1800  -18.8533
            13  O1a O    28.5133  -14.7467
            14  C1y C    21.4200   -9.7067
            15  O2a O    20.2067  -11.7600
            16  C1y C    23.7067   -9.7067
            17  O1a O    24.8733  -11.8067
            18  N1b N    28.5133  -17.4533
            19  C1c C    25.0133  -19.5067
            20  O1a O    27.3933  -19.5067
            21  O2x O    22.5400   -9.0533
            22  C1b C    20.2067   -9.0533
            23  C1y C    18.9933  -12.5067
            24  O2a O    24.8733   -9.0533
            25  C5a C    29.7267  -16.8000
            26  O2a O    23.8467  -18.8533
            27  C1b C    25.0133  -20.8600
            28  C1y C    18.9933  -13.9067
            29  O2x O    17.7800  -11.8067
            30  C1y C    26.0400   -8.3067
            31  O5a O    29.7267  -15.4000
            32  C1a C    30.8933  -17.4067
            33  O1a O    23.8467  -21.5600
            34  C1y C    17.7800  -14.6067
            35  N1b N    20.2067  -14.6067
            36  C1y C    16.5667  -12.5067
            37  C1y C    26.0400   -7.0000
            38  C1y C    27.2533   -9.0533
            39  C1y C    16.5667  -13.9067
            40  O2a O    17.7800  -15.9133
            41  C5a C    20.2067  -15.9600
            42  C1b C    15.3533  -11.8533
            43  O2x O    27.2533   -6.3000
            44  C1b C    24.8733   -6.3000
            45  C1y C    28.4200   -8.3067
            46  O1a O    27.2067  -10.4067
            47  O1a O    15.3533  -14.6067
            48  C1a C    21.4200  -16.6600
            49  O5a O    18.9933  -16.6600
            50  C1y C    28.4200   -7.0000
            51  O1a O    29.6333   -9.0533
            52  O2a O    29.6333   -6.3000
            53  C1b C    30.8467   -7.0000
            54  C1c C    31.9667   -6.2533
            55  C1c C    33.1333   -6.9533
            56  N1b N    31.9667   -4.9467
            57  C2b C    34.3467   -6.2533
            58  O1a O    33.1800   -8.3533
            59  C5a C    33.0867   -4.2000
            60  C2b C    35.5600   -6.9533
            61  O5a O    33.0867   -2.8467
            62  R   R    34.3000   -4.9000
            63  C1b C    36.7733   -6.2067
            64  C1b C    37.9867   -6.9067
            65  C1b C    39.2000   -6.2067
            66  C1b C    40.4600   -6.8600
            67  C1b C    41.5800   -6.1600
            68  C1b C    42.7933   -6.8600
            69  C1b C    44.0067   -6.1600
            70  C1b C    45.2200   -6.8133
            71  C1b C    46.4333   -6.1133
            72  C1b C    47.6467   -6.8133
            73  C1b C    48.8600   -6.1133
            74  C1b C    50.0733   -6.7667
            75  C1a C    51.1933   -6.0667
            76  O6a O    22.8200  -14.7933
            77  O6a O    23.3800  -17.1267
            78  O1a O    23.6600   -6.9533
            79  O1a O    18.9933   -9.8000
            80  O1a O    14.1867  -12.6000
            81  C1z C    14.0000  -21.1400
            82  O2x O    12.8333  -20.4400
            83  O2a O    15.4467  -20.0200
            84  C1x C    14.0000  -22.4933
            85  C6a C    15.1667  -21.7467
            86  C1y C    11.5733  -21.1400
            87  C1y C    15.4467  -18.6667
            88  C1y C    12.8333  -23.1933
            89  O6a O    16.3333  -21.0467
            90  O6a O    15.1667  -23.1467
            91  C1y C    11.5733  -22.4933
            92  C1y C    14.2333  -17.9667
            93  C1y C    16.6133  -17.9667
            94  O1a O    12.8333  -24.5467
            95  C1y C    14.2333  -16.6133
            96  O1a O    13.0667  -18.6200
            97  C1y C    16.6133  -16.6133
            98  O2x O    15.4467  -15.9600
            99  C1b C    13.0667  -15.9600
            100 C1c C    10.3600  -20.3933
            101 C1c C    10.3600  -18.9933
            102 O2a O     9.1000  -18.2467
            103 O1a O     9.1000  -21.1400
            104 C1b C    11.5733  -18.2467
            105 N1b N    10.3600  -23.1933
            106 C5a C    10.3600  -24.6400
            107 C1a C     9.1000  -25.3400
            108 O5a O    11.5733  -25.3400
            109 O1a O    17.8733  -18.6667
            110 O1a O    13.0667  -14.5600
            111 O1a O    11.5733  -16.8467
            112 C1z C     7.8867  -17.5467
            113 O2x O     6.7200  -16.8467
            114 C1x C     7.8867  -18.9000
            115 C1y C     5.5067  -17.5467
            116 C1y C     6.7200  -19.6000
            117 C1y C     5.5067  -18.9000
            118 O1a O     6.7200  -20.9533
            119 C1c C     4.2933  -16.8000
            120 C1c C     4.2933  -15.4000
            121 C1b C     3.0333  -14.6533
            122 O1a O     3.0333  -13.2067
            123 O1a O     3.0333  -17.5467
            124 O1a O     5.5067  -14.6533
            125 N1b N     4.2933  -19.6000
            126 C5a C     4.2933  -21.0467
            127 C1a C     3.0333  -21.7467
            128 O5a O     5.5067  -21.7467
            129 C6a C     8.5867  -16.3333
            130 O6a O     9.9867  -16.3333
            131 O6a O     7.8867  -15.1200
            132 C1z C    21.0467  -22.3533
            133 O2x O    19.8333  -23.0067
            134 C1x C    22.1200  -23.0533
            135 C1y C    19.8333  -24.4067
            136 C1y C    22.1200  -24.3600
            137 C1y C    21.0000  -25.0133
            138 O1a O    23.2400  -25.0600
            139 C1c C    18.6200  -25.0600
            140 C1c C    17.4533  -24.3600
            141 C1b C    16.2400  -25.0133
            142 O1a O    15.0267  -24.3600
            143 O1a O    18.6200  -26.4600
            144 O1a O    17.4533  -22.9600
            145 N1b N    20.9533  -26.3667
            146 C5a C    22.1200  -27.1133
            147 C1a C    22.1200  -28.4667
            148 O5a O    23.3333  -26.4133
            149 C6a C    20.3933  -21.1867
            150 O6a O    21.0000  -20.0667
            151 O6a O    18.9467  -21.1867
BOND        158
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     6   2 1 #Up
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    8  13 1 #Down
            13    9  14 1
            14    9  15 1 #Up
            15   10  16 1
            16   10  17 1 #Down
            17   11  18 1 #Up
            18   12  19 1
            19   12  20 1 #Down
            20   14  21 1
            21   14  22 1 #Up
            22   23  15 1 #Up
            23   16  24 1 #Up
            24   18  25 1
            25   19  26 1 #Up
            26   19  27 1
            27   23  28 1
            28   23  29 1
            29   30  24 1 #Down
            30   25  31 2
            31   25  32 1
            32   27  33 1
            33   28  34 1
            34   28  35 1 #Down
            35   29  36 1
            36   30  37 1
            37   30  38 1
            38   34  39 1
            39   34  40 1 #Up
            40   35  41 1
            41   36  42 1 #Up
            42   37  43 1
            43   37  44 1 #Up
            44   38  45 1
            45   38  46 1 #Up
            46   39  47 1 #Up
            47   41  48 1
            48   41  49 2
            49   43  50 1
            50   45  51 1 #Down
            51   50  52 1 #Up
            52    8  11 1
            53   16  21 1
            54   36  39 1
            55   45  50 1
            56   52  53 1
            57   53  54 1
            58   54  55 1
            59   54  56 1 #Down
            60   55  57 1
            61   55  58 1 #Up
            62   56  59 1
            63   57  60 2
            64   59  61 2
            65   59  62 1
            66   60  63 1
            67   63  64 1
            68   64  65 1
            69   65  66 1
            70   66  67 1
            71   67  68 1
            72   68  69 1
            73   69  70 1
            74   70  71 1
            75   71  72 1
            76   72  73 1
            77   73  74 1
            78   74  75 1
            79    5  76 1
            80    5  77 2
            81   44  78 1
            82   22  79 1
            83   42  80 1
            84   81  82 1
            85   81  83 1 #Down
            86   81  84 1
            87   81  85 1 #Up
            88   82  86 1
            89   87  83 1 #Up
            90   84  88 1
            91   85  89 1
            92   85  90 2
            93   86  91 1
            94   87  92 1
            95   87  93 1
            96   88  94 1 #Down
            97   92  95 1
            98   92  96 1 #Up
            99   93  97 1
            100  95  98 1
            101  95  99 1 #Up
            102  97  40 1 #Up
            103  88  91 1
            104  97  98 1
            105  86 100 1
            106 100 101 1
            107 101 102 1 #Down
            108 100 103 1 #Down
            109 101 104 1
            110  91 105 1 #Up
            111 105 106 1
            112 106 107 1
            113 106 108 2
            114  93 109 1 #Down
            115  99 110 1
            116 104 111 1
            117 112 113 1
            118 112 114 1
            119 113 115 1
            120 114 116 1
            121 115 117 1
            122 116 118 1 #Down
            123 116 117 1
            124 115 119 1
            125 119 120 1
            126 120 121 1
            127 121 122 1
            128 119 123 1 #Down
            129 120 124 1 #Up
            130 117 125 1 #Up
            131 125 126 1
            132 126 127 1
            133 126 128 2
            134 112 129 1 #Up
            135 112 102 1 #Down
            136 129 130 2
            137 129 131 1
            138 132  26 1 #Down
            139 132 133 1
            140 132 134 1
            141 133 135 1
            142 134 136 1
            143 135 137 1
            144 136 138 1 #Down
            145 136 137 1
            146 135 139 1
            147 139 140 1
            148 140 141 1
            149 141 142 1
            150 139 143 1 #Down
            151 140 144 1 #Up
            152 137 145 1 #Up
            153 145 146 1
            154 146 147 1
            155 146 148 2
            156 132 149 1 #Up
            157 149 150 1
            158 149 151 2


entry: C06140
formula: C78H130N5O47R
name:
--- 
- GT1b
- Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac- alpha2->3)Gal-beta1->4Glc-beta1->1'Cer
- Neu5Ac-alpha2->3Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac- alpha2->3)LacCer

kcf:
ATOM        131
            1   C1z C    19.3200  -16.4733
            2   O2a O    16.8933  -14.0933
            3   O2x O    19.3200  -17.8733
            4   C1x C    20.4867  -15.7733
            5   C6a C    18.1067  -16.8000
            6   C1y C    16.8933  -12.8333
            7   C1y C    20.5333  -18.4800
            8   C1y C    21.7000  -16.4733
            9   C1y C    15.7733  -12.1333
            10  C1y C    18.0600  -12.1333
            11  C1y C    21.7000  -17.8267
            12  C1c C    20.5333  -19.8800
            13  O1a O    22.8667  -15.7733
            14  C1y C    15.7733  -10.7333
            15  O2a O    14.5600  -12.7867
            16  C1y C    18.0600  -10.7333
            17  O1a O    19.2267  -12.8333
            18  N1b N    22.8667  -18.4800
            19  C1c C    19.3667  -20.5333
            20  O1a O    21.7467  -20.5333
            21  O2x O    16.8933  -10.0800
            22  C1b C    14.5600  -10.0800
            23  C1y C    13.3467  -13.5333
            24  O2a O    19.2267  -10.0800
            25  C5a C    24.0800  -17.8267
            26  O2a O    18.2000  -19.8800
            27  C1b C    19.3667  -21.8867
            28  C1y C    13.3467  -14.9333
            29  O2x O    12.1333  -12.8333
            30  C1y C    20.3933   -9.3800
            31  O5a O    24.0800  -16.4267
            32  C1a C    25.2467  -18.4333
            33  O1a O    18.2000  -22.5867
            34  C1y C    12.1333  -15.6333
            35  N1b N    14.5600  -15.6333
            36  C1y C    10.9200  -13.5333
            37  C1y C    20.3933   -8.0733
            38  C1y C    21.6067  -10.0800
            39  C1y C    10.9200  -14.9333
            40  O2a O    12.1333  -16.9400
            41  C5a C    14.5600  -16.9867
            42  C1b C     9.7067  -12.8800
            43  O2x O    21.6067   -7.3733
            44  C1b C    19.2267   -7.3733
            45  C1y C    22.7733   -9.3800
            46  O1a O    21.5600  -11.4333
            47  O1a O     9.7067  -15.6333
            48  C1a C    15.7733  -17.6867
            49  O5a O    13.3467  -17.6867
            50  C1y C    22.7733   -8.0733
            51  O1a O    23.9867  -10.0800
            52  O2a O    23.9867   -7.3733
            53  C1b C    25.2000   -8.0733
            54  C1c C    26.3200   -7.3267
            55  C1c C    27.4867   -8.0267
            56  N1b N    26.3200   -6.0200
            57  C2b C    28.7000   -7.3267
            58  O1a O    27.5333   -9.4267
            59  C5a C    27.4400   -5.2733
            60  C2b C    29.9133   -8.0267
            61  O5a O    27.4400   -3.9200
            62  R   R    28.6533   -5.9733
            63  C1b C    31.1267   -7.2800
            64  C1b C    32.3400   -7.9800
            65  C1b C    33.5533   -7.2800
            66  C1b C    34.7667   -7.9333
            67  C1b C    35.8867   -7.2333
            68  C1b C    37.1000   -7.9333
            69  C1b C    38.3133   -7.2333
            70  C1b C    39.5267   -7.8867
            71  C1b C    40.7400   -7.1867
            72  C1b C    41.9533   -7.8867
            73  C1b C    43.1667   -7.1867
            74  C1b C    44.3800   -7.8400
            75  C1a C    45.5000   -7.1400
            76  O6a O    17.1733  -15.8200
            77  O6a O    17.7333  -18.1533
            78  O1a O    18.0133   -8.0267
            79  O1a O    13.3467  -10.8267
            80  O1a O     8.5400  -13.6267
            81  C1y C    10.9200  -17.6400
            82  O2x O     9.7067  -16.9400
            83  C1y C     8.4933  -17.6400
            84  C1y C     8.4933  -19.0400
            85  C1y C     9.7067  -19.7400
            86  C1y C    10.9200  -19.0400
            87  C1b C     7.3267  -16.9400
            88  O1a O     7.3733  -19.7867
            89  O2a O     9.7067  -21.1400
            90  O1a O    12.1333  -19.7400
            91  O1a O     6.1133  -17.6400
            92  C1z C     8.0267  -22.1667
            93  O2x O     6.8600  -21.4667
            94  C1x C     8.0267  -23.5667
            95  C6a C     9.1933  -22.7733
            96  C1y C     5.6467  -22.1667
            97  C1y C     6.8600  -24.2667
            98  O6a O    10.3600  -22.0733
            99  O6a O     9.1933  -24.2200
            100 C1y C     5.6467  -23.5667
            101 O1a O     6.8600  -25.5733
            102 C1c C     4.4333  -21.4200
            103 C1c C     4.4333  -20.0200
            104 C1b C     3.1733  -19.2733
            105 O1a O     3.1733  -17.8267
            106 O1a O     3.1733  -22.1667
            107 O1a O     5.6467  -19.2733
            108 N1b N     4.4333  -24.2667
            109 C5a C     4.4333  -25.6667
            110 C1a C     3.1733  -26.3667
            111 O5a O     5.6467  -26.3667
            112 C1z C    15.3533  -23.4267
            113 O2x O    14.1400  -24.0800
            114 C1x C    16.4733  -24.1267
            115 C1y C    14.1400  -25.4800
            116 C1y C    16.4733  -25.4333
            117 C1y C    15.3067  -26.0867
            118 O1a O    17.5933  -26.1333
            119 C1c C    12.9267  -26.1333
            120 C1c C    11.7133  -25.4333
            121 C1b C    10.5000  -26.0867
            122 O1a O     9.2867  -25.4333
            123 O1a O    12.9267  -27.5800
            124 O1a O    11.7133  -24.0333
            125 N1b N    15.2600  -27.4867
            126 C5a C    16.4733  -28.2333
            127 C1a C    16.4733  -29.5867
            128 O5a O    17.6867  -27.5333
            129 C6a C    14.7000  -22.2133
            130 O6a O    15.3067  -21.0933
            131 O6a O    13.2533  -22.2133
BOND        137
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     6   2 1 #Up
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    8  13 1 #Down
            13    9  14 1
            14    9  15 1 #Up
            15   10  16 1
            16   10  17 1 #Down
            17   11  18 1 #Up
            18   12  19 1
            19   12  20 1 #Down
            20   14  21 1
            21   14  22 1 #Up
            22   23  15 1 #Up
            23   16  24 1 #Up
            24   18  25 1
            25   19  26 1 #Up
            26   19  27 1
            27   23  28 1
            28   23  29 1
            29   30  24 1 #Down
            30   25  31 2
            31   25  32 1
            32   27  33 1
            33   28  34 1
            34   28  35 1 #Down
            35   29  36 1
            36   30  37 1
            37   30  38 1
            38   34  39 1
            39   34  40 1 #Up
            40   35  41 1
            41   36  42 1 #Up
            42   37  43 1
            43   37  44 1 #Up
            44   38  45 1
            45   38  46 1 #Up
            46   39  47 1 #Up
            47   41  48 1
            48   41  49 2
            49   43  50 1
            50   45  51 1 #Down
            51   50  52 1 #Up
            52    8  11 1
            53   16  21 1
            54   36  39 1
            55   45  50 1
            56   52  53 1
            57   53  54 1
            58   54  55 1
            59   54  56 1 #Down
            60   55  57 1
            61   55  58 1 #Up
            62   56  59 1
            63   57  60 2
            64   59  61 2
            65   59  62 1
            66   60  63 1
            67   63  64 1
            68   64  65 1
            69   65  66 1
            70   66  67 1
            71   67  68 1
            72   68  69 1
            73   69  70 1
            74   70  71 1
            75   71  72 1
            76   72  73 1
            77   73  74 1
            78   74  75 1
            79    5  76 1
            80    5  77 2
            81   44  78 1
            82   22  79 1
            83   42  80 1
            84   81  40 1 #Up
            85   81  82 1
            86   82  83 1
            87   83  84 1
            88   84  85 1
            89   85  86 1
            90   81  86 1
            91   83  87 1 #Up
            92   84  88 1 #Up
            93   85  89 1 #Up
            94   86  90 1 #Down
            95   87  91 1
            96   92  93 1
            97   92  89 1 #Down
            98   92  94 1
            99   92  95 1 #Up
            100  93  96 1
            101  94  97 1
            102  95  98 1
            103  95  99 2
            104  96 100 1
            105  97 101 1 #Down
            106  97 100 1
            107  96 102 1
            108 102 103 1
            109 103 104 1
            110 104 105 1
            111 102 106 1 #Down
            112 103 107 1 #Up
            113 100 108 1 #Up
            114 108 109 1
            115 109 110 1
            116 109 111 2
            117 112  26 1 #Down
            118 112 113 1
            119 112 114 1
            120 113 115 1
            121 114 116 1
            122 115 117 1
            123 116 118 1 #Down
            124 116 117 1
            125 115 119 1
            126 119 120 1
            127 120 121 1
            128 121 122 1
            129 119 123 1 #Down
            130 120 124 1 #Up
            131 117 125 1 #Up
            132 125 126 1
            133 126 127 1
            134 126 128 2
            135 112 129 1 #Up
            136 129 130 1
            137 129 131 2


entry: C06141
formula: C67H113N4O39R
name:
--- 
- GD1b
- Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac-alpha2->3)Gal- beta1->4Glc-beta1->1'Cer
- Gal-beta1->3GalNAc-beta1->4(Neu5Ac-alpha2->8Neu5Ac-alpha2->3)LacCer

kcf:
ATOM        111
            1   C1z C    23.9400  -20.3000
            2   O2a O    21.5133  -17.9667
            3   O2x O    23.9400  -21.7000
            4   C1x C    25.0600  -19.6467
            5   C6a C    22.7267  -20.6267
            6   C1y C    21.5133  -16.7067
            7   C1y C    25.1067  -22.3533
            8   C1y C    26.2733  -20.3000
            9   C1y C    20.3467  -16.0067
            10  C1y C    22.6800  -16.0067
            11  C1y C    26.2733  -21.6533
            12  C1c C    25.1067  -23.7067
            13  O1a O    27.3933  -19.6467
            14  C1y C    20.3467  -14.6533
            15  O2a O    19.1800  -16.6600
            16  C1y C    22.6800  -14.6533
            17  O1a O    23.8467  -16.7067
            18  N1b N    27.3933  -22.3533
            19  C1c C    23.9867  -24.3600
            20  O1a O    26.3200  -24.3600
            21  O2x O    21.5133  -14.0000
            22  C1b C    19.1800  -14.0000
            23  C1y C    17.9667  -17.4067
            24  O2a O    23.8467  -14.0000
            25  C5a C    28.6067  -21.6533
            26  O2a O    22.8200  -23.7067
            27  C1b C    23.9867  -25.6667
            28  C1y C    17.9667  -18.7600
            29  O2x O    16.8000  -16.7067
            30  C1y C    24.9667  -13.3467
            31  O5a O    28.6067  -20.3000
            32  C1a C    29.7267  -22.3067
            33  C1z C    19.3667  -26.2267
            34  O1a O    22.8200  -26.3667
            35  C1y C    16.8000  -19.4600
            36  N1b N    19.1800  -19.4600
            37  C1y C    15.5867  -17.4067
            38  C1y C    24.9667  -11.9933
            39  C1y C    26.1800  -14.0000
            40  C1y C    15.5867  -18.7600
            41  O2a O    16.8000  -20.7667
            42  C5a C    19.1800  -20.8133
            43  C1b C    14.4200  -16.7533
            44  O2x O    26.1800  -11.2933
            45  C1b C    23.8467  -11.2933
            46  C1y C    27.3000  -13.3467
            47  O1a O    26.1333  -15.3533
            48  O1a O    14.4200  -19.4600
            49  C1a C    20.3467  -21.5133
            50  O5a O    17.9667  -21.5133
            51  C1y C    27.3000  -11.9933
            52  O1a O    28.5133  -14.0000
            53  O2a O    28.5133  -11.2933
            54  C1b C    29.6800  -11.9933
            55  C1c C    30.8467  -11.2933
            56  C1c C    32.0133  -11.9467
            57  N1b N    30.8467   -9.9400
            58  C2b C    33.2267  -11.2933
            59  O1a O    32.0600  -13.3933
            60  C5a C    31.9667   -9.1933
            61  C2b C    34.3933  -11.9467
            62  O5a O    31.9667   -7.8867
            63  R   R    33.1800   -9.8933
            64  C1b C    35.5600  -11.2467
            65  C1b C    36.7733  -11.9000
            66  C1b C    37.9400  -11.2467
            67  C1b C    39.1533  -11.8533
            68  C1b C    40.3200  -11.2000
            69  C1b C    41.5333  -11.8533
            70  C1b C    42.7000  -11.2000
            71  C1b C    43.9133  -11.8067
            72  C1b C    45.0800  -11.1533
            73  C1b C    46.2933  -11.8067
            74  C1b C    47.4600  -11.1533
            75  C1b C    48.6733  -11.7600
            76  C1a C    49.8400  -11.1067
            77  O6a O    21.7933  -19.6933
            78  O6a O    22.3533  -21.9800
            79  O2x O    18.0133  -26.2267
            80  C1x C    20.0200  -27.3933
            81  C1y C    17.3133  -27.4400
            82  C1y C    19.4133  -28.5600
            83  C1y C    18.0133  -28.5600
            84  O1a O    20.0200  -29.7267
            85  C1c C    15.9133  -27.4400
            86  C1c C    15.2133  -26.2267
            87  C1b C    13.8133  -26.2267
            88  O1a O    13.0667  -25.0600
            89  O1a O    15.2133  -28.7000
            90  O1a O    15.8667  -25.0133
            91  N1b N    17.3133  -29.7733
            92  C5a C    18.0133  -30.9867
            93  C1a C    17.3133  -32.1533
            94  O5a O    19.4133  -30.9867
            95  C6a C    19.3667  -24.8733
            96  O6a O    20.4867  -24.1733
            97  O6a O    18.1067  -24.1733
            98  O1a O    22.6333  -11.9933
            99  O1a O    18.0133  -14.7467
            100 O1a O    13.2533  -17.5000
            101 C1y C    13.1600  -21.4667
            102 C1y C    13.1600  -22.8667
            103 C1y C    14.3733  -23.5667
            104 C1y C    15.5867  -22.8667
            105 C1y C    15.5867  -21.4667
            106 O2x O    14.3733  -20.7667
            107 O1a O    11.9467  -23.5667
            108 C1b C    11.9467  -20.7667
            109 O1a O    14.3733  -24.9667
            110 O1a O    16.8000  -23.5667
            111 O1a O    10.7333  -21.4667
BOND        116
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     6   2 1 #Up
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     6  10 1
            10    7  11 1
            11    7  12 1
            12    8  13 1 #Down
            13    9  14 1
            14    9  15 1 #Up
            15   10  16 1
            16   10  17 1 #Down
            17   11  18 1 #Up
            18   12  19 1
            19   12  20 1 #Down
            20   14  21 1
            21   14  22 1 #Up
            22   23  15 1 #Up
            23   16  24 1 #Up
            24   18  25 1
            25   19  26 1 #Up
            26   19  27 1
            27   23  28 1
            28   23  29 1
            29   30  24 1 #Down
            30   25  31 2
            31   25  32 1
            32   33  26 1 #Down
            33   27  34 1
            34   28  35 1
            35   28  36 1 #Down
            36   29  37 1
            37   30  38 1
            38   30  39 1
            39   35  40 1
            40   35  41 1 #Up
            41   36  42 1
            42   37  43 1 #Up
            43   38  44 1
            44   38  45 1 #Up
            45   39  46 1
            46   39  47 1 #Up
            47   40  48 1 #Up
            48   42  49 1
            49   42  50 2
            50   44  51 1
            51   46  52 1 #Down
            52   51  53 1 #Up
            53    8  11 1
            54   16  21 1
            55   37  40 1
            56   46  51 1
            57   53  54 1
            58   54  55 1
            59   55  56 1
            60   55  57 1 #Down
            61   56  58 1
            62   56  59 1 #Up
            63   57  60 1
            64   58  61 2
            65   60  62 2
            66   60  63 1
            67   61  64 1
            68   64  65 1
            69   65  66 1
            70   66  67 1
            71   67  68 1
            72   68  69 1
            73   69  70 1
            74   70  71 1
            75   71  72 1
            76   72  73 1
            77   73  74 1
            78   74  75 1
            79   75  76 1
            80    5  77 1
            81    5  78 2
            82   33  79 1
            83   33  80 1
            84   79  81 1
            85   80  82 1
            86   81  83 1
            87   82  84 1 #Down
            88   82  83 1
            89   81  85 1
            90   85  86 1
            91   86  87 1
            92   87  88 1
            93   85  89 1 #Down
            94   86  90 1 #Up
            95   83  91 1 #Up
            96   91  92 1
            97   92  93 1
            98   92  94 2
            99   33  95 1 #Up
            100  95  96 1
            101  95  97 2
            102  45  98 1
            103  22  99 1
            104  43 100 1
            105 101 102 1
            106 102 103 1
            107 103 104 1
            108 104 105 1
            109 105 106 1
            110 101 106 1
            111 105  41 1 #Up
            112 102 107 1 #Up
            113 101 108 1 #Up
            114 103 109 1 #Up
            115 104 110 1 #Down
            116 108 111 1


entry: C06142
name: --- - 1-Butanol - n-Butanol
formula: C4H10O
kcf:
ATOM        5
            1   C1b C    24.4358  -15.4702
            2   C1b C    23.2158  -14.7756
            3   C1b C    25.6384  -14.7639
            4   C1a C    22.0074  -15.4761
            5   O1a O    26.8526  -15.4702
BOND        4
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1


entry: C06143
name: --- - Poly-beta-hydroxybutyrate
formula: (C4H6O2)n
kcf:
ATOM        8
            1   C1c C    -0.3931   -0.3724
            2   C1b C     0.2931   -0.7690
            3   O1a O    -0.3931    0.4172
            4   C1a C    -1.2655   -0.7690
            5   C4a C     0.9828   -0.3724
            6   Z   *    -1.8690    1.2724
            7   O4a O     0.9828    0.4172
            8   Z   *     1.9035   -0.7690
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 2
            7     5   8 1


entry: C06144
name: --- - 3-Butynoate
formula: C4H4O2
kcf:
ATOM        6
            1   C1b C    22.1296  -17.2416
            2   C6a C    23.3448  -16.5372
            3   C3b C    20.9144  -16.5502
            4   O6a O    24.5534  -17.2416
            5   O6a O    23.3319  -15.1346
            6   C3a C    19.7400  -15.8200
BOND        5
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 3


entry: C06145
name: --- - 3-Butyn-1-al
formula: C4H4O
kcf:
ATOM        5
            1   C1b C    22.1197  -16.5176
            2   C3b C    20.9054  -15.8200
            3   C4a C    23.3340  -15.8135
            4   O4a O    24.5418  -16.5176
            5   C3a C    19.7400  -15.1200
BOND        4
            1     1   2 1
            2     1   3 1
            3     3   4 2
            4     2   5 3


entry: C06146
name: --- - 3-Butyn-1-ol
formula: C4H6O
kcf:
ATOM        5
            1   C1b C    22.1197  -16.5176
            2   C3b C    20.9054  -15.8200
            3   C1b C    23.3340  -15.8135
            4   O1a O    24.5418  -16.5176
            5   C3a C    19.7400  -15.1200
BOND        4
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     2   5 3


entry: C06147
name: --- - ((R)-3-Hydroxybutanoyl)(n-2)
formula: (C4H6O2)n
kcf:
ATOM        8
            1   C1c C    -0.4759   -0.3345
            2   C1b C     0.2414   -0.7483
            3   O1a O    -0.4759    0.4931
            4   C1a C    -1.1931   -0.7483
            5   C4a C     0.9621   -0.3345
            6   Z   *    -1.8241    1.1345
            7   O4a O     0.9621    0.4931
            8   Z   *     1.9241   -0.7483
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   7 2
            7     5   8 1


entry: C06148
name: --- - 2,5-Diamino-6-(5'-triphosphoryl-3',4'-trihydroxy-2'-oxopentyl)- amino-4-oxopyrimidine
formula: C9H18N5O14P3
kcf:
ATOM        31
            1   C8y C    -3.3345    0.0828
            2   C8y C    -3.3345    0.8345
            3   N1b N    -2.6931   -0.2897
            4   N5x N    -3.9828   -0.2897
            5   C8y C    -3.9828    1.2103
            6   N1a N    -2.6931    1.2138
            7   C1b C    -2.0448    0.0828
            8   C8y C    -4.6345    0.0828
            9   N4x N    -4.6345    0.8345
            10  O5x O    -3.9931    1.9586
            11  C5a C    -1.4000   -0.2897
            12  N1a N    -5.2828   -0.2862
            13  C1c C    -0.7552    0.0828
            14  O5a O    -1.4034   -1.0414
            15  C1c C    -0.1069   -0.2897
            16  O1a O    -0.7586    0.8345
            17  C1b C     0.5379    0.0828
            18  O1a O    -0.1138   -1.0414
            19  O2b O     1.1828   -0.2897
            20  P1b P     1.9345   -0.2897
            21  O2c O     2.6828   -0.2897
            22  O1c O     1.9276    0.4586
            23  O3b O     1.9276   -1.0414
            24  P1b P     3.4345   -0.2897
            25  O2c O     4.1828   -0.2897
            26  O1c O     3.4276    0.4586
            27  O3b O     3.4276   -1.0414
            28  P1b P     4.9345   -0.2897
            29  O1c O     5.6828   -0.2897
            30  O1c O     4.9276    0.4586
            31  O3b O     4.9276   -1.0414
BOND        31
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    7  11 1
            11    8  12 1
            12   11  13 1
            13   11  14 2
            14   13  15 1
            15   13  16 1
            16   15  17 1
            17   15  18 1
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31    8   9 1


entry: C06149
name: --- - 6-(3'-Triphosphoryl-1'-methylglyceryl)-7-methyl-7,8-dihydrobiopterin
formula: C11H20N5O13P3
kcf:
ATOM        32
            1   C8y C    -2.8862    0.0931
            2   C8y C    -2.8862   -0.6552
            3   N2x N    -2.2448    0.4724
            4   C8y C    -3.5379    0.4690
            5   N1x N    -2.2448   -1.0310
            6   N5x N    -3.5379   -1.0310
            7   C2y C    -1.6000    0.1000
            8   N4x N    -4.1862    0.0931
            9   O5x O    -3.5448    1.2207
            10  C1y C    -1.6000   -0.6552
            11  C8y C    -4.1862   -0.6552
            12  C1d C    -0.9517    0.4793
            13  C1a C    -1.6035   -1.4069
            14  N1a N    -4.8345   -1.0276
            15  C1c C    -0.3069    0.1034
            16  C1a C    -1.3310    1.1276
            17  O1a O    -0.5828    1.1276
            18  C1b C     0.3379    0.4793
            19  O1a O    -0.3103   -0.6483
            20  O2b O     0.9862    0.1034
            21  P1b P     1.7345    0.1034
            22  O2c O     2.4862    0.1034
            23  O1c O     1.7310    0.8517
            24  O3b O     1.7310   -0.6483
            25  P1b P     3.2345    0.1034
            26  O2c O     3.9862    0.1034
            27  O1c O     3.2310    0.8517
            28  O3b O     3.2310   -0.6483
            29  P1b P     4.7345    0.1034
            30  O1c O     5.4862    0.1034
            31  O1c O     4.7310    0.8517
            32  O3b O     4.7310   -0.6483
BOND        33
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 1
            15   12  16 1
            16   12  17 1
            17   15  18 1
            18   15  19 1
            19   18  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 1
            23   21  24 2
            24   22  25 1
            25   25  26 1
            26   25  27 1
            27   25  28 2
            28   26  29 1
            29   29  30 1
            30   29  31 1
            31   29  32 2
            32    7  10 1
            33    8  11 1


entry: C06152
name: --- - muco-Inositol
formula: C6H12O6
kcf:
ATOM        12
            1   C1y C     0.7172    0.4138
            2   C1y C     0.0000    0.8276
            3   C1y C     0.7172   -0.4138
            4   O1a O     1.4379    0.8276
            5   C1y C    -0.7138    0.4138
            6   O1a O    -0.0034    1.6552
            7   C1y C     0.0000   -0.8276
            8   O1a O     1.4379   -0.8276
            9   C1y C    -0.7138   -0.4138
            10  O1a O    -1.4345    0.8276
            11  O1a O    -0.0034   -1.6552
            12  O1a O    -1.4345   -0.8276
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 1 #Up
            11    9  12 1 #Down
            12    7   9 1


entry: C06153
name: --- - scyllo-Inositol
formula: C6H12O6
kcf:
ATOM        12
            1   C1y C     0.7172    0.4138
            2   C1y C     0.7172   -0.4138
            3   C1y C     0.0000    0.8276
            4   O1a O     1.4379    0.8276
            5   C1y C     0.0000   -0.8276
            6   O1a O     1.4379   -0.8276
            7   C1y C    -0.7138    0.4138
            8   O1a O    -0.0034    1.6552
            9   C1y C    -0.7138   -0.4138
            10  O1a O    -0.0034   -1.6552
            11  O1a O    -1.4345    0.8276
            12  O1a O    -1.4345   -0.8276
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Up
            11    9  12 1 #Down
            12    7   9 1


entry: C06155
name: --- - L-myo-Inositol 5-phosphate
formula: C6H13O9P
kcf:
ATOM        16
            1   P1b P     1.4897    0.5655
            2   O2b O     0.7379    0.5655
            3   O1c O     2.2379    0.5655
            4   O1c O     1.4828    1.3138
            5   O3b O     1.4828   -0.1862
            6   C1y C     0.0966    0.1828
            7   C1y C     0.0931   -0.5690
            8   C1y C    -0.5517    0.5586
            9   C1y C    -0.5586   -0.9414
            10  O1a O     0.7345   -0.9414
            11  C1y C    -1.2034    0.1897
            12  O1a O    -0.5586    1.3138
            13  C1y C    -1.2069   -0.5621
            14  O1a O    -0.5655   -1.6862
            15  O1a O    -1.8517    0.5655
            16  O1a O    -1.8586   -0.9310
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Up
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Down
            10    8  11 1
            11    8  12 1 #Down
            12    9  13 1
            13    9  14 1 #Up
            14   11  15 1 #Up
            15   13  16 1 #Up
            16   11  13 1


entry: C06156
name: --- - alpha-D-Glucosamine 1-phosphate - D-Glucosamine 1-phosphate
formula: C6H14NO8P
kcf:
ATOM        16
            1   C1y C    17.2714  -14.5650
            2   O2x O    16.5565  -14.1440
            3   C1y C    17.2680  -15.3958
            4   O2b O    17.9836  -14.1405
            5   C1y C    15.8339  -14.5581
            6   C1y C    16.5496  -15.8065
            7   N1a N    17.9802  -15.8065
            8   P1b P    18.8145  -14.1405
            9   C1y C    15.8305  -15.3855
            10  C1b C    15.1190  -14.1405
            11  O1a O    16.5427  -16.6339
            12  O1c O    18.8180  -13.3130
            13  O1c O    19.6419  -14.1405
            14  O3b O    18.8180  -14.9714
            15  O1a O    15.1079  -15.7954
            16  O1a O    14.3964  -14.5546
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    8  13 1
            13    8  14 2
            14    9  15 1 #Down
            15   10  16 1
            16    6   9 1


entry: C06157
name: --- - S-Glutaryldihydrolipoamide
formula: C13H23NO4S2
kcf:
ATOM        20
            1   C1c C    19.6958  -19.0132
            2   C1b C    20.9050  -19.7142
            3   S1a S    18.4808  -19.7142
            4   C1b C    22.1142  -19.0132
            5   C1b C    23.3234  -19.7142
            6   C1b C    24.5386  -19.0132
            7   C5a C    25.7478  -19.7142
            8   N1a N    26.9511  -19.0015
            9   O5a O    25.7418  -21.1162
            10  C1b C    19.6967  -17.6403
            11  C1b C    18.4647  -16.9277
            12  S2a S    17.2581  -17.6233
            13  C5a C    16.0776  -16.9400
            14  C1b C    14.8651  -17.6400
            15  C1b C    13.6527  -16.9400
            16  C1b C    12.4403  -17.6400
            17  C6a C    11.2278  -16.9400
            18  O6a O    10.0154  -17.6400
            19  O5a O    16.0783  -15.5402
            20  O6a O    11.2278  -15.5403
BOND        19
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 2
            9     1  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   13  19 2
            19   17  20 2


entry: C06158
name: --- - D-Fucono-1,4-lactone
formula: C6H10O5
kcf:
ATOM        11
            1   C1y C    33.5300  -13.3700
            2   C1y C    34.0200  -14.7000
            3   O7x O    34.6500  -12.5300
            4   C1c C    32.2000  -12.8800
            5   C1y C    35.4200  -14.7000
            6   O1a O    33.1800  -15.8200
            7   C7x C    35.8400  -13.3700
            8   O1a O    31.9200  -11.5500
            9   C1a C    31.2200  -13.8600
            10  O1a O    36.1900  -15.8200
            11  O7x O    37.1700  -12.8800
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1 #Up
            8     4   9 1
            9     5  10 1 #Down
            10    7  11 2
            11    5   7 1


entry: C06159
name: --- - 2-Dehydro-3-deoxy-D-fuconate
formula: C6H10O5
kcf:
ATOM        11
            1   C1b C    28.4200  -19.9500
            2   C1c C    29.6100  -20.6500
            3   C5a C    27.2300  -20.6500
            4   C1c C    30.8700  -19.9500
            5   O1a O    29.6100  -22.0500
            6   C6a C    25.9700  -19.9500
            7   O5a O    27.2300  -22.0500
            8   C1a C    32.0600  -20.6500
            9   O1a O    30.8700  -18.5500
            10  O6a O    24.7800  -20.6500
            11  O6a O    25.9700  -18.5500
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Down
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 1 #Down
            9     6  10 1
            10    6  11 2


entry: C06160
formula: C16H17NO3
name:
--- 
- (S)-Norcoclaurine
- 6,7-Dihydroxy-(1S)-[(4-hydroxyphenyl)methyl]-1,2,3,4- tetrahydroisoquinoline

kcf:
ATOM        20
            1   C8y C    -0.6448   -0.5724
            2   C1y C     0.0724   -0.1586
            3   C8y C    -0.6483   -1.4034
            4   C8x C    -1.3621   -0.1552
            5   C1b C     0.0759    0.6655
            6   N1x N     0.7897   -0.5793
            7   C8x C    -1.3621   -1.8138
            8   C1x C     0.0655   -1.8172
            9   C8y C    -2.0828   -0.5724
            10  C8y C     0.7931    1.0759
            11  C1x C     0.7862   -1.4103
            12  C8y C    -2.0828   -1.4034
            13  O1a O    -2.7966   -0.1621
            14  C8x C     1.5035    0.6586
            15  C8x C     0.7931    1.9000
            16  O1a O    -2.7966   -1.8172
            17  C8x C     2.2207    1.0690
            18  C8x C     1.5103    2.3069
            19  C8y C     2.2241    1.8931
            20  O1a O     2.9379    2.3034
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12    9  13 1
            13   10  14 2
            14   10  15 1
            15   12  16 1
            16   14  17 1
            17   15  18 2
            18   17  19 2
            19   19  20 1
            20    8  11 1
            21    9  12 1
            22   18  19 1


entry: C06161
formula: C17H19NO3
name:
--- 
- (S)-Coclaurine
- (S)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-7- isoquinolinol
- 1-(p-Hydroxybenzyl)-6-methoxy-7-hydroxy-1,2,3,4- tetrahydroisoquinoline

kcf:
ATOM        21
            1   C8y C    -0.4828   -0.5103
            2   C1y C     0.2379   -0.0966
            3   C8y C    -0.4862   -1.3414
            4   C8x C    -1.2000   -0.0931
            5   C1b C     0.2414    0.7310
            6   N1x N     0.9552   -0.5172
            7   C8x C    -1.2000   -1.7517
            8   C1x C     0.2310   -1.7552
            9   C8y C    -1.9172   -0.5103
            10  C8y C     0.9621    1.1414
            11  C1x C     0.9517   -1.3448
            12  C8y C    -1.9172   -1.3414
            13  O1a O    -2.6345   -0.0931
            14  C8x C     0.9621    1.9690
            15  C8x C     1.6828    0.7276
            16  O2a O    -2.6345   -1.7517
            17  C8x C     1.6828    2.3862
            18  C8x C     2.4000    1.1414
            19  C1a C    -3.3483   -1.3414
            20  C8y C     2.4000    1.9690
            21  O1a O     3.1138    2.3862
BOND        23
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12    9  13 1
            13   10  14 1
            14   10  15 2
            15   12  16 1
            16   14  17 2
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   20  21 1
            21    8  11 1
            22    9  12 1
            23   18  20 2


entry: C06162
name: --- - Sanguinarine
formula: C20H14NO4
kcf:
ATOM        25
            1   C8y C    15.6440   -8.8814
            2   C8y C    14.9303   -9.2922
            3   C8y C    16.3618   -9.3076
            4   C8x C    15.6579   -8.0598
            5   C8y C    14.9149  -10.1152
            6   C8x C    14.2139   -8.8674
            7   C8y C    17.0755   -8.9038
            8   N5y N    16.3548  -10.1362 #+
            9   C8x C    16.3772   -7.6560
            10  C8x C    15.6327  -10.5414
            11  C8x C    13.4932   -9.2852
            12  C8y C    17.0894   -8.0766
            13  C8x C    17.7793   -9.3230
            14  C1a C    17.0726  -10.5485
            15  C8x C    17.8018   -7.6784
            16  C8y C    18.4972   -8.9136
            17  C8y C    18.5111   -8.0906
            18  O2x O    19.2725   -9.1829
            19  O2x O    19.2950   -7.8551
            20  C1x C    19.7688   -8.5253
            21  C8y C    14.1989  -10.5365
            22  C8y C    13.4862  -10.1138
            23  O2x O    12.8639  -10.6610
            24  C1x C    13.1921  -11.4218
            25  O2x O    14.0171  -11.3449
BOND        30
            1     2   6 1
            2     3   7 1
            3     3   8 1
            4     4   9 2
            5     5  21 1
            6     5  10 1
            7     6  11 2
            8     7  12 2
            9     7  13 1
            10    8  14 1
            11   12  15 1
            12   13  16 2
            13   15  17 2
            14   16  18 1
            15   17  19 1
            16   18  20 1
            17    8  10 2
            18    9  12 1
            19   11  22 1
            20   16  17 1
            21   19  20 1
            22    1   2 1
            23    1   3 2
            24    1   4 1
            25    2   5 2
            26   21  22 2
            27   22  23 1
            28   23  24 1
            29   24  25 1
            30   25  21 1


entry: C06163
name: --- - (S)-cis-N-methylstylopine
formula: C20H20NO4
kcf:
ATOM        25
            1   C8y C    -0.8793   -0.5862
            2   C1y C    -0.1621   -0.1724
            3   C8y C    -0.8759   -1.4172
            4   C8x C    -1.5966   -0.1690
            5   N2y N     0.5586   -0.5793 #+
            6   C1x C    -0.1690    0.6552
            7   C8x C    -1.5966   -1.8379
            8   C1x C    -0.1517   -1.8276
            9   C8y C    -2.3172   -0.5862
            10  C1x C     1.2690   -0.1552
            11  C1x C     0.5655   -1.4069
            12  C1a C     1.2690   -0.9931
            13  C8y C     0.5448    1.0759
            14  C8y C    -2.3172   -1.4207
            15  O2x O    -3.1138   -0.3276
            16  C8y C     1.2621    0.6724
            17  C8x C     0.5310    1.8966
            18  O2x O    -3.1138   -1.6828
            19  C1x C    -3.6069   -1.0069
            20  C8y C     1.9690    1.0897
            21  C8x C     1.2414    2.3172
            22  C8y C     1.9586    1.9138
            23  O2x O     2.7586    0.8448
            24  O2x O     2.7414    2.1828
            25  C1x C     3.2345    1.5207
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    9  15 1
            15   10  16 1
            16   13  17 1
            17   14  18 1
            18   15  19 1
            19   16  20 1
            20   17  21 2
            21   20  22 2
            22   20  23 1
            23   22  24 1
            24   23  25 1
            25    8  11 1
            26    9  14 2
            27   13  16 2
            28   18  19 1
            29   21  22 1
            30   24  25 1


entry: C06165
name: --- - Macarpine
formula: C22H18NO6
comment: Isoquinoline Alkaloids: Benzophenanthridine
kcf:
ATOM        29
            1   C8y C    15.6523  -15.2397
            2   C8y C    14.9386  -15.6505
            3   C8y C    16.3701  -15.6659
            4   C8x C    15.6663  -14.4181
            5   C8y C    14.9232  -16.4735
            6   C8y C    14.2222  -15.2257
            7   C8y C    17.0838  -15.2621
            8   N5y N    16.3631  -16.4945 #+
            9   C8y C    16.3855  -14.0143
            10  C8x C    15.6411  -16.8998
            11  C8x C    13.5015  -15.6435
            12  O2a O    14.2277  -14.4027
            13  C8y C    17.0978  -14.4350
            14  C8x C    17.7877  -15.6813
            15  C1a C    17.0809  -16.9068
            16  C1a C    13.5099  -13.9890
            17  C8x C    17.8101  -14.0368
            18  C8y C    18.5055  -15.2719
            19  C8y C    18.5195  -14.4489
            20  O2x O    19.2809  -15.5412
            21  O2x O    19.3033  -14.2134
            22  C1x C    19.7772  -14.8836
            23  C8y C    14.2072  -16.8948
            24  C8y C    13.4945  -16.4721
            25  O2x O    12.8722  -17.0193
            26  C1x C    13.2004  -17.7801
            27  O2x O    14.0254  -17.7032
            28  O2a O    16.3946  -13.1894
            29  C1a C    15.6847  -12.7691
BOND        34
            1     3   8 1
            2     4   9 2
            3     5  23 1
            4     5  10 1
            5     6  11 2
            6     6  12 1
            7     7  13 2
            8     7  14 1
            9     8  15 1
            10   12  16 1
            11   13  17 1
            12   14  18 2
            13   17  19 2
            14   18  20 1
            15   19  21 1
            16   20  22 1
            17    8  10 2
            18    9  13 1
            19   11  24 1
            20   18  19 1
            21   21  22 1
            22    1   2 1
            23    1   3 2
            24    1   4 1
            25    2   5 2
            26   23  24 2
            27   24  25 1
            28   25  26 1
            29   26  27 1
            30   27  23 1
            31    2   6 1
            32    9  28 1
            33    3   7 1
            34   28  29 1


entry: C06167
formula: C19H22NO4
name:
--- 
- 1,2-Dehydroreticuline
- 1,2-Dehydroreticulinium
- 3,4-Dihydro-7-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6- methoxy-2-(methyl-14C)-isoquinolinium

kcf:
ATOM        24
            1   C8y C    -0.8345   -0.6138
            2   C2y C    -0.1138   -0.2103
            3   C8y C    -0.8379   -1.4448
            4   C8x C    -1.5448   -0.1966
            5   C1b C    -0.1138    0.6138
            6   N2y N     0.6034   -0.6207 #+
            7   C8x C    -1.5552   -1.8552
            8   C1x C    -0.1207   -1.8621
            9   C8y C    -2.2655   -0.6034
            10  C8y C     0.6034    1.0276
            11  C1x C     0.6000   -1.4483
            12  C1a C     1.3172   -0.2069
            13  C8y C    -2.2724   -1.4310
            14  O1a O    -2.9793   -0.1897
            15  C8x C     1.3172    0.6172
            16  C8x C     0.6034    1.8517
            17  O2a O    -2.9931   -1.8414
            18  C8y C     2.0276    1.0310
            19  C8x C     1.3138    2.2621
            20  C1a C    -3.7103   -1.4241
            21  C8y C     2.0276    1.8552
            22  O1a O     2.7345    0.6034
            23  O2a O     2.7414    2.2552
            24  C1a C     3.4517    1.8345
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   10  15 2
            15   10  16 1
            16   13  17 1
            17   15  18 1
            18   16  19 2
            19   17  20 1
            20   18  21 2
            21   18  22 1
            22   21  23 1
            23   23  24 1
            24    8  11 1
            25    9  13 2
            26   19  21 1


entry: C06171
name: --- - 7,8-Didehydro-4,5-epoxy-3-methoxy-17-methoxy-(5_)-morphinan-6-one - Codeinone
formula: C18H19NO3
kcf:
ATOM        22
            1   C1z C    -0.1828   -0.4138
            2   C8y C    -0.1862    0.3897
            3   C1y C     0.5069   -0.8207
            4   C1y C    -0.8862   -0.8103
            5   C1x C     0.5069   -0.0034
            6   C8y C    -0.8862    0.7897
            7   C8y C     0.5103    0.7897
            8   C1y C     1.2069   -0.4207
            9   C2x C     0.5034   -1.6241
            10  O2x O    -1.6862    0.0448
            11  C5x C    -0.8897   -1.6138
            12  C1x C     1.9000   -0.0172
            13  C8y C    -0.8862    1.6000
            14  C1x C     1.2103    0.3862
            15  C8x C     0.5103    1.6000
            16  N1y N     1.9069   -0.8276
            17  C2x C    -0.1966   -2.0207
            18  O5x O    -1.5931   -2.0172
            19  C8x C    -0.1828    2.0035
            20  O2a O    -1.5862    2.0035
            21  C1a C     2.6862   -0.6138
            22  C1a C    -2.2862    1.6000
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15    8  16 1 #Up
            16    9  17 2
            17   11  18 2
            18   13  19 2
            19   13  20 1
            20   16  21 1
            21   20  22 1
            22    6  10 1
            23    8  14 1
            24   11  17 1
            25   12  16 1
            26   15  19 1


entry: C06172
name: --- - Neopinone
formula: C18H19NO3
kcf:
ATOM        22
            1   C1z C    -0.1862   -0.4103
            2   C8y C    -0.1862    0.3897
            3   C2y C     0.5069   -0.8138
            4   C1y C    -0.8793   -0.8034
            5   C1x C     0.5069    0.0000
            6   C8y C    -0.8828    0.7897
            7   C8y C     0.5103    0.7897
            8   C1y C     1.2034   -0.4172
            9   C2x C     0.5034   -1.6138
            10  O2x O    -1.6724   -0.0138
            11  C5x C    -0.8862   -1.6035
            12  C1x C     1.8931   -0.0138
            13  C8y C    -0.8828    1.5931
            14  C1x C     1.2069    0.3862
            15  C8x C     0.5103    1.5931
            16  N1y N     1.9000   -0.8207
            17  C1x C    -0.1966   -2.0103
            18  O5x O    -1.6035   -2.0069
            19  C8x C    -0.1828    1.9966
            20  O2a O    -1.5759    1.9966
            21  C1a C     2.6724   -0.6103
            22  C1a C    -2.2759    1.5966
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15    8  16 1 #Up
            16    9  17 1
            17   11  18 2
            18   13  19 2
            19   13  20 1
            20   16  21 1
            21   20  22 1
            22    6  10 1
            23    8  14 1
            24   11  17 1
            25   12  16 1
            26   15  19 1


entry: C06173
name: --- - Thebaine
formula: C19H21NO3
comment: Isoquinoline Alkaloids: Morphinan
kcf:
ATOM        23
            1   C1z C    -0.0828   -0.3414
            2   C8y C    -0.0862    0.4586
            3   C2y C     0.6069   -0.7448
            4   C1y C    -0.7793   -0.7345
            5   C1x C     0.6103    0.0690
            6   C8y C    -0.7828    0.8586
            7   C8y C     0.6103    0.8586
            8   C1y C     1.3035   -0.3483
            9   C2x C     0.6034   -1.5448
            10  O2x O    -1.5690    0.0552
            11  C2y C    -0.7862   -1.5345
            12  C1x C     1.9931    0.0552
            13  C8y C    -0.7828    1.6655
            14  C1x C     1.3069    0.4552
            15  C8x C     0.6103    1.6655
            16  N1y N     2.0000   -0.7517
            17  C2x C    -0.0966   -1.9414
            18  O2a O    -1.5035   -1.9379
            19  C8x C    -0.0828    2.0655
            20  O2a O    -1.4759    2.0655
            21  C1a C     2.7759   -0.5414
            22  C1a C    -2.2138   -1.5207
            23  C1a C    -2.1759    1.6655
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15    8  16 1 #Up
            16    9  17 1
            17   11  18 1
            18   13  19 2
            19   13  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1
            23    6  10 1
            24    8  14 1
            25   11  17 2
            26   12  16 1
            27   15  19 1


entry: C06174
name: --- - Codeine - (5alpha,6alpha)-7,8-Didehydro-4,5-epoxy-3-methoxy-17- methylmorphinan-6-ol
formula: C18H21NO3
kcf:
ATOM        22
            1   C1z C    26.2749  -14.7048
            2   C8y C    26.2458  -13.3977
            3   C1y C    27.3733  -15.3667
            4   C1y C    25.1072  -15.3498
            5   C1x C    27.3733  -14.0373
            6   C8y C    25.1072  -12.7471
            7   C8y C    27.3789  -12.7471
            8   C1y C    28.5120  -14.7160
            9   C2x C    27.3676  -16.6736
            10  O2x O    23.8057  -13.9588
            11  C1y C    25.1014  -16.6569
            12  C1x C    29.6861  -14.0831
            13  C8y C    25.1072  -11.4290
            14  C1x C    28.5176  -13.4034
            15  C8x C    27.3789  -11.4290
            16  N1y N    29.6509  -15.3780
            17  C2x C    26.2289  -17.3188
            18  O1a O    23.9572  -17.3131
            19  C8x C    26.2514  -10.7725
            20  O2a O    23.9684  -10.7725
            21  C1a C    22.8297  -11.4290
            22  C1a C    31.0509  -15.3780
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15    8  16 1 #Up
            16    9  17 2
            17   11  18 1 #Down
            18   13  19 2
            19   13  20 1
            20   20  21 1
            21    6  10 1
            22    8  14 1
            23   11  17 1
            24   12  16 1
            25   15  19 1
            26   16  22 1


entry: C06175
name: --- - Oripavine
formula: C18H19NO3
kcf:
ATOM        22
            1   C1z C    -0.1759   -0.2586
            2   C8y C    -0.1793    0.5172
            3   C2y C     0.4897   -0.6517
            4   C1y C    -0.8517   -0.6414
            5   C1x C     0.4862    0.1345
            6   C8y C    -0.8552    0.9069
            7   C8y C     0.4897    0.9069
            8   C1y C     1.1655   -0.2655
            9   C2x C     0.4862   -1.4276
            10  O2x O    -1.6310    0.1862
            11  C2y C    -0.8586   -1.4172
            12  C1x C     1.8379    0.1276
            13  C8y C    -0.8552    1.6862
            14  C1x C     1.1690    0.5138
            15  C8x C     0.4897    1.6862
            16  N1y N     1.8448   -0.6586
            17  C2x C    -0.1897   -1.8103
            18  O2a O    -1.5345   -1.8069
            19  C8x C    -0.1759    2.0759
            20  O1a O    -1.5276    2.0759
            21  C1a C     2.5966   -0.4517
            22  C1a C    -2.2138   -1.4207
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1 #Down
            10    4  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    7  15 2
            15    8  16 1 #Up
            16    9  17 1
            17   11  18 1
            18   13  19 2
            19   13  20 1
            20   16  21 1
            21   18  22 1
            22    6  10 1
            23    8  14 1
            24   11  17 2
            25   12  16 1
            26   15  19 1


entry: C06176
name: --- - Senecionine
formula: C18H25NO5
kcf:
ATOM        24
            1   C1y C    12.4004   -8.7380
            2   C1y C    11.7049   -8.3289
            3   N1y N    12.4108   -9.3681
            4   C2y C    13.1105   -8.3400
            5   C1x C    11.0439   -9.0424
            6   O7x O    11.7049   -7.5216
            7   C1x C    11.6559   -9.7490
            8   C1x C    13.1560   -9.7490
            9   C2x C    13.7225   -9.0424
            10  C1x C    13.1105   -7.5250
            11  C7x C    10.9983   -7.1158
            12  O7x O    13.8206   -7.1227
            13  C2y C    10.9983   -6.3009
            14  O7x O    10.2917   -7.5250
            15  C7x C    13.8240   -6.3043
            16  C1x C    11.7049   -5.8917
            17  C2b C    10.2917   -5.8917
            18  C1z C    13.1174   -5.8951
            19  O7x O    14.5230   -5.8917
            20  C1y C    12.4108   -6.3009
            21  C1a C     9.5858   -6.3009
            22  C1a C    12.7047   -5.1850
            23  O1a O    13.3272   -5.1051
            24  C1a C    12.4073   -7.1158
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    6  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   13  16 1
            16   13  17 2
            17   15  18 1
            18   15  19 2
            19   16  20 1
            20   17  21 1
            21   18  22 1 #Down
            22   18  23 1 #Up
            23   20  24 1 #Down
            24    5   7 1
            25    8   9 1
            26   18  20 1


entry: C06177
name: --- - Retronecine
formula: C8H13NO2
kcf:
ATOM        11
            1   C1y C    -0.1621    0.0345
            2   N1y N    -0.1655   -0.7138
            3   C2y C     0.5483    0.2621
            4   C1y C    -0.8759    0.2655
            5   C1x C     0.5414   -0.9483
            6   C1x C    -0.8759   -0.9483
            7   C2x C     0.9862   -0.3483
            8   C1b C     0.9172    0.9138
            9   C1x C    -1.3172   -0.3414
            10  O1a O    -1.2586    0.9172
            11  O1a O     1.6655    0.9138
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Up
            10    8  11 1
            11    5   7 1
            12    6   9 1


entry: C06178
name: --- - 1-Methylpyrrolinium
formula: C5H10N
kcf:
ATOM        6
            1   N2y N    24.2900  -19.4548 #+
            2   C1x C    25.3733  -18.8300
            3   C2x C    23.2124  -18.8300
            4   C1a C    24.2785  -20.6985
            5   C1x C    25.3733  -17.5805
            6   C1x C    23.2124  -17.5805
BOND        6
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     5   6 1


entry: C06179
name: --- - Hygrine - (+)-Hygrine
formula: C8H15NO
kcf:
ATOM        10
            1   C1y C    -0.1655   -0.0241
            2   N1y N    -0.8379    0.4621
            3   C1x C    -0.4276   -0.8103
            4   C1b C     0.5448    0.3931
            5   C1x C    -1.5138   -0.0241
            6   C1a C    -0.8379    1.2931
            7   C1x C    -1.2552   -0.8103
            8   C5a C     1.2621   -0.0207
            9   C1a C     1.9759    0.3931
            10  O5a O     1.2621   -0.8483
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     8   9 1
            9     8  10 2
            10    5   7 1


entry: C06180
name: --- - Anabasine
formula: C10H14N2
kcf:
ATOM        12
            1   C8y C    -0.3621   -0.2069
            2   C1y C     0.3586    0.2069
            3   C8x C    -1.0724    0.2069
            4   C8x C    -0.3621   -1.0345
            5   C1x C     0.3586    1.0345
            6   N1x N     1.0759   -0.2069
            7   C8x C    -1.7931   -0.2069
            8   N5x N    -1.0724   -1.4517
            9   C1x C     1.0759    1.4517
            10  C1x C     1.7931    0.2034
            11  C8x C    -1.7931   -1.0345
            12  C1x C     1.7931    1.0345
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 1
            10    7  11 2
            11    9  12 1
            12    8  11 1
            13   10  12 1


entry: C06181
name: --- - Piperideine
formula: C5H9N
kcf:
ATOM        6
            1   C1x C     0.0000    0.7517
            2   C1x C    -0.6483    0.3759
            3   C1x C     0.6483    0.3759
            4   C1x C    -0.6483   -0.3759
            5   C2x C     0.6483   -0.3759
            6   N2x N     0.0000   -0.7517
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   6 2


entry: C06182
name: --- - Pelletierine
formula: C8H15NO
kcf:
ATOM        10
            1   C1y C     0.6483    0.3241
            2   C1x C     0.6483    1.0759
            3   N1x N     0.0000   -0.0483
            4   C1b C     0.6517   -0.6793
            5   C1x C     0.0000    1.4517
            6   C1x C    -0.6483    0.3241
            7   C5a C     0.0000   -1.0483
            8   C1x C    -0.6483    1.0759
            9   C1a C    -0.6483   -0.6759
            10  O5a O    -0.0034   -1.8000
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     7  10 2
            10    6   8 1


entry: C06183
name: --- - Anapheline - L-(+)-Anaferine
formula: C13H24N2O
kcf:
ATOM        16
            1   C1y C    -1.2931   -0.2862
            2   C1b C    -0.6448   -0.6552
            3   C1x C    -1.2931    0.4655
            4   N1x N    -1.9414   -0.6621
            5   C5a C     0.0000   -0.2828
            6   C1x C    -1.9414    0.8379
            7   C1x C    -2.5931   -0.2862
            8   C1b C     0.6517   -0.6517
            9   O5a O    -0.0034    0.4690
            10  C1x C    -2.5931    0.4655
            11  C1y C     1.2966   -0.2759
            12  C1x C     1.2931    0.4690
            13  N1x N     1.9448   -0.6483
            14  C1x C     1.9414    0.8448
            15  C1x C     2.5897   -0.2724
            16  C1x C     2.5862    0.4724
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     6  10 1
            10    8  11 1
            11   11  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16    7  10 1
            17   15  16 1


entry: C06184
name: --- - N-Methylpelletierine
formula: C9H17NO
kcf:
ATOM        11
            1   C1y C     0.6517    0.2621
            2   N1y N     0.0000   -0.1138
            3   C1x C     0.6517    1.0103
            4   C1b C     0.6517   -0.7414
            5   C1x C    -0.6483    0.2621
            6   C1a C    -0.0069    0.6379
            7   C1x C     0.0000    1.3862
            8   C5a C     0.0000   -1.1138
            9   C1x C    -0.6483    1.0103
            10  C1a C    -0.6483   -0.7379
            11  O5a O    -0.0034   -1.8621
BOND        11
            1     1   2 1
            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     8  10 1
            10    8  11 2
            11    7   9 1


entry: C06185
name: --- - Slaframine
formula: C12H20N2O3
kcf:
ATOM        17
            1   N1y N     0.3207   -0.6862
            2   C1y C     0.3276    0.0621
            3   C1x C    -0.3241   -1.0655
            4   C1x C     1.0310   -0.9207
            5   C1y C     1.0379    0.2862
            6   C1x C    -0.3241    0.4345
            7   C1y C    -0.9724   -0.6897
            8   C1x C     1.4759   -0.3207
            9   O7a O     1.2276    1.0138
            10  C1x C    -0.9724    0.0621
            11  N1b N    -1.6207   -1.0586
            12  C7a C     1.8724    1.3931
            13  C5a C    -2.2724   -0.6862
            14  C1a C     2.5207    1.0207
            15  O7a O     1.8690    2.1448
            16  C1a C    -2.9207   -1.0552
            17  O5a O    -2.2759    0.0655
BOND        18
            1     1   2 1
            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 #Up
            9     6  10 1
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 2
            15   13  16 1
            16   13  17 2
            17    5   8 1
            18    7  10 1


entry: C06186
name: --- - Arbutin - Ursin - Uvasol - Hydroquinone-O-beta-D-glucopyranoside
formula: C12H16O7
kcf:
ATOM        19
            1   C1y C    -0.3000    0.5207
            2   O2x O    -1.0138    0.9379
            3   C1y C    -0.3000   -0.3103
            4   O2a O     0.4172    0.9345
            5   C1y C    -1.7345    0.5207
            6   C1y C    -1.0138   -0.7207
            7   O1a O     0.4172   -0.7207
            8   C8y C     1.1310    0.5241
            9   C1y C    -1.7345   -0.3103
            10  C1b C    -2.4552    0.9379
            11  O1a O    -1.0138   -1.5517
            12  C8x C     1.1310   -0.3000
            13  C8x C     1.8483    0.9379
            14  O1a O    -2.4552   -0.7241
            15  O1a O    -3.1724    0.5207
            16  C8x C     1.8483   -0.7103
            17  C8x C     2.5621    0.5241
            18  C8y C     2.5621   -0.3000
            19  O1a O     3.2759   -0.7103
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 2
            12    8  13 1
            13    9  14 1 #Down
            14   10  15 1
            15   12  16 1
            16   13  17 2
            17   16  18 2
            18   18  19 1
            19    6   9 1
            20   17  18 1


entry: C06187
name: --- - Arbutin 6-phosphate - Arbutin-6P
formula: C12H17O10P
kcf:
ATOM        23
            1   P1b P    -2.9655    0.3483
            2   O2b O    -2.2138    0.3448
            3   O1c O    -2.9690    1.0966
            4   O1c O    -3.7138    0.3483
            5   O3b O    -2.9690   -0.4034
            6   C1b C    -1.5690    0.7345
            7   C1y C    -0.9103    0.3759
            8   C1y C    -0.8966   -0.3724
            9   O2x O    -0.2655    0.7655
            10  C1y C    -0.2379   -0.7345
            11  O1a O    -1.5379   -0.7586
            12  C1y C     0.3897    0.4000
            13  C1y C     0.4034   -0.3483
            14  O1a O    -0.2310   -1.4828
            15  O2a O     1.0241    0.7828
            16  O1a O     1.0552   -0.7207
            17  C8y C     1.6759    0.4172
            18  C8x C     1.6862   -0.3310
            19  C8x C     2.3207    0.8000
            20  C8x C     2.3379   -0.6966
            21  C8x C     2.9724    0.4345
            22  C8y C     2.9828   -0.3138
            23  O1a O     3.6345   -0.6828
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Down
            11    9  12 1
            12   10  13 1
            13   10  14 1 #Up
            14   12  15 1 #Up
            15   13  16 1 #Down
            16   15  17 1
            17   17  18 2
            18   17  19 1
            19   18  20 1
            20   19  21 2
            21   20  22 2
            22   22  23 1
            23   12  13 1
            24   21  22 1


entry: C06188
name: --- - Salicin 6-phosphate - Salicin-6P
formula: C13H19O10P
kcf:
ATOM        24
            1   C1y C     0.3241    0.2172
            2   O2x O    -0.3241    0.5897
            3   O2a O     0.9690    0.5966
            4   C1y C     0.3241   -0.5345
            5   C1y C    -0.9724    0.2172
            6   C8y C     1.6138    0.2207
            7   C1y C    -0.3241   -0.9103
            8   O1a O     0.9690   -0.9103
            9   C1y C    -0.9724   -0.5345
            10  C1b C    -1.6241    0.5897
            11  C8y C     2.2621    0.5931
            12  C8x C     1.6103   -0.5276
            13  O1a O    -0.3310   -1.6586
            14  O1a O    -1.6241   -0.9034
            15  O2b O    -2.2724    0.2207
            16  C8x C     2.9069    0.2172
            17  C1b C     2.2552    1.3448
            18  C8x C     2.2586   -0.9000
            19  P1b P    -3.0241    0.2207
            20  C8x C     2.9069   -0.5310
            21  O1a O     2.9000    1.7241
            22  O1c O    -3.0276    0.9690
            23  O1c O    -3.7724    0.2207
            24  O3b O    -3.0276   -0.5310
BOND        25
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    6  12 2
            12    7  13 1 #Up
            13    9  14 1 #Down
            14   10  15 1
            15   11  16 2
            16   11  17 1
            17   12  18 1
            18   15  19 1
            19   16  20 1
            20   17  21 1
            21   19  22 1
            22   19  23 1
            23   19  24 2
            24    7   9 1
            25   18  20 2


entry: C06189
formula: C3H6O9P2
name:
--- 
- Cyclic 2,3-bisphospho-D-glycerate
- Cyclic 2,3-diphospho-D-glycerate
- Cyclic glycerate-2,3P2
- cDPG

kcf:
ATOM        14
            1   C1y C     0.2034    0.7241
            2   O2x O     0.5931    0.0379
            3   C1x C    -0.5931    0.7276
            4   C6a C     0.6103    1.4414
            5   P1b P     0.5897   -0.7621
            6   O2x O    -0.9897    0.0414
            7   O6a O     1.4345    1.4414
            8   O6a O     0.1931    2.1586
            9   O2x O    -0.2241   -1.3069
            10  O1c O     1.3586   -0.5483
            11  O3b O     1.1517   -1.3241
            12  P1b P    -0.9931   -0.7586
            13  O1c O    -1.7690   -0.5448
            14  O3b O    -1.5621   -1.3207
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12   12  13 1
            13   12  14 2
            14    9  12 1


entry: C06192
name: --- - ADP-mannose - APD-D-mannose
formula: C16H25N5O15P2
kcf:
ATOM        38
            1   N4y N     3.6828    1.1276
            2   C8y C     2.9724    1.3621
            3   C1y C     3.2345   -0.2138
            4   C8x C     4.1241    1.7310
            5   C8y C     2.9759    2.1103
            6   N5x N     2.3276    0.9862
            7   O2x O     2.6690    0.2103
            8   C1y C     3.0069   -0.8793
            9   N5x N     3.6897    2.3379
            10  C8y C     2.3276    2.4862
            11  C8x C     1.6793    1.3621
            12  C1y C     2.0966   -0.1966
            13  C1y C     2.3034   -0.8690
            14  O1a O     3.3517   -1.4862
            15  N5x N     1.6793    2.1103
            16  N1a N     2.3207    3.2345
            17  C1b C     1.4517    0.1828
            18  O1a O     1.9483   -1.4724
            19  O2b O     0.8069   -0.1966
            20  P1b P     0.0586   -0.1966
            21  O2c O    -0.6931   -0.1966
            22  O1c O     0.0517    0.5517
            23  O3b O     0.0517   -0.9483
            24  P1b P    -1.4414   -0.1966
            25  O2b O    -2.1931   -0.1966
            26  O1c O    -1.4483    0.5517
            27  O3b O    -1.4483   -0.9483
            28  C1y C    -2.8345   -0.5759
            29  O2x O    -3.4862   -0.2034
            30  C1y C    -2.8345   -1.3276
            31  C1y C    -4.1345   -0.5759
            32  C1y C    -3.4862   -1.7035
            33  O1a O    -2.1931   -1.7035
            34  C1y C    -4.1345   -1.3276
            35  C1b C    -4.7828   -0.2034
            36  O1a O    -3.4931   -2.4517
            37  O1a O    -4.7828   -1.6965
            38  O1a O    -5.4345   -0.5724
BOND        41
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Down
            14   10  15 1
            15   10  16 1
            16   12  17 1 #Up
            17   13  18 1 #Down
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   28  25 1 #Down
            28   28  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   30  33 1 #Up
            33   31  34 1
            34   31  35 1 #Up
            35   32  36 1 #Up
            36   34  37 1 #Down
            37   35  38 1
            38    5   9 1
            39   11  15 2
            40   12  13 1
            41   32  34 1


entry: C06193
name: --- - Guanosine 3'-phosphate - 3'-GMP - 3'-Guanylic acid - Guo-3'-P - Gp
formula: C10H14N5O8P
kcf:
ATOM        24
            1   N4y N     1.3207    0.8793
            2   C1y C     0.8448   -0.3828
            3   C8y C     0.6621    1.1069
            4   C8x C     1.7759    1.5379
            5   C1y C     0.6138   -1.0966
            6   O2x O     0.2379    0.0586
            7   C8y C     0.6655    1.9345
            8   N5x N     0.0103    0.7241
            9   N5x N     1.3138    2.1690
            10  C1y C    -0.1379   -1.0966
            11  O1a O     0.9793   -1.7414
            12  C1y C    -0.3690   -0.3828
            13  C8y C     0.0276    2.3103
            14  C8y C    -0.6690    1.1103
            15  O2b O    -0.5207   -1.7414
            16  C1b C    -1.0207   -0.0034
            17  N4x N    -0.6724    1.9138
            18  O5x O     0.0276    3.0552
            19  N1a N    -1.3069    0.7345
            20  P1b P    -0.5241   -2.4931
            21  O1a O    -1.6724   -0.3759
            22  O1c O    -1.2759   -2.4862
            23  O1c O     0.2241   -2.4931
            24  O3b O    -0.5310   -3.2414
BOND        26
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 1
            17   13  18 2
            18   14  19 1
            19   15  20 1
            20   16  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24    7   9 1
            25   10  12 1
            26   14  17 1


entry: C06194
name: --- - 2',3'-Cyclic GMP
formula: C10H12N5O7P
kcf:
ATOM        23
            1   C1y C    -0.4828    0.5897
            2   C1y C    -0.7345   -0.1552
            3   N4y N     0.2759    0.8345
            4   O2x O    -1.1552    1.0897
            5   C1y C    -1.5517   -0.1483
            6   O2x O    -0.4862   -0.9310
            7   C8y C     0.9069    0.4000
            8   C8x C     0.5586    1.6586
            9   C1y C    -1.8035    0.6241
            10  O2x O    -1.8069   -0.9241
            11  P1b P    -1.1483   -1.4069
            12  C8y C     1.6345    0.9345
            13  N5x N     0.9862   -0.4379
            14  N5x N     1.4138    1.6517
            15  C1b C    -2.5897    0.8793
            16  O1c O    -0.5690   -1.9897
            17  O3b O    -1.7414   -1.9897
            18  C8y C     2.3724    0.6069
            19  C8y C     1.7655   -0.7862
            20  O1a O    -3.2034    0.3276
            21  N4x N     2.4690   -0.2690
            22  O5x O     3.0241    1.0931
            23  N1a N     1.8621   -1.6552
BOND        26
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1 #Down
            10    6  11 1
            11    7  12 2
            12    7  13 1
            13    8  14 2
            14    9  15 1 #Up
            15   11  16 1
            16   11  17 2
            17   12  18 1
            18   13  19 2
            19   15  20 1
            20   18  21 1
            21   18  22 2
            22   19  23 1
            23    5   9 1
            24   10  11 1
            25   12  14 1
            26   19  21 1


entry: C06195
name: --- - Imidazolone - 4-Imidazolone
formula: C3H4N2O
kcf:
ATOM        6
            1   C5x C    -0.3207   -0.2517
            2   C1x C    -0.3207    0.5000
            3   N1x N     0.3931   -0.4828
            4   O5x O    -0.9724   -0.6207
            5   N2x N     0.3931    0.7310
            6   C2x C     0.8345    0.1241
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   6 2


entry: C06196
name: --- - 2'-Deoxyinosine 5'-phosphate - dIMP
formula: C10H13N4O7P
kcf:
ATOM        22
            1   N4y N    40.2207  -23.7771
            2   C8y C    38.9149  -23.3627
            3   C1y C    39.4172  -25.8173
            4   C8x C    41.0179  -22.6723
            5   C8y C    38.9149  -21.9943
            6   N5x N    37.7347  -24.0407
            7   O2x O    38.3123  -25.0137
            8   C1x C    38.9903  -27.1167
            9   N5x N    40.2143  -21.5736
            10  C8y C    37.7347  -21.3100
            11  C8x C    36.5484  -23.3564
            12  C1y C    37.2075  -25.8173
            13  C1y C    37.6280  -27.1167
            14  N4x N    36.5484  -21.9943
            15  O5x O    37.7159  -19.9478
            16  C1b C    36.0212  -25.1268
            17  O1a O    37.2639  -28.4287
            18  O2b O    34.8346  -25.8047
            19  P1b P    33.4726  -25.8047
            20  O1c O    33.4662  -24.4361
            21  O1c O    32.1039  -25.8047
            22  O3b O    33.4662  -27.1670
BOND        24
            1     1   2 1
            2     3   1 1 #Up
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   10  15 2
            15   12  16 1 #Up
            16   13  17 1 #Down
            17   16  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 1
            21   19  22 2
            22    5   9 1
            23   11  14 1
            24   12  13 1


entry: C06197
name: --- - P1,P3-Bis(5'-adenosyl) triphosphate - ApppA
formula: C20H27N10O16P3
kcf:
ATOM        49
            1   N4y N    -4.2000    0.3379
            2   C8y C    -4.6414    0.0310
            3   C1y C    -3.6621    0.1621
            4   C8x C    -4.4000    0.9172
            5   C8y C    -5.1552    0.4069
            6   N5x N    -4.6966   -0.5621
            7   O2x O    -3.1897    0.5172
            8   C1y C    -3.4828   -0.3586
            9   N5x N    -5.0000    0.9138
            10  C8y C    -5.6793    0.1759
            11  C8x C    -5.2483   -0.8069
            12  C1y C    -2.7276    0.1897
            13  C1y C    -2.9069   -0.3586
            14  O1a O    -3.8207   -0.8310
            15  N5x N    -5.7448   -0.4414
            16  N1a N    -6.1345    0.5207
            17  C1b C    -2.1793    0.3655
            18  O1a O    -2.7207   -0.9069
            19  O2b O    -1.7448   -0.0241
            20  P1b P    -1.1621   -0.0276
            21  O2c O    -0.5828   -0.0310
            22  O1c O    -1.1655   -0.6103
            23  O3b O    -1.1655    0.5552
            24  P1b P     0.0000   -0.0310
            25  O2c O     0.5828   -0.0345
            26  O1c O    -0.0034   -0.6138
            27  O3b O    -0.0034    0.5517
            28  P1b P     1.1655   -0.0345
            29  O2b O     1.7483   -0.0345
            30  O1c O     1.1621   -0.6138
            31  O3b O     1.1621    0.5483
            32  C1b C     2.1793    0.3586
            33  C1y C     2.7276    0.1793
            34  O2x O     3.1897    0.5103
            35  C1y C     2.9069   -0.3655
            36  C1y C     3.6655    0.1552
            37  C1y C     3.4828   -0.3655
            38  O1a O     2.7207   -0.9172
            39  N4y N     4.2000    0.3276
            40  O1a O     3.8207   -0.8414
            41  C8y C     4.6414    0.0207
            42  C8x C     4.4000    0.9103
            43  C8y C     5.1552    0.3966
            44  N5x N     4.6966   -0.5690
            45  N5x N     5.0034    0.9069
            46  C8y C     5.6759    0.1690
            47  C8x C     5.2483   -0.8172
            48  N5x N     5.7448   -0.4483
            49  N1a N     6.1414    0.5103
BOND        54
            1     1   2 1
            2     3   1 1 #Down
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    7  12 1
            12    8  13 1
            13    8  14 1 #Up
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Down
            17   13  18 1 #Up
            18   17  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   33  32 1 #Up
            33   33  34 1
            34   33  35 1
            35   34  36 1
            36   35  37 1
            37   35  38 1 #Down
            38   36  39 1 #Up
            39   37  40 1 #Down
            40   39  41 1
            41   39  42 1
            42   41  43 2
            43   41  44 1
            44   42  45 2
            45   43  46 1
            46   44  47 2
            47   46  48 2
            48   46  49 1
            49    5   9 1
            50   11  15 1
            51   12  13 1
            52   36  37 1
            53   43  45 1
            54   47  48 1


entry: C06198
name: --- - P1,P4-Bis(5'-uridyl) tetraphosphate - UppppU
formula: C18H26N4O23P4
kcf:
ATOM        49
            1   C1y C    -4.0207    0.1103
            2   N4y N    -4.5483    0.2828
            3   O2x O    -3.5862    0.4276
            4   C1y C    -3.8552   -0.4345
            5   C8y C    -4.9655   -0.0862
            6   C8x C    -4.6655    0.8276
            7   C1y C    -3.1345    0.0966
            8   C1y C    -3.3000   -0.4345
            9   O1a O    -4.1828   -0.8793
            10  N4x N    -5.4966    0.0897
            11  O5x O    -4.8552   -0.6276
            12  C8x C    -5.1897    1.0035
            13  C1b C    -2.6069    0.2690
            14  O1a O    -2.9724   -0.8793
            15  C8y C    -5.6103    0.6345
            16  O2b O    -2.2138   -0.1172
            17  O5x O    -6.1379    0.8034
            18  P1b P    -1.6586   -0.1207
            19  O2c O    -1.1069   -0.1241
            20  O1c O    -1.6621   -0.6759
            21  O3b O    -1.6621    0.4310
            22  P1b P    -0.5517   -0.1276
            23  O2c O     0.0000   -0.1310
            24  O1c O    -0.5552   -0.6793
            25  O3b O    -0.5552    0.4276
            26  P1b P     0.5552   -0.1310
            27  O2c O     1.1069   -0.1345
            28  O1c O     0.5517   -0.6828
            29  O3b O     0.5517    0.4241
            30  P1b P     1.6621   -0.1345
            31  O2b O     2.2138   -0.1345
            32  O1c O     1.6586   -0.6862
            33  O3b O     1.6586    0.4207
            34  C1b C     2.6069    0.2517
            35  C1y C     3.1345    0.0828
            36  O2x O     3.5862    0.4138
            37  C1y C     3.3000   -0.4483
            38  C1y C     4.0207    0.0966
            39  C1y C     3.8552   -0.4483
            40  O1a O     2.9724   -0.8931
            41  N4y N     4.5517    0.2690
            42  O1a O     4.1828   -0.8931
            43  C8y C     4.9690   -0.1000
            44  C8x C     4.6655    0.8138
            45  N4x N     5.4966    0.0759
            46  O5x O     4.8586   -0.6414
            47  C8x C     5.1897    0.9897
            48  C8y C     5.6103    0.6207
            49  O5x O     6.1379    0.7897
BOND        52
            1     1   2 1 #Down
            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     4   9 1 #Up
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Down
            13    8  14 1 #Up
            14   10  15 1
            15   13  16 1
            16   15  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   23  26 1
            26   26  27 1
            27   26  28 1
            28   26  29 2
            29   27  30 1
            30   30  31 1
            31   30  32 1
            32   30  33 2
            33   31  34 1
            34   35  34 1 #Up
            35   35  36 1
            36   35  37 1
            37   36  38 1
            38   37  39 1
            39   37  40 1 #Down
            40   38  41 1 #Up
            41   39  42 1 #Down
            42   41  43 1
            43   41  44 1
            44   43  45 1
            45   43  46 2
            46   44  47 2
            47   45  48 1
            48   48  49 2
            49    7   8 1
            50   12  15 1
            51   38  39 1
            52   47  48 1


entry: C06199
name: --- - Hordenine - 4-[2-(Dimethylamino)ethyl]phenol
formula: C10H15NO
kcf:
ATOM        12
            1   C8y C    -0.1207   -0.2069
            2   C8x C    -0.5000    0.4345
            3   C8x C    -0.4966   -0.8517
            4   C1b C     0.6241   -0.2103
            5   C8x C    -1.2517    0.4345
            6   C8x C    -1.2448   -0.8655
            7   C1b C     1.0000    0.4310
            8   C8y C    -1.6241   -0.2172
            9   N1c N     1.7483    0.4241
            10  O1a O    -2.3759   -0.2138
            11  C1a C     2.1138   -0.2241
            12  C1a C     2.1276    1.0690
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 1
            12    6   8 2


entry: C06201
formula: C7H10O6
name:
--- 
- 2,4-Dihydroxyhept-2-enedioate
- 2,4-Dihydroxyhept-2-1,7-dioate
- 2,4-Dihydroxyhept-2-enedioic acid

kcf:
ATOM        13
            1   C2b C     0.5483   -0.2034
            2   C1c C    -0.0966    0.1724
            3   C2c C     1.1931    0.1724
            4   C1b C    -0.7448   -0.2034
            5   O1a O    -0.1034    0.9241
            6   C6a C     1.8414   -0.2034
            7   O1a O     1.1897    0.9241
            8   C1b C    -1.3897    0.1724
            9   O6a O     2.4862    0.1759
            10  O6a O     1.8345   -0.9517
            11  C6a C    -2.0345   -0.2034
            12  O6a O    -2.6862    0.1724
            13  O6a O    -2.0379   -0.9517
BOND        12
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     6   9 1
            9     6  10 2
            10    8  11 1
            11   11  12 1
            12   11  13 2


entry: C06202
name: --- - Salicylaldehyde - o-Hydroxybenzaldehyde
formula: C7H6O2
kcf:
ATOM        9
            1   C8y C    -0.2138    0.2897
            2   C8y C     0.4345   -0.0828
            3   C8x C    -0.8621   -0.0828
            4   C4a C    -0.2207    1.0414
            5   C8x C     0.4345   -0.8345
            6   O1a O     1.0793    0.2966
            7   C8x C    -0.8621   -0.8345
            8   O4a O     0.4241    1.4207
            9   C8x C    -0.2138   -1.2103
BOND        9
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     7   9 1


entry: C06203
name: --- - trans-O-Hydroxybenzylidenepyruvate
formula: C10H8O4
kcf:
ATOM        14
            1   C8y C    -0.4207   -0.4828
            2   C8y C     0.1000   -0.7862
            3   C2b C    -0.4138    0.1172
            4   C8x C    -0.9483   -0.7793
            5   C8x C     0.0966   -1.3931
            6   O1a O     0.6310   -0.5000
            7   C2b C     0.1172    0.4103
            8   C8x C    -0.9517   -1.3862
            9   C8x C    -0.4310   -1.6931
            10  C5a C     0.1241    1.0103
            11  C6a C     0.6517    1.2966
            12  O5a O    -0.3931    1.3103
            13  O6a O     0.6621    1.9000
            14  O6a O     1.1724    0.9793
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10   10  11 1
            11   10  12 2
            12   11  13 1
            13   11  14 2
            14    8   9 2


entry: C06204
name: --- - 2-Hydroxychromene-2-carboxylate
formula: C10H8O4
kcf:
ATOM        14
            1   C1z C     0.4138    0.3862
            2   O2x O     0.4138   -0.2138
            3   C2x C    -0.1069    0.6862
            4   C6a C     0.7138    0.8966
            5   O1a O     1.0379    0.2517
            6   C8y C    -0.1034   -0.5138
            7   C2x C    -0.6276    0.3828
            8   O6a O     0.5862    1.4276
            9   O6a O     1.3207    1.0724
            10  C8y C    -0.6241   -0.2172
            11  C8x C    -0.1069   -1.1138
            12  C8x C    -1.1448   -0.5138
            13  C8x C    -0.6241   -1.4138
            14  C8x C    -1.1448   -1.1138
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 2
            9     6  10 1
            10    6  11 2
            11   10  12 2
            12   11  13 1
            13   12  14 1
            14    7  10 1
            15   13  14 2


entry: C06205
name: --- - 1,2-Dihydronaphthalene-1,2-diol
formula: C10H10O2
kcf:
ATOM        12
            1   C8y C    -0.2414    0.2103
            2   C8y C    -0.2448   -0.6172
            3   C1y C     0.4793    0.6207
            4   C8x C    -0.9552    0.6241
            5   C2x C     0.4724   -1.0379
            6   C8x C    -0.9552   -1.0345
            7   C1y C     1.1966    0.2034
            8   O1a O     0.4828    1.4483
            9   C8x C    -1.6724    0.2103
            10  C2x C     1.1931   -0.6241
            11  C8x C    -1.6724   -0.6172
            12  O1a O     1.9172    0.6138
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    6  11 1
            11    7  12 1
            12    7  10 1
            13    9  11 2


entry: C06206
name: --- - Benzoyl phosphate
formula: C7H7O5P
kcf:
ATOM        13
            1   C8y C    -0.4828   -0.2310
            2   C7a C    -0.4897    0.5172
            3   C8x C    -1.1310   -0.6069
            4   C8x C     0.1690   -0.6069
            5   O7a O     0.1552    0.8966
            6   O7a O    -1.1414    0.8931
            7   C8x C    -1.1310   -1.3586
            8   C8x C     0.1690   -1.3586
            9   P1b P     0.9069    0.8966
            10  C8x C    -0.4828   -1.7310
            11  O1c O     1.6552    0.8966
            12  O1c O     0.9034    1.6483
            13  O3b O     0.9034    0.1483
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     5   9 1
            9     7  10 1
            10    9  11 1
            11    9  12 1
            12    9  13 2
            13    8  10 2


entry: C06207
name: --- - 2,6-Dihydroxyphenylacetate
formula: C8H8O4
kcf:
ATOM        12
            1   C8y C    -0.2103    0.0000
            2   C8y C    -0.8621   -0.3759
            3   C8y C     0.4379   -0.3759
            4   C1b C    -0.2207    0.7483
            5   C8x C    -0.8621   -1.1276
            6   O1a O    -1.5103    0.0000
            7   C8x C     0.4379   -1.1276
            8   O1a O     1.0793    0.0034
            9   C6a C     0.4276    1.1276
            10  C8x C    -0.2103   -1.5000
            11  O6a O     1.0724    0.7517
            12  O6a O     0.4207    1.8793
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    9  11 1
            11    9  12 2
            12    7  10 2


entry: C06210
name: --- - 2-Hydroxy-6-keto-2,4-heptadienoate - 2-Hydroxy-6-oxo-hept-2,4-dienoate
formula: C7H8O4
kcf:
ATOM        11
            1   C2b C    -0.3310   -1.1138
            2   C2c C     0.3828   -0.6966
            3   C2b C    -1.0517   -0.6966
            4   C6a C     0.3828    0.1310
            5   O1a O     1.1000   -1.1138
            6   C2b C    -1.0517    0.1310
            7   O6a O     1.1793   -0.0759
            8   O6a O     1.1000    0.5483
            9   C5a C    -0.3310    0.5483
            10  C1a C    -0.3310    1.3759
            11  O5a O    -1.0552    0.9655
BOND        10
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     6   9 1
            9     9  10 1
            10    9  11 2


entry: C06212
name: --- - N-Methylserotonin
formula: C11H14N2O
kcf:
ATOM        14
            1   C8y C    -0.3966    0.3345
            2   C8y C    -0.3931   -0.3862
            3   C8y C     0.8448    0.3310
            4   C8x C    -1.0207    0.6931
            5   N4y N     0.2276   -0.7448
            6   C8x C    -1.0207   -0.7448
            7   C8x C     0.8448   -0.3862
            8   C1b C     1.4621    0.6966
            9   C8y C    -1.6414    0.3345
            10  C1a C     0.2172   -1.4586
            11  C8x C    -1.6414   -0.3862
            12  C1b C     2.0793    0.3345
            13  O1a O    -2.2655    0.6931
            14  N1a N     2.6966    0.7000
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    8  12 1
            12    9  13 1
            13   12  14 1
            14    5   7 1
            15    9  11 2


entry: C06213
name: --- - N-Methyltryptamine - N-Methylindoleethylamine - 1-Methyl-2-(3-indolyl)ethylamine
formula: C11H14N2
kcf:
ATOM        13
            1   C8y C    -0.5690    0.3862
            2   C8y C    -0.5690   -0.3345
            3   C8y C     0.6724    0.3828
            4   C8x C    -1.1931    0.7448
            5   N4y N     0.0517   -0.6931
            6   C8x C    -1.1931   -0.6931
            7   C8x C     0.6724   -0.3310
            8   C1b C     1.2897    0.7483
            9   C8x C    -1.8138    0.3862
            10  C1a C     0.0448   -1.4034
            11  C8x C    -1.8138   -0.3345
            12  C1b C     1.9069    0.3862
            13  N1a N     2.5241    0.7517
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    8  12 1
            12   12  13 1
            13    5   7 1
            14    9  11 2


entry: C06215
name: --- - (2,6-beta-D-Fructosyl)n - Levan n - 2,6-beta-D-Fructan - (2,6-beta-D-Fructosyl)n+1
formula: C12H22O11(C6H10O5)n
kcf:
ATOM        34
            1   C1z C     0.5931    0.1655
            2   O2x O    -0.0517    0.6310
            3   C1y C     0.3448   -0.5897
            4   O2a O     1.3828    0.1690
            5   C1b C     1.1448    0.7241
            6   C1y C    -0.6931    0.1655
            7   C1y C    -0.4448   -0.5897
            8   O1a O     0.8138   -1.2310
            9   C1b C     2.4655    0.6345
            10  O1a O     1.1828    1.7276
            11  C1b C    -1.5448    0.5759
            12  O1a O    -0.9103   -1.2310
            13  C1y C     3.3931    0.0310
            14  O2a O    -2.6345    0.0586
            15  O2x O     4.0379    0.4966
            16  C1y C     3.6379   -0.7241
            17  C1z C    -3.4241    0.0552
            18  C1z C     4.6759    0.0310
            19  C1y C     4.4345   -0.7241
            20  O1a O     3.1724   -1.3655
            21  O2x O    -4.0655    0.5241
            22  C1y C    -3.6724   -0.6966
            23  C1b C    -2.8724    0.6138
            24  C1b C     5.2276    0.5897
            25  O1a O     5.4690    0.0345
            26  O1a O     4.8966   -1.3655
            27  C1y C    -4.7103    0.0552
            28  C1y C    -4.4621   -0.6966
            29  O1a O    -3.1103   -1.3448
            30  O1a O    -2.8345    1.6172
            31  O1a O     5.2690    1.5966
            32  C1b C    -5.4621    0.3000
            33  O1a O    -4.9310   -1.3414
            34  O1a O    -6.1586   -0.0897
BOND        36
            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     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    6  11 1 #Up
            11    7  12 1 #Down
            12   13   9 1 #Up
            13   11  14 1
            14   13  15 1
            15   13  16 1
            16   17  14 1 #Up
            17   15  18 1
            18   16  19 1
            19   16  20 1 #Down
            20   17  21 1
            21   17  22 1
            22   17  23 1 #Down
            23   18  24 1 #Down
            24   18  25 1 #Up
            25   19  26 1 #Up
            26   21  27 1
            27   22  28 1
            28   22  29 1 #Up
            29   23  30 1
            30   24  31 1
            31   27  32 1 #Up
            32   28  33 1 #Down
            33   32  34 1
            34    6   7 1
            35   18  19 1
            36   27  28 1


entry: C06216
name: --- - Celloheptaose
formula: C42H72O36
kcf:
ATOM        78
            1   C1y C    -0.2828   -0.0138
            2   C1y C    -0.0724    0.3655
            3   O2a O    -0.7759    0.0000
            4   C1y C    -0.0621   -0.3862
            5   O2x O     0.3621    0.3724
            6   C1b C    -0.2931    0.7379
            7   C1y C    -1.2069   -0.0069
            8   C1y C     0.3724   -0.3828
            9   O1a O    -0.2759   -0.7655
            10  C1y C     0.5862   -0.0034
            11  O1a O    -0.7276    0.7345
            12  O2x O    -1.4310    0.3655
            13  C1y C    -1.4207   -0.3862
            14  O1a O     0.5931   -0.7517
            15  O2a O     1.0172    0.0069
            16  C1y C    -1.8655    0.3586
            17  C1y C    -1.8552   -0.3931
            18  O1a O    -1.2000   -0.7586
            19  C1y C     1.4517    0.0103
            20  C1y C    -2.0759   -0.0207
            21  C1b C    -2.0862    0.7310
            22  O1a O    -2.0690   -0.7690
            23  C1y C     1.6621    0.3897
            24  C1y C     1.6724   -0.3621
            25  O2a O    -2.5103   -0.0241
            26  O1a O    -2.5207    0.7276
            27  O2x O     2.0966    0.3966
            28  C1b C     1.4414    0.7655
            29  C1y C     2.1069   -0.3552
            30  O1a O     1.4586   -0.7379
            31  C1y C    -2.9414   -0.0345
            32  C1y C     2.3207    0.0241
            33  O1a O     1.0069    0.7621
            34  O1a O     2.3276   -0.7276
            35  O2x O    -3.1655    0.3379
            36  C1y C    -3.1552   -0.4138
            37  O2a O     2.7517    0.0310
            38  C1y C    -3.6000    0.3345
            39  C1y C    -3.5897   -0.4207
            40  O1a O    -2.9345   -0.7828
            41  C1y C     3.1897    0.0310
            42  C1y C    -3.8103   -0.0448
            43  C1b C    -3.8207    0.7069
            44  O1a O    -3.8034   -0.7966
            45  C1y C     3.4000    0.4103
            46  C1y C     3.4103   -0.3414
            47  O2a O    -4.3035   -0.0310
            48  O1a O    -4.2552    0.7034
            49  O2x O     3.8345    0.4172
            50  C1b C     3.1793    0.7828
            51  C1y C     3.8448   -0.3379
            52  O1a O     3.1966   -0.7207
            53  C1y C    -4.7345   -0.0414
            54  C1y C     4.0586    0.0414
            55  O1a O     2.7448    0.7793
            56  O1a O     4.0655   -0.7069
            57  O2x O    -4.9586    0.3345
            58  C1y C    -4.9483   -0.4207
            59  O2a O     4.4897    0.0517
            60  C1y C    -5.3931    0.3276
            61  C1y C    -5.3828   -0.4241
            62  O1a O    -4.7276   -0.7897
            63  C1y C     4.9276    0.0517
            64  C1y C    -5.6035   -0.0517
            65  C1b C    -5.6138    0.7000
            66  O1a O    -5.5966   -0.8034
            67  C1y C     5.1379    0.4310
            68  C1y C     5.1483   -0.3241
            69  O1a O    -6.0379   -0.0552
            70  O1a O    -6.0483    0.6966
            71  O2x O     5.5724    0.4345
            72  C1b C     4.9172    0.8034
            73  C1y C     5.5828   -0.3172
            74  O1a O     4.9345   -0.7000
            75  C1y C     5.7966    0.0621
            76  O1a O     4.4828    0.8000
            77  O1a O     5.8035   -0.6897
            78  O1a O     6.2276    0.0724
BOND        84
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Up
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   19  15 1 #Down
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 1 #Up
            22   19  23 1
            23   19  24 1
            24   20  25 1 #Down
            25   21  26 1
            26   23  27 1
            27   23  28 1 #Up
            28   24  29 1
            29   24  30 1 #Up
            30   31  25 1 #Up
            31   27  32 1
            32   28  33 1
            33   29  34 1 #Down
            34   31  35 1
            35   31  36 1
            36   32  37 1 #Up
            37   35  38 1
            38   36  39 1
            39   36  40 1 #Down
            40   41  37 1 #Down
            41   38  42 1
            42   38  43 1 #Up
            43   39  44 1 #Up
            44   41  45 1
            45   41  46 1
            46   42  47 1 #Down
            47   43  48 1
            48   45  49 1
            49   45  50 1 #Up
            50   46  51 1
            51   46  52 1 #Up
            52   53  47 1 #Up
            53   49  54 1
            54   50  55 1
            55   51  56 1 #Down
            56   53  57 1
            57   53  58 1
            58   54  59 1 #Up
            59   57  60 1
            60   58  61 1
            61   58  62 1 #Down
            62   63  59 1 #Down
            63   60  64 1
            64   60  65 1 #Up
            65   61  66 1 #Up
            66   63  67 1
            67   63  68 1
            68   64  69 1 #Down
            69   65  70 1
            70   67  71 1
            71   67  72 1 #Up
            72   68  73 1
            73   68  74 1 #Up
            74   71  75 1
            75   72  76 1
            76   73  77 1 #Down
            77   75  78 1 #Up
            78    8  10 1
            79   17  20 1
            80   29  32 1
            81   39  42 1
            82   51  54 1
            83   61  64 1
            84   73  75 1


entry: C06217
name: --- - Cellohexaose
formula: C36H62O31
kcf:
ATOM        67
            1   C1y C     0.6862   -0.0069
            2   C1y C     0.9345    0.4379
            3   O2a O     0.1138    0.0138
            4   C1y C     0.9448   -0.4414
            5   O2x O     1.4414    0.4448
            6   C1b C     0.6759    0.8724
            7   C1y C    -0.3897    0.0000
            8   C1y C     1.4517   -0.4345
            9   O1a O     0.6931   -0.8793
            10  C1y C     1.7000    0.0069
            11  O1a O     0.1690    0.8655
            12  O2x O    -0.6483    0.4345
            13  C1y C    -0.6379   -0.4414
            14  O1a O     1.7069   -0.8655
            15  O2a O     2.2034    0.0207
            16  C1y C    -1.1552    0.4276
            17  C1y C    -1.1414   -0.4483
            18  O1a O    -0.3828   -0.8724
            19  C1y C     2.7069    0.0241
            20  C1y C    -1.4000   -0.0138
            21  C1b C    -1.4138    0.8655
            22  O1a O    -1.3931   -0.8862
            23  C1y C     2.9552    0.4655
            24  C1y C     2.9655   -0.4103
            25  O2a O    -1.9069   -0.0172
            26  O1a O    -1.9172    0.8586
            27  O2x O     3.4621    0.4724
            28  C1b C     2.6966    0.9000
            29  C1y C     3.4724   -0.4034
            30  O1a O     2.7138   -0.8483
            31  C1y C    -2.4103   -0.0276
            32  C1y C     3.7207    0.0379
            33  O1a O     2.1897    0.8966
            34  O1a O     3.7276   -0.8345
            35  O2x O    -2.6690    0.4069
            36  C1y C    -2.6586   -0.4690
            37  O2a O     4.2241    0.0483
            38  C1y C    -3.1759    0.4000
            39  C1y C    -3.1621   -0.4759
            40  O1a O    -2.4035   -0.9034
            41  C1y C     4.7310    0.0483
            42  C1y C    -3.4207   -0.0414
            43  C1b C    -3.4345    0.8345
            44  O1a O    -3.4138   -0.9172
            45  C1y C     4.9793    0.4897
            46  C1y C     4.9897   -0.3862
            47  O2a O    -3.9966   -0.0241
            48  O1a O    -3.9379    0.8310
            49  O2x O     5.4862    0.4966
            50  C1b C     4.7207    0.9241
            51  C1y C     5.4966   -0.3793
            52  O1a O     4.7379   -0.8276
            53  C1y C    -4.5000   -0.0379
            54  C1y C     5.7448    0.0621
            55  O1a O     4.2138    0.9207
            56  O1a O     5.7517   -0.8138
            57  O2x O    -4.7586    0.4000
            58  C1y C    -4.7448   -0.4793
            59  O1a O     6.2483    0.0724
            60  C1y C    -5.2655    0.3931
            61  C1y C    -5.2517   -0.4862
            62  O1a O    -4.4897   -0.9103
            63  C1y C    -5.5103   -0.0517
            64  C1b C    -5.5241    0.8276
            65  O1a O    -5.5035   -0.9241
            66  O1a O    -6.0172   -0.0552
            67  O1a O    -6.0276    0.8207
BOND        72
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Up
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   19  15 1 #Down
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 1 #Up
            22   19  23 1
            23   19  24 1
            24   20  25 1 #Down
            25   21  26 1
            26   23  27 1
            27   23  28 1 #Up
            28   24  29 1
            29   24  30 1 #Up
            30   31  25 1 #Up
            31   27  32 1
            32   28  33 1
            33   29  34 1 #Down
            34   31  35 1
            35   31  36 1
            36   32  37 1 #Up
            37   35  38 1
            38   36  39 1
            39   36  40 1 #Down
            40   41  37 1 #Down
            41   38  42 1
            42   38  43 1 #Up
            43   39  44 1 #Up
            44   41  45 1
            45   41  46 1
            46   42  47 1 #Down
            47   43  48 1
            48   45  49 1
            49   45  50 1 #Up
            50   46  51 1
            51   46  52 1 #Up
            52   53  47 1 #Up
            53   49  54 1
            54   50  55 1
            55   51  56 1 #Down
            56   53  57 1
            57   53  58 1
            58   54  59 1 #Up
            59   57  60 1
            60   58  61 1
            61   58  62 1 #Down
            62   60  63 1
            63   60  64 1 #Up
            64   61  65 1 #Up
            65   63  66 1 #Down
            66   64  67 1
            67    8  10 1
            68   17  20 1
            69   29  32 1
            70   39  42 1
            71   51  54 1
            72   61  63 1


entry: C06218
name: --- - Cellopentaose
formula: C30H52O26
kcf:
ATOM        56
            1   C1y C    -0.4379   -0.2483
            2   C1y C    -0.4379    0.4172
            3   O2a O    -1.0138   -0.5759
            4   C1y C     0.1414   -0.5828
            5   O2x O     0.1414    0.7517
            6   C1b C    -1.0138    0.7517
            7   C1y C    -1.5862   -0.9138
            8   C1y C     0.7172   -0.2483
            9   O1a O     0.1310   -1.2483
            10  C1y C     0.7172    0.4172
            11  O1a O    -1.5931    0.4207
            12  O2x O    -2.1621   -0.5828
            13  C1y C    -1.5862   -1.5793
            14  O1a O     1.2862   -0.5828
            15  O2a O     1.2862    0.7552
            16  C1y C    -2.7414   -0.9138
            17  C1y C    -2.1621   -1.9138
            18  O1a O    -1.0138   -1.9138
            19  C1y C     1.9586    1.1035
            20  C1y C    -2.7414   -1.5793
            21  C1b C    -3.3172   -0.5828
            22  O1a O    -2.1690   -2.5793
            23  C1y C     1.9586    1.7690
            24  C1y C     2.5345    0.7690
            25  O2a O    -3.4103   -1.9276
            26  O1a O    -3.8966   -0.9103
            27  O2x O     2.5345    2.1034
            28  C1b C     1.3793    2.1034
            29  C1y C     3.1103    1.1035
            30  O1a O     2.5276    0.1034
            31  C1y C    -3.9828   -2.2655
            32  C1y C     3.1103    1.7690
            33  O1a O     0.8034    1.7724
            34  O1a O     3.6828    0.7690
            35  O2x O    -4.5586   -1.9310
            36  C1y C    -3.9828   -2.9310
            37  O2a O     3.6828    2.1069
            38  C1y C    -5.1345   -2.2655
            39  C1y C    -4.5586   -3.2655
            40  O1a O    -3.4103   -3.2655
            41  C1y C     4.2621    2.4345
            42  C1y C    -5.1345   -2.9310
            43  C1b C    -5.7138   -1.9310
            44  O1a O    -4.5655   -3.9310
            45  C1y C     4.2621    3.1034
            46  C1y C     4.8379    2.1034
            47  O1a O    -5.7138   -3.2621
            48  O1a O    -6.2897   -2.2621
            49  O2x O     4.8379    3.4345
            50  C1b C     3.6828    3.4345
            51  C1y C     5.4138    2.4345
            52  O1a O     4.8310    1.4379
            53  C1y C     5.4138    3.1034
            54  O1a O     3.1069    3.1069
            55  O1a O     5.9862    2.1034
            56  O1a O     5.9862    3.4379
BOND        60
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Up
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   19  15 1 #Down
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 1 #Up
            22   19  23 1
            23   19  24 1
            24   20  25 1 #Down
            25   21  26 1
            26   23  27 1
            27   23  28 1 #Up
            28   24  29 1
            29   24  30 1 #Up
            30   31  25 1 #Up
            31   27  32 1
            32   28  33 1
            33   29  34 1 #Down
            34   31  35 1
            35   31  36 1
            36   32  37 1 #Up
            37   35  38 1
            38   36  39 1
            39   36  40 1 #Down
            40   41  37 1 #Down
            41   38  42 1
            42   38  43 1 #Up
            43   39  44 1 #Up
            44   41  45 1
            45   41  46 1
            46   42  47 1 #Down
            47   43  48 1
            48   45  49 1
            49   45  50 1 #Up
            50   46  51 1
            51   46  52 1 #Up
            52   49  53 1
            53   50  54 1
            54   51  55 1 #Down
            55   53  56 1 #Up
            56    8  10 1
            57   17  20 1
            58   29  32 1
            59   39  42 1
            60   51  53 1


entry: C06219
name: --- - Cellotriose
formula: C18H32O16
kcf:
ATOM        34
            1   C1y C    -0.4379   -0.2690
            2   C1y C    -0.4379    0.4793
            3   O2a O    -1.1931   -0.6621
            4   C1y C     0.2103   -0.6448
            5   O2x O     0.2103    0.8552
            6   C1b C    -1.0897    0.8552
            7   C1y C    -1.8345   -1.0414
            8   C1y C     0.8586   -0.2690
            9   O1a O     0.2034   -1.3931
            10  C1y C     0.8586    0.4793
            11  O1a O    -1.7379    0.4862
            12  O2x O    -2.4862   -0.6655
            13  C1y C    -1.8345   -1.7897
            14  O1a O     1.5035   -0.6448
            15  O2a O     1.5035    0.8586
            16  C1y C    -3.1345   -1.0414
            17  C1y C    -2.4862   -2.1655
            18  O1a O    -1.1931   -2.1655
            19  C1y C     2.1517    1.2310
            20  C1y C    -3.1345   -1.7897
            21  C1b C    -3.7862   -0.6655
            22  O1a O    -2.4931   -2.9138
            23  C1y C     2.1517    1.9793
            24  C1y C     2.8034    0.8552
            25  O1a O    -3.7862   -2.1621
            26  O1a O    -4.4345   -1.0345
            27  O2x O     2.8034    2.3552
            28  C1b C     1.5035    2.3552
            29  C1y C     3.4517    1.2310
            30  O1a O     2.7931    0.1069
            31  C1y C     3.4517    1.9793
            32  O1a O     0.8517    1.9862
            33  O1a O     4.0931    0.8552
            34  O1a O     4.0931    2.3586
BOND        36
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Up
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   19  15 1 #Down
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 1 #Up
            22   19  23 1
            23   19  24 1
            24   20  25 1 #Down
            25   21  26 1
            26   23  27 1
            27   23  28 1 #Up
            28   24  29 1
            29   24  30 1 #Up
            30   27  31 1
            31   28  32 1
            32   29  33 1 #Down
            33   31  34 1 #Up
            34    8  10 1
            35   17  20 1
            36   29  31 1


entry: C06222
name: --- - Sedoheptulose 1-phosphate - altro-Heptulose 1-phosphate
formula: C7H15O10P
kcf:
ATOM        18
            1   C1c C    -0.5483   -0.5862
            2   C1c C    -0.5448    0.1655
            3   C1c C    -0.5517   -1.3345
            4   O1a O     0.2034   -0.5862
            5   C5a C    -0.5414    0.9138
            6   O1a O    -1.2931    0.1655
            7   C1c C    -0.5552   -2.0862
            8   O1a O     0.1966   -1.3345
            9   C1b C    -0.5448    1.6655
            10  O5a O     0.2103    0.9138
            11  C1b C    -0.5621   -2.8345
            12  O1a O     0.1931   -2.0862
            13  O2b O     0.1034    2.0448
            14  O1a O     0.0862   -3.2103
            15  P1b P     0.8517    2.0448
            16  O1c O     1.6035    2.0448
            17  O1c O     0.8483    2.7931
            18  O3b O     0.8483    1.2931
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     5   9 1
            9     5  10 2
            10    7  11 1
            11    7  12 1
            12    9  13 1
            13   11  14 1
            14   13  15 1
            15   15  16 1
            16   15  17 1
            17   15  18 2


entry: C06224
name: --- - 3,4-Dihydroxystyrene
formula: C8H8O2
kcf:
ATOM        10
            1   C8y C    20.7200  -20.7200
            2   C8x C    20.7200  -22.1200
            3   C8x C    21.9324  -22.8200
            4   C8y C    23.1449  -22.1200
            5   C8y C    23.1449  -20.7200
            6   C8x C    21.9324  -20.0200
            7   O1a O    24.3760  -20.0090
            8   O1a O    24.3760  -22.8310
            9   C2b C    19.5076  -20.0200
            10  C2a C    18.3121  -20.7104
BOND        10
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     4   8 1
            9     1   9 1
            10    9  10 2


entry: C06225
name: --- - (N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-pentapeptidyl)(n+1)- diphosphoundecaprenol
formula: C135H220N16O48P2(C40H64N8O22)n
kcf:
ATOM        271
            1   C1b C    30.3875   -6.1167
            2   C2b C    31.0625   -6.4958
            3   C2c C    31.7333   -6.1125
            4   C1b C    32.4042   -6.4875
            5   C1a C    31.7357   -5.3333
            6   C1b C    33.1875   -6.1000
            7   C1b C    29.6583   -6.5000
            8   C1y C    -9.4625  -11.0166
            9   C1y C    -8.7829  -11.4000
            10  C1y C    -9.4625  -10.2416
            11  O2a O   -10.5691  -11.6545
            12  C1y C    -8.1074  -11.0166
            13  O2a O    -8.7645  -15.1167
            14  O2x O    -8.7829   -9.8500
            15  C1b C   -10.1607   -9.8162
            16  C1y C   -11.6116  -12.4708
            17  C1y C    -8.1074  -10.2416
            18  N1b N    -7.4305  -11.3995
            19  C1c C    -9.4374  -15.5000
            20  O1a O   -10.1292   -9.0708
            21  C1y C   -11.6116  -13.2500
            22  O2x O   -12.2788  -12.0875
            23  O2a O    -7.1482   -9.9254
            24  C5a C    -7.4333  -12.1666
            25  C5a C    -9.4374  -16.2792
            26  C1a C   -10.1064  -15.1167
            27  C1y C   -12.2788  -13.6375
            28  N1b N   -10.9263  -13.6370
            29  C1y C   -12.9500  -12.4708
            30  C1y C    -6.3458   -9.4166
            31  C1a C    -7.9578  -12.6369
            32  O5a O    -6.7700  -12.5673
            33  N1b N   -10.1064  -16.6667
            34  O5a O    -8.7645  -16.6667
            35  C1y C   -12.9500  -13.2500
            36  O1a O   -12.2590  -14.5833
            37  C5a C   -10.2571  -13.2447
            38  C1b C   -13.6649  -12.0955
            39  C1y C    -6.3458   -8.6417
            40  C1y C    -5.6588   -9.7999
            41  C1c C   -10.1064  -17.4416
            42  O2a O   -13.7555  -13.8714
            43  C1a C    -9.5845  -13.6359
            44  O5a O   -10.2565  -12.4697
            45  O1a O   -13.6375  -11.3000
            46  O2x O    -5.6588   -8.2500
            47  C1b C    -7.0107   -8.2497
            48  C1y C    -4.9843   -9.4166
            49  O1a O    -5.6453  -10.6625
            50  C5a C   -10.7836  -17.8333
            51  C1a C    -9.5459  -17.6416
            52  C1y C   -14.5865  -14.5666
            53  C1y C    -5.0260   -8.5583
            54  O1a O    -7.0125   -7.4709
            55  N1b N    -4.3154   -9.7994
            56  N1b N   -10.7836  -18.6042
            57  O5a O   -11.4566  -17.4416
            58  C1y C   -14.5865  -15.3416
            59  O2x O   -15.2578  -14.1750
            60  O2a O    -3.9601   -7.8546
            61  C5a C    -3.6388   -9.4156
            62  C1c C   -10.7833  -19.3791
            63  C1y C   -15.2578  -15.7250
            64  N1b N   -13.9055  -15.7245
            65  C1y C   -15.9292  -14.5666
            66  C1y C    -2.7791   -7.6459
            67  C1a C    -2.9656   -9.7983
            68  O5a O    -3.6394   -8.6365
            69  C5a C   -11.4583  -19.7587
            70  C1b C   -10.1206  -19.7663
            71  C1y C   -15.9292  -15.3792
            72  O2a O   -15.2687  -18.3958
            73  C5a C   -13.9084  -16.4916
            74  C1b C   -16.6274  -14.2454
            75  C1y C    -2.1088   -8.0376
            76  C1y C    -2.7791   -6.8750
            77  N1b N   -11.4748  -20.5295
            78  O5a O   -12.1377  -19.3674
            79  C1b C    -9.4541  -19.3750
            80  O2a O   -17.1941  -15.8795
            81  C1c C   -15.9417  -18.7417
            82  C1a C   -14.4620  -16.8953
            83  O5a O   -13.2450  -16.8923
            84  O1a O   -16.6042  -13.3958
            85  C1y C    -1.4343   -7.6459
            86  O2a O    -2.1120  -11.8959
            87  O2x O    -2.1088   -6.4792
            88  C1b C    -3.4893   -6.6039
            89  C1c C   -11.4750  -21.3083
            90  C6a C    -9.4610  -18.6000
            91  C1y C   -18.1740  -16.5458
            92  C5a C   -15.9417  -19.5167
            93  C1a C   -16.4855  -18.4708
            94  C1y C    -1.4343   -6.8750
            95  N1b N    -0.7529   -8.0328
            96  C1c C    -2.7791  -12.2833
            97  O1a O    -3.4626   -5.7000
            98  C5a C   -12.1565  -21.6929
            99  C1b C   -10.8018  -21.7001
            100 O6a O    -8.7913  -18.1999
            101 O6a O   -10.1374  -18.2169
            102 C1y C   -18.1740  -17.3166
            103 O2x O   -18.8454  -16.1583
            104 N1b N   -16.6189  -19.9041
            105 O5a O   -15.2687  -19.9041
            106 O2b O    -0.7278   -6.4422
            107 C5a C    -0.7522   -8.8119
            108 C5a C    -2.7791  -13.0625
            109 C1a C    -3.4562  -11.8959
            110 N1b N   -12.1693  -22.4679
            111 O5a O   -12.8212  -21.2902
            112 C1b C   -10.1286  -21.3196
            113 C1y C   -18.8454  -17.7083
            114 N1b N   -17.4055  -17.7244
            115 C1y C   -19.5167  -16.5458
            116 C1c C   -16.6189  -20.6791
            117 P1b P     0.4833   -6.4417
            118 C1a C    -1.3205   -9.4667
            119 O5a O    -0.0833   -9.1947
            120 N1b N    -3.4562  -13.4500
            121 O5a O    -2.1106  -13.4500
            122 C1c C   -12.1791  -23.2417
            123 C1b C    -9.4598  -21.7141
            124 C1y C   -19.5167  -17.3166
            125 O1a O   -18.8255  -18.5958
            126 C5a C   -16.7322  -17.3364
            127 C1b C   -20.2274  -16.2038
            128 C5a C   -17.2877  -21.0708
            129 C1a C   -16.0583  -20.8625
            130 O2c O     1.2625   -6.4417
            131 O1c O     0.4791   -5.6666
            132 O3b O     0.4791   -7.2209
            133 C1c C    -3.4562  -14.2209
            134 C5a C   -12.8489  -23.6234
            135 C1a C   -11.4944  -23.6309
            136 C1c C    -8.7825  -21.3336
            137 O1a O   -20.1982  -17.7087
            138 C1a C   -16.0553  -17.7234
            139 O5a O   -16.7316  -16.5572
            140 O1a O   -20.2083  -15.3792
            141 N1b N   -17.2877  -21.8416
            142 O5a O   -17.9608  -20.6791
            143 P1b P     2.0375   -6.4417
            144 C5a C    -4.1290  -14.6084
            145 C1a C    -2.8917  -14.4208
            146 N1b N   -12.8504  -24.4024
            147 O5a O   -13.5128  -23.2300
            148 C6a C    -8.1054  -21.7281
            149 N1a N    -8.7739  -20.5546
            150 C1c C   -17.2917  -22.6126
            151 O2b O     2.8667   -6.4458
            152 O1c O     1.9750   -5.7375
            153 O3b O     2.0333   -7.2209
            154 N1b N    -4.1290  -15.3875
            155 O5a O    -4.7975  -14.2209
            156 C1c C   -12.8500  -25.1708
            157 O6a O    -7.4197  -21.3310
            158 O6a O    -8.1098  -22.5073
            159 C5a C   -17.9625  -22.9920
            160 C1b C   -16.6289  -22.9997
            161 C1c C    -4.1292  -16.1583
            162 C6a C   -13.5375  -25.5502
            163 C1a C   -12.1872  -25.5582
            164 N1b N   -17.9789  -23.7711
            165 O5a O   -18.6419  -22.6049
            166 C1b C   -15.9542  -22.6084
            167 C5a C    -4.8083  -16.5420
            168 C1b C    -3.4628  -16.5496
            169 O6a O   -13.4787  -26.1835
            170 O6a O   -14.2002  -25.1671
            171 C1c C   -17.9792  -24.5500
            172 C6a C   -15.9651  -21.8376
            173 N1b N    -4.8127  -17.3128
            174 O5a O    -5.4872  -16.1465
            175 C1b C    -2.7958  -16.1542
            176 C5a C   -18.6607  -24.9305
            177 C1b C   -17.3142  -24.9418
            178 O6a O   -15.2537  -21.5290
            179 O6a O   -16.6416  -21.4503
            180 C1c C    -4.8208  -18.0876
            181 C6a C    -2.8057  -15.3792
            182 N1b N   -18.6734  -25.7054
            183 O5a O   -19.3252  -24.5318
            184 C1b C   -16.6411  -24.5572
            185 C5a C    -5.5018  -18.4762
            186 C1b C    -4.1524  -18.4794
            187 O6a O    -2.2296  -15.1082
            188 O6a O    -3.4835  -14.9962
            189 C1c C   -18.6751  -26.4792
            190 C1b C   -15.9640  -24.9516
            191 N1b N    -5.5099  -19.2429
            192 O5a O    -6.1753  -18.0736
            193 C1b C    -3.4715  -18.0989
            194 C5a C   -19.3571  -26.8649
            195 C1a C   -18.0069  -26.8725
            196 C1c C   -15.2867  -24.5712
            197 C1c C    -5.5167  -20.0208
            198 C1b C    -2.8069  -18.4975
            199 N1b N   -19.3546  -27.6358
            200 O5a O   -20.0170  -26.4674
            201 C6a C   -14.6178  -24.9698
            202 N1a N   -15.2822  -23.7962
            203 C5a C    -6.1947  -20.3983
            204 C1a C    -4.8431  -20.4142
            205 C1c C    -2.1259  -18.1170
            206 C1c C   -19.3708  -28.4125
            207 O6a O   -14.0155  -24.5435
            208 O6a O   -14.6223  -25.7406
            209 N1b N    -6.2004  -21.1816
            210 O5a O    -6.8669  -20.0133
            211 C6a C    -1.4530  -18.5074
            212 N1a N    -2.1136  -17.3379
            213 C6a C   -20.0458  -28.7919
            214 C1a C   -18.6956  -28.7998
            215 C1c C    -6.2042  -21.9541
            216 O6a O    -0.6886  -18.0394
            217 O6a O    -1.4611  -19.2865
            218 O6a O   -20.0495  -29.5544
            219 O6a O   -20.7086  -28.4046
            220 C6a C    -6.8833  -22.3335
            221 C1a C    -5.5337  -22.3456
            222 O6a O    -6.8370  -23.0128
            223 O6a O    -7.5544  -21.9462
            224 C1b C     3.5163   -6.1206
            225 C2b C    28.1667   -6.5012
            226 C2c C    28.9145   -6.1137
            227 C1b C    27.4190   -6.1137
            228 C1a C    28.9145   -5.3262
            229 C2b C    25.1714   -6.5012
            230 C2c C    25.9192   -6.1137
            231 C1b C    24.4236   -6.1137
            232 C1b C    26.6670   -6.5012
            233 C1a C    25.9192   -5.3262
            234 C2b C    22.1719   -6.5012
            235 C2c C    22.9197   -6.1137
            236 C1b C    21.4240   -6.1137
            237 C1b C    23.6674   -6.5012
            238 C1a C    22.9197   -5.3262
            239 C2b C    19.1723   -6.5012
            240 C2c C    19.9242   -6.1137
            241 C1b C    18.4244   -6.1137
            242 C1b C    20.6762   -6.5012
            243 C1a C    19.9242   -5.3262
            244 C2b C    16.1769   -6.5012
            245 C2c C    16.9247   -6.1137
            246 C1b C    15.4249   -6.1137
            247 C1b C    17.6725   -6.5012
            248 C1a C    16.9247   -5.3262
            249 C2b C    13.1774   -6.5012
            250 C2c C    13.9293   -6.1137
            251 C1b C    12.4337   -6.1137
            252 C1b C    14.6771   -6.5012
            253 C1a C    13.9293   -5.3262
            254 C2b C    10.1778   -6.5012
            255 C2c C    10.9256   -6.1137
            256 C1b C     9.4300   -6.1137
            257 C1b C    11.6776   -6.5012
            258 C1a C    10.9256   -5.3262
            259 C2b C     7.1866   -6.5012
            260 C2c C     7.9344   -6.1137
            261 C1b C     6.4388   -6.1137
            262 C1b C     8.6822   -6.5012
            263 C1a C     7.9344   -5.3262
            264 C2b C     4.2317   -6.4997
            265 C2c C     4.9589   -6.1206
            266 C1b C     5.6818   -6.4997
            267 C1a C     4.9589   -5.3658
            268 C2b C    33.9142   -6.5784
            269 C2c C    34.6933   -6.1909
            270 C1a C    35.4200   -6.6693
            271 C1a C    34.7458   -5.3209
BOND        276
            1    41  50 1
            2    41  51 1
            3    52  42 1 #Either
            4    46  53 1
            5    47  54 1
            6    48  55 1 #Down
            7    50  56 1
            8    50  57 2
            9    52  58 1
            10   52  59 1
            11   53  60 1 #Up
            12   55  61 1
            13   62  56 1 #Down
            14   58  63 1
            15   58  64 1 #Down
            16   59  65 1
            17   66  60 1 #Down
            18   61  67 1
            19   61  68 2
            20   62  69 1
            21   62  70 1
            22   63  71 1
            23   63  72 1 #Up
            24   64  73 1
            25   65  74 1 #Up
            26   66  75 1
            27   66  76 1
            28   69  77 1
            29   69  78 2
            30   70  79 1
            31   71  80 1 #Down
            32   72  81 1
            33   73  82 1
            34   73  83 2
            35   74  84 1
            36   75  85 1
            37   75  86 1 #Up
            38   76  87 1
            39   76  88 1 #Up
            40   89  77 1 #Down
            41   79  90 1
            42   91  80 1 #Up
            43   81  92 1
            44   81  93 1
            45   85  94 1
            46   85  95 1 #Down
            47   86  96 1
            48   88  97 1
            49   89  98 1
            50   89  99 1
            51   90 100 1
            52   90 101 2
            53   91 102 1
            54   91 103 1
            55   92 104 1
            56   92 105 2
            57   94 106 1 #Either
            58   95 107 1
            59   96 108 1
            60   96 109 1
            61   98 110 1
            62   98 111 2
            63   99 112 1
            64  102 113 1
            65  102 114 1 #Down
            66  103 115 1
            67  116 104 1 #Up
            68  106 117 1
            69  107 118 1
            70  107 119 2
            71  108 120 1
            72  108 121 2
            73  122 110 1 #Down
            74  112 123 1
            75  113 124 1
            76  113 125 1 #Up
            77  114 126 1
            78  115 127 1 #Up
            79  116 128 1
            80  116 129 1
            81  117 130 1
            82  117 131 1
            83  117 132 2
            84  133 120 1 #Up
            85  122 134 1
            86  122 135 1
            87  123 136 1
            88  124 137 1 #Down
            89  126 138 1
            90  126 139 2
            91  127 140 1
            92  128 141 1
            93  128 142 2
            94  130 143 1
            95  133 144 1
            96  133 145 1
            97  134 146 1
            98  134 147 2
            99  136 148 1
            100 136 149 1 #Down
            101 150 141 1 #Down
            102 143 151 1
            103 143 152 1
            104 143 153 2
            105 144 154 1
            106 144 155 2
            107 156 146 1 #Down
            108 148 157 1
            109 148 158 2
            110 150 159 1
            111 150 160 1
            112 161 154 1 #Down
            113 156 162 1
            114 156 163 1
            115 159 164 1
            116 159 165 2
            117 160 166 1
            118 161 167 1
            119 161 168 1
            120 162 169 1
            121 162 170 2
            122 171 164 1 #Down
            123 166 172 1
            124 167 173 1
            125 167 174 2
            126 168 175 1
            127 171 176 1
            128 171 177 1
            129 172 178 1
            130 172 179 2
            131 180 173 1 #Down
            132 175 181 1
            133 176 182 1
            134 176 183 2
            135 177 184 1
            136 180 185 1
            137 180 186 1
            138 181 187 1
            139 181 188 2
            140 189 182 1 #Down
            141 184 190 1
            142 185 191 1
            143 185 192 2
            144 186 193 1
            145 189 194 1
            146 189 195 1
            147 190 196 1
            148 197 191 1 #Down
            149 193 198 1
            150 194 199 1
            151 194 200 2
            152 196 201 1
            153 196 202 1 #Down
            154 197 203 1
            155 197 204 1
            156 198 205 1
            157 206 199 1 #Down
            158 201 207 1
            159 201 208 2
            160 203 209 1
            161 203 210 2
            162 205 211 1
            163 205 212 1 #Down
            164 206 213 1
            165 206 214 1
            166 215 209 1 #Down
            167 211 216 1
            168 211 217 2
            169 213 218 1
            170 213 219 2
            171 215 220 1
            172 215 221 1
            173 220 222 1
            174 220 223 2
            175  14  17 1
            176  29  35 1
            177  48  53 1
            178  65  71 1
            179  87  94 1
            180 115 124 1
            181   7   1 1
            182   1   2 1
            183   2   3 2
            184   3   4 1
            185   3   5 1
            186   4   6 1
            187   8   9 1
            188   8  10 1
            189   8  11 1 #Down
            190   9  12 1
            191   9  13 1 #Up
            192  10  14 1
            193  10  15 1 #Up
            194  16  11 1 #Up
            195  12  17 1
            196  12  18 1 #Down
            197  13  19 1
            198  15  20 1
            199  16  21 1
            200  16  22 1
            201  17  23 1
            202  18  24 1
            203  19  25 1
            204  19  26 1
            205  21  27 1
            206  21  28 1 #Down
            207  22  29 1
            208  30  23 1 #Down
            209  24  31 1
            210  24  32 2
            211  25  33 1
            212  25  34 2
            213  27  35 1
            214  27  36 1 #Up
            215  28  37 1
            216  29  38 1 #Up
            217  30  39 1
            218  30  40 1
            219  41  33 1 #Up
            220  35  42 1 #Down
            221  37  43 1
            222  37  44 2
            223  38  45 1
            224 249 250 2
            225 230 232 1
            226 249 251 1
            227 250 252 1
            228 230 233 1
            229 250 253 1
            230 252 246 1
            231 232 227 1
            232 254 255 2
            233 254 256 1
            234 234 235 2
            235 255 257 1
            236 255 258 1
            237 257 251 1
            238 234 236 1
            239 225 226 2
            240 259 260 2
            241 235 237 1
            242 259 261 1
            243 260 262 1
            244 235 238 1
            245 260 263 1
            246 262 256 1
            247 237 231 1
            248 225 227 1
            249 239 240 2
            250 224 264 1
            251 264 265 2
            252 265 266 1
            253 265 267 1
            254 266 261 1
            255 226   7 1
            256 239 241 1
            257 151 224 1
            258 240 242 1
            259 226 228 1
            260 240 243 1
            261 242 236 1
            262 244 245 2
            263 244 246 1
            264 229 230 2
            265 245 247 1
            266 245 248 1
            267 247 241 1
            268 229 231 1
            269  39  46 1
            270   6 268 1
            271  39  47 1 #Up
            272 268 269 2
            273  40  48 1
            274 269 270 1
            275  40  49 1 #Up
            276 269 271 1


entry: C06226
name: --- - (N-Acetyl-D-glucosaminyl-N-acetylmuramoyl-pentapeptidyl)(n)- diphosphoundecaprenol
formula: C95H156N8O27P2(C40H64N8O22)n
kcf:
ATOM        202
            1   C2c C    35.0610   -3.4462
            2   C1a C    35.7713   -3.8545
            3   C1a C    35.0610   -2.6254
            4   C2b C    34.3507   -3.8545
            5   C1b C    30.8240   -3.4012
            6   C2b C    31.4948   -3.7719
            7   C2c C    32.1698   -3.3928
            8   C1b C    32.8407   -3.7595
            9   C1a C    32.1722   -2.6303
            10  C1b C    33.6240   -3.3803
            11  C1b C    30.0990   -3.7761
            12  C1b C     3.9653   -3.4051
            13  C2b C    28.6032   -3.7773
            14  C2c C    29.3510   -3.3940
            15  C1b C    27.8555   -3.3940
            16  C1a C    29.3510   -2.6190
            17  C2b C    25.6121   -3.7773
            18  C2c C    26.3515   -3.3940
            19  C1b C    24.8643   -3.3940
            20  C1b C    27.1035   -3.7773
            21  C1a C    26.3515   -2.6190
            22  C2b C    22.6084   -3.7773
            23  C2c C    23.3562   -3.3940
            24  C1b C    21.8688   -3.3940
            25  C1b C    24.1081   -3.7773
            26  C1a C    23.3562   -2.6190
            27  C2b C    19.6088   -3.7773
            28  C2c C    20.3690   -3.3940
            29  C1b C    18.8692   -3.3940
            30  C1b C    21.1210   -3.7773
            31  C1a C    20.3690   -2.6190
            32  C2b C    16.6217   -3.7773
            33  C2c C    17.3695   -3.3940
            34  C1b C    15.8656   -3.3940
            35  C1b C    18.1132   -3.7773
            36  C1a C    17.3695   -2.6190
            37  C2b C    13.6181   -3.7773
            38  C2c C    14.3700   -3.3940
            39  C1b C    12.8785   -3.3940
            40  C1b C    15.1178   -3.7773
            41  C1a C    14.3700   -2.6190
            42  C2b C    10.6185   -3.7773
            43  C2c C    11.3704   -3.3940
            44  C1b C     9.8748   -3.3940
            45  C1b C    12.1224   -3.7773
            46  C1a C    11.3704   -2.6190
            47  C2b C     7.6314   -3.7773
            48  C2c C     8.3834   -3.3940
            49  C1b C     6.8836   -3.3940
            50  C1b C     9.1312   -3.7773
            51  C2b C     4.6807   -3.7717
            52  C2c C     5.4079   -3.4051
            53  C1b C     6.1266   -3.7717
            54  C1a C     5.4079   -2.6586
            55  C1a C     8.3823   -2.6178
            56  O2b O     3.3036   -3.8538
            57  C1y C    -1.6245   -5.4359
            58  C1y C    -2.2909   -5.0497
            59  C1y C    -0.9586   -5.0497
            60  O2a O    -1.6245   -9.2980
            61  C1y C    -2.2909   -4.2697
            62  O2a O    -3.4724   -5.2581
            63  C1y C    -0.9586   -4.2697
            64  N1b N    -0.2803   -5.4359
            65  C1c C    -2.2909   -9.6842
            66  O2x O    -1.6245   -3.8835
            67  C1b C    -2.9990   -4.0087
            68  C1y C    -4.5286   -5.9626
            69  O2b O    -0.2499   -3.8454
            70  C5a C    -0.2803   -6.2083
            71  C5a C    -2.2909  -10.4525
            72  C1a C    -2.9685   -9.2980
            73  O1a O    -2.9685   -3.1034
            74  C1y C    -4.4905   -6.8181
            75  O2x O    -5.1612   -5.6518
            76  P1b P     0.9538   -3.8454
            77  C1a C    -0.8409   -6.8714
            78  O5a O     0.3897   -6.5945
            79  N1b N    -2.9685  -10.8504
            80  O5a O    -1.6245  -10.8504
            81  C1y C    -5.1612   -7.2043
            82  N1b N    -3.8206   -7.2043
            83  C1y C    -5.8311   -6.0380
            84  O2c O     1.7337   -3.8454
            85  O1c O     0.9503   -3.0654
            86  O3b O     0.9503   -4.6220
            87  C1c C    -2.9685  -11.6228
            88  C1y C    -5.8311   -6.8181
            89  O1a O    -5.1689   -8.0750
            90  C5a C    -3.1505   -6.8105
            91  C1b C    -6.5441   -5.6061
            92  P1b P     2.5061   -3.8454
            93  C5a C    -3.6350  -12.0091
            94  C1a C    -2.4086  -11.8160
            95  O2a O    -6.6375   -7.3289
            96  C1a C    -2.4806   -7.2043
            97  O5a O    -3.1505   -6.0380
            98  O1a O    -6.5204   -4.8719
            99  O1c O     2.5214   -3.0958
            100 O3b O     2.4986   -4.6220
            101 N1b N    -3.6350  -12.7773
            102 O5a O    -4.3092  -11.6228
            103 C1y C    -7.5962   -7.6397
            104 C1c C    -3.6427  -13.5539
            105 C1y C    -7.5962   -8.4197
            106 O2x O    -8.2630   -7.2492
            107 C5a C    -4.3210  -13.9359
            108 C1b C    -2.9685  -13.9435
            109 C1y C    -8.2630   -8.8017
            110 N1b N    -6.9238   -8.8017
            111 C1y C    -8.9389   -7.6397
            112 N1b N    -4.3245  -14.7160
            113 O5a O    -4.9868  -13.5504
            114 C1b C    -2.3061  -13.5539
            115 C1y C    -8.9389   -8.4197
            116 O2a O    -8.2574  -12.5122
            117 C5a C    -6.9329   -9.5741
            118 C1b C    -9.6344   -7.2492
            119 C1c C    -4.3320  -15.4926
            120 C6a C    -2.3214  -12.7738
            121 O2a O   -10.0419   -9.0557
            122 C1c C    -8.9167  -12.8984
            123 C1a C    -7.4430  -10.0323
            124 O5a O    -6.2661   -9.9645
            125 O1a O    -9.6197   -6.4734
            126 C5a C    -5.0020  -15.8711
            127 C1b C    -3.6613  -15.8746
            128 O6a O    -1.7456  -12.5087
            129 O6a O    -2.9914  -12.3911
            130 C1y C   -11.0753   -9.8697
            131 C5a C    -8.9167  -13.6750
            132 C1a C    -9.5835  -12.5122
            133 N1b N    -5.0096  -16.6435
            134 O5a O    -5.6762  -15.4732
            135 C1b C    -2.9879  -15.5001
            136 C1y C   -11.0753  -10.6456
            137 O2x O   -11.7462   -9.4835
            138 N1b N    -9.5835  -14.0689
            139 O5a O    -8.2574  -14.0689
            140 C1c C    -5.0172  -17.4194
            141 C1b C    -2.3214  -15.8898
            142 C1y C   -11.7462  -11.0359
            143 N1b N   -10.4161  -11.0359
            144 C1y C   -12.4311   -9.8697
            145 C1c C    -9.5835  -14.8371
            146 C5a C    -5.6948  -17.7980
            147 C1a C    -4.3549  -17.8133
            148 C1c C    -1.6397  -15.5112
            149 C1y C   -12.4311  -10.6456
            150 O1a O   -11.7406  -11.9745
            151 C5a C    -9.7402  -10.6456
            152 C1b C   -13.1176   -9.5250
            153 C5a C   -10.2552  -15.2275
            154 C1a C    -9.0316  -15.0419
            155 N1b N    -5.7025  -18.5780
            156 O5a O    -6.3595  -17.4083
            157 C6a C    -0.9773  -15.9092
            158 N1a N    -1.6320  -14.7388
            159 O1a O   -13.2234  -11.2664
            160 C1a C    -9.0685  -11.0359
            161 O5a O    -9.7402   -9.8697
            162 O1a O   -13.1029   -8.6992
            163 N1b N   -10.2552  -16.0074
            164 O5a O   -10.9352  -14.8371
            165 C1c C    -5.7025  -19.3546
            166 O6a O    -0.2201  -15.4392
            167 O6a O    -0.9849  -16.6850
            168 C1c C   -10.2642  -16.7723
            169 C6a C    -6.3818  -19.7366
            170 C1a C    -5.0283  -19.7443
            171 C5a C   -10.9443  -17.1585
            172 C1b C    -9.5926  -17.1620
            173 O6a O    -6.3908  -20.4066
            174 O6a O    -7.0444  -19.3470
            175 N1b N   -10.9533  -17.9344
            176 O5a O   -11.6201  -16.7647
            177 C1b C    -8.9258  -16.7723
            178 C1c C   -10.9624  -18.7068
            179 C6a C    -8.9480  -15.9957
            180 C5a C   -11.6258  -19.0895
            181 C1b C   -10.2956  -19.1047
            182 O6a O    -8.2665  -15.5984
            183 O6a O    -9.6197  -15.6212
            184 N1b N   -11.6348  -19.8654
            185 O5a O   -12.2974  -18.6915
            186 C1b C    -9.6107  -18.7220
            187 C1c C   -11.6439  -20.6419
            188 C1b C    -8.9480  -19.1158
            189 C5a C   -12.3288  -21.0240
            190 C1a C   -10.9728  -21.0316
            191 C1c C    -8.2630  -18.7296
            192 N1b N   -12.3288  -21.8005
            193 O5a O   -12.9914  -20.6344
            194 C6a C    -7.5962  -19.1234
            195 N1a N    -8.2665  -17.9572
            196 C1c C   -12.3253  -22.5730
            197 O6a O    -6.9238  -18.7296
            198 O6a O    -7.6095  -19.8992
            199 C6a C   -12.9970  -22.9551
            200 C1a C   -11.6620  -22.9626
            201 O6a O   -12.9970  -23.6630
            202 O6a O   -13.6638  -22.5612
BOND        205
            1    12  51 1
            2    51  52 2
            3    52  53 1
            4    52  54 1
            5    53  49 1
            6    14  11 1
            7    27  29 1
            8    28  30 1
            9    14  16 1
            10   28  31 1
            11   30  24 1
            12   32  33 2
            13   32  34 1
            14   17  18 2
            15   33  35 1
            16   33  36 1
            17   35  29 1
            18   17  19 1
            19   10   4 1
            20    1   2 1
            21    1   4 2
            22   12  56 1
            23    1   3 1
            24   11   5 1
            25    5   6 1
            26    6   7 2
            27    7   8 1
            28    7   9 1
            29    8  10 1
            30   37  38 2
            31   18  20 1
            32   37  39 1
            33   38  40 1
            34   18  21 1
            35   38  41 1
            36   40  34 1
            37   20  15 1
            38   42  43 2
            39   42  44 1
            40   22  23 2
            41   43  45 1
            42   43  46 1
            43   45  39 1
            44   22  24 1
            45   13  14 2
            46   47  48 2
            47   23  25 1
            48   47  49 1
            49   48  50 1
            50   23  26 1
            51   48  55 1
            52   50  44 1
            53   25  19 1
            54   13  15 1
            55   27  28 2
            56   57  58 1
            57   57  59 1
            58   57  60 1 #Up
            59   58  61 1
            60   58  62 1 #Down
            61   59  63 1
            62   59  64 1 #Down
            63   60  65 1
            64   61  66 1
            65   61  67 1 #Up
            66   68  62 1 #Up
            67   63  69 1 #Either
            68   64  70 1
            69   65  71 1
            70   65  72 1
            71   67  73 1
            72   68  74 1
            73   68  75 1
            74   69  76 1
            75   70  77 1
            76   70  78 2
            77   71  79 1
            78   71  80 2
            79   74  81 1
            80   74  82 1 #Down
            81   75  83 1
            82   76  84 1
            83   76  85 1
            84   76  86 2
            85   87  79 1 #Up
            86   81  88 1
            87   81  89 1 #Up
            88   82  90 1
            89   83  91 1 #Up
            90   84  92 1
            91   87  93 1
            92   87  94 1
            93   88  95 1 #Down
            94   90  96 1
            95   90  97 2
            96   91  98 1
            97   92  56 1
            98   92  99 1
            99   92 100 2
            100  93 101 1
            101  93 102 2
            102  95 103 1
            103 104 101 1 #Down
            104 103 105 1
            105 103 106 1
            106 104 107 1
            107 104 108 1
            108 105 109 1
            109 105 110 1 #Down
            110 106 111 1
            111 107 112 1
            112 107 113 2
            113 108 114 1
            114 109 115 1
            115 109 116 1 #Up
            116 110 117 1
            117 111 118 1 #Up
            118 119 112 1 #Down
            119 114 120 1
            120 115 121 1 #Down
            121 116 122 1
            122 117 123 1
            123 117 124 2
            124 118 125 1
            125 119 126 1
            126 119 127 1
            127 120 128 1
            128 120 129 2
            129 130 121 1 #Up
            130 122 131 1
            131 122 132 1
            132 126 133 1
            133 126 134 2
            134 127 135 1
            135 130 136 1
            136 130 137 1
            137 131 138 1
            138 131 139 2
            139 140 133 1 #Down
            140 135 141 1
            141 136 142 1
            142 136 143 1 #Down
            143 137 144 1
            144 145 138 1 #Up
            145 140 146 1
            146 140 147 1
            147 141 148 1
            148 142 149 1
            149 142 150 1 #Up
            150 143 151 1
            151 144 152 1 #Up
            152 145 153 1
            153 145 154 1
            154 146 155 1
            155 146 156 2
            156 148 157 1
            157 148 158 1 #Down
            158 149 159 1 #Down
            159 151 160 1
            160 151 161 2
            161 152 162 1
            162 153 163 1
            163 153 164 2
            164 165 155 1 #Down
            165 157 166 1
            166 157 167 2
            167 168 163 1 #Down
            168 165 169 1
            169 165 170 1
            170 168 171 1
            171 168 172 1
            172 169 173 1
            173 169 174 2
            174 171 175 1
            175 171 176 2
            176 172 177 1
            177 178 175 1 #Down
            178 177 179 1
            179 178 180 1
            180 178 181 1
            181 179 182 1
            182 179 183 2
            183 180 184 1
            184 180 185 2
            185 181 186 1
            186 187 184 1 #Down
            187 186 188 1
            188 187 189 1
            189 187 190 1
            190 188 191 1
            191 189 192 1
            192 189 193 2
            193 191 194 1
            194 191 195 1 #Down
            195 196 192 1 #Down
            196 194 197 1
            197 194 198 2
            198 196 199 1
            199 196 200 1
            200 199 201 1
            201 199 202 2
            202  63  66 1
            203  83  88 1
            204 111 115 1
            205 144 149 1


entry: C06227
name: --- - Fe(III)hydroxamate - Fe(III)hydroxamic acid
formula: C3H6FeN3O6R3
kcf:
ATOM        16
            1   Z   Fe   -0.0828    0.0379
            2   O2a O    -0.0034    1.3345
            3   O2a O     1.2690   -0.5793
            4   O2a O    -1.2586   -0.7621
            5   O2a O     1.4345    0.5138
            6   O2a O    -0.1552   -1.4310
            7   O2a O    -1.2586    0.8966
            8   C1c C     0.7138    1.7517
            9   C1c C     1.2759   -1.4103
            10  C1c C    -1.9759   -0.3448
            11  N1b N     1.4345    1.3379
            12  N1b N     0.5655   -1.8345
            13  N1b N    -1.9759    0.4828
            14  R   R     0.7103    2.5793
            15  R   R     2.0000   -1.8138
            16  R   R    -2.6897   -0.7586
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     1   6 1
            6     1   7 1
            7     2   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14    9  15 1
            15   10  16 1
            16    8  11 1
            17    9  12 1
            18   10  13 1


entry: C06228
name: --- - Ferrichrome
formula: C27H45FeN9O12
kcf:
ATOM        49
            1   Z   Fe   -0.1552    2.9448
            2   O2a O    -0.8586    1.9552
            3   O2a O     0.7414    2.2172
            4   O2a O    -1.1310    2.6552
            5   O2a O    -1.7103    3.4828
            6   O2a O     0.9724    3.6103
            7   O2a O     0.3034    4.1345
            8   N1c N    -1.8069    1.8035
            9   N1c N     1.7414    2.1552
            10  N1c N    -1.0310    3.8828
            11  C1c C    -2.3448    2.6517
            12  C1c C     1.9517    2.9035
            13  C1c C    -0.4897    4.3621
            14  C1b C    -2.6483    0.9690
            15  C1b C     2.4724    0.9828
            16  C1b C    -0.5034    1.3862
            17  C1a C    -3.1172    2.6931
            18  C1a C     2.5759    2.9483
            19  C1a C    -0.5276    5.0724
            20  C1b C    -2.2345    0.2517
            21  C1b C     2.0586    0.2655
            22  C1b C    -0.0862    0.6690
            23  C1b C    -2.6448   -0.4621
            24  C1b C     2.4759   -0.4517
            25  C1b C    -0.4966   -0.0483
            26  C1y C    -2.2310   -1.1828
            27  C1y C     2.0655   -1.1655
            28  C1y C    -0.0828   -0.7586
            29  C5x C    -1.5138   -0.7621
            30  N1x N    -2.2345   -2.0103
            31  N1x N     1.3517   -0.7552
            32  C5x C     2.0586   -1.9966
            33  C5x C     0.6345   -1.1724
            34  N1x N    -0.7966   -1.1759
            35  O5x O    -1.5172    0.0655
            36  C5x C    -1.5172   -2.4241
            37  N1x N     2.7759   -2.4103
            38  O5x O     1.3448   -2.4069
            39  O5x O     0.6310   -2.0000
            40  C1x C    -1.5241   -3.2517
            41  O5x O    -0.8034   -2.0069
            42  C1x C     2.7724   -3.2379
            43  N1x N    -0.8069   -3.6655
            44  C5x C     2.0552   -3.6586
            45  C5x C    -0.0897   -3.2483
            46  N1x N     1.3448   -3.2448
            47  O5x O     2.0517   -4.4897
            48  C1x C     0.6276   -3.6621
            49  O5x O    -0.0931   -2.4172
BOND        54
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     1   6 1
            6     1   7 1
            7     2   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1 #Down
            14    9  15 1 #Down
            15   10  16 1 #Down
            16   11  17 1 #Down
            17   12  18 1 #Up
            18   13  19 1 #Up
            19   14  20 1
            20   15  21 1
            21   16  22 1
            22   20  23 1
            23   21  24 1
            24   22  25 1
            25   23  26 1
            26   24  27 1
            27   25  28 1
            28   26  29 1
            29   26  30 1
            30   27  31 1
            31   27  32 1
            32   28  33 1
            33   28  34 1
            34   29  35 2
            35   30  36 1
            36   32  37 1
            37   32  38 2
            38   33  39 2
            39   36  40 1
            40   36  41 2
            41   37  42 1
            42   40  43 1
            43   42  44 1
            44   43  45 1
            45   44  46 1
            46   44  47 2
            47   45  48 1
            48   45  49 2
            49    8  11 1
            50    9  12 1
            51   10  13 1
            52   29  34 1
            53   31  33 1
            54   46  48 1


entry: C06229
name: --- - Fe(III)dicitrate - Iron(III)dicitrate
formula: C12H22FeO14
kcf:
ATOM        27
            1   Z   Fe    0.0276   -0.1241
            2   O2a O     0.0310   -0.9000
            3   O2a O     0.0310    0.6034
            4   O2a O    -1.1172   -1.1069
            5   O2a O     1.3966   -1.1759
            6   O2a O     1.1241    1.2690
            7   O2a O    -1.3966    1.2034
            8   C1c C    -0.2414   -1.4207
            9   C1c C     0.2207    1.3035
            10  C1c C    -1.1241   -1.8655
            11  C1c C     1.3793   -1.9000
            12  C1c C     1.1172    1.9276
            13  C1c C    -1.3931    1.9276
            14  C1d C     0.1276   -1.8828
            15  O1a O    -0.6379   -1.4000
            16  C1d C    -0.1379    1.9276
            17  O1a O     0.6276    1.3069
            18  C1b C    -0.5034   -2.2345
            19  O1a O    -1.8276   -2.1621
            20  C1b C     0.7483   -2.2552
            21  O1a O     1.9310   -2.1621
            22  C1b C     0.4897    2.2931
            23  O1a O     1.7276    2.3138
            24  C1b C    -0.7621    2.2931
            25  O1a O    -1.9793    2.3138
            26  O1a O     0.4724   -1.3241
            27  O1a O    -0.3310    1.2276
BOND        30
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     1   6 1
            6     1   7 1
            7     2   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14    8  15 1
            15    9  16 1
            16    9  17 1
            17   10  18 1
            18   10  19 1
            19   11  20 1
            20   11  21 1
            21   12  22 1
            22   12  23 1
            23   13  24 1
            24   13  25 1
            25   14  26 1
            26   16  27 1
            27   14  18 1
            28   14  20 1
            29   16  22 1
            30   16  24 1


entry: C06230
name: --- - Fe-enterobactin - Fe-enterochlin
formula: C30H27FeN3O15
kcf:
ATOM        49
            1   Z   Fe    0.6103    0.0793
            2   O2a O    -0.3483    1.7207
            3   O2a O    -0.9000   -1.5069
            4   O2a O     1.5207   -0.0345
            5   O2a O     0.5310    1.6931
            6   O2a O     0.0379   -1.6897
            7   O2a O     2.3241    0.0483
            8   C8y C    -0.2138    2.4138
            9   C8y C    -1.1379   -2.0069
            10  C8y C     2.2828   -0.3517
            11  C8y C     0.2310    2.3966
            12  C8y C    -0.6793   -2.0897
            13  C8y C     2.6793   -0.3103
            14  C8y C    -0.5138    3.1276
            15  C8y C    -1.8483   -2.4138
            16  C8y C     2.6310   -0.7000
            17  C8x C     0.3724    3.0966
            18  C8x C    -0.9138   -2.5931
            19  C8x C     3.4379   -0.6034
            20  C5a C    -0.9621    3.1483
            21  C8x C    -0.3690    3.8276
            22  C5a C    -2.3655   -2.3621
            23  C8x C    -2.1069   -2.9103
            24  C5a C     2.4138   -0.8552
            25  C8x C     3.3966   -1.0138
            26  C8x C     0.0690    3.8138
            27  C8x C    -1.6310   -3.0000
            28  C8x C     3.8000   -0.9690
            29  N1b N    -1.1000    2.4517
            30  O5a O    -1.2586    3.8621
            31  N1b N    -2.2414   -1.7448
            32  O5a O    -3.2310   -2.8724
            33  N1b N     1.5207   -0.6759
            34  O5a O     3.4517   -1.3241
            35  C1y C    -0.9345    1.6414
            36  C1y C    -1.9000   -1.2448
            37  C1y C     0.8103   -0.4310
            38  C1y C    -1.4862    1.0759
            39  C1x C    -0.2310    1.4000
            40  C1y C    -1.0586   -1.3345
            41  C1x C    -1.8897   -0.2966
            42  C1y C     0.6517    0.3586
            43  C1x C     0.2517   -1.0207
            44  O2x O    -1.3379    0.2655
            45  O1a O    -2.1897    1.3241
            46  O2x O    -0.0655    0.6000
            47  O2x O    -0.4793   -0.7655
            48  O1a O    -0.8552   -2.1483
            49  O1a O     1.2069    0.9241
BOND        57
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     1   6 1
            6     1   7 1
            7     2   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14    9  15 2
            15   10  16 2
            16   11  17 2
            17   12  18 2
            18   13  19 2
            19   14  20 1
            20   14  21 1
            21   15  22 1
            22   15  23 1
            23   16  24 1
            24   16  25 1
            25   17  26 1
            26   18  27 1
            27   19  28 1
            28   20  29 1
            29   20  30 2
            30   22  31 1
            31   22  32 2
            32   24  33 1
            33   24  34 2
            34   35  29 1 #Down
            35   31  36 1
            36   37  33 1 #Up
            37   35  38 1
            38   35  39 1
            39   36  40 1
            40   36  41 1 #Up
            41   37  42 1
            42   37  43 1
            43   38  44 1
            44   38  45 1 #Down
            45   39  46 1
            46   40  47 1
            47   40  48 1 #Up
            48   42  49 1 #Down
            49    8  11 1
            50    9  12 1
            51   10  13 1
            52   21  26 2
            53   23  27 2
            54   25  28 2
            55   41  44 1
            56   42  46 1
            57   43  47 1


entry: C06231
name: --- - Ectoine
formula: C6H10N2O2
kcf:
ATOM        10
            1   C1y C    26.2963  -26.3257
            2   N2x N    25.0953  -27.0197
            3   C1x C    26.2963  -24.9207
            4   C6a C    27.5032  -27.0197
            5   C2y C    23.8768  -26.3257
            6   C1x C    25.0953  -24.2153
            7   O6a O    27.4975  -28.4247
            8   O6a O    28.7160  -26.3141
            9   N1x N    23.8768  -24.9207
            10  C1a C    22.6582  -27.0137
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1
            10    6   9 1


entry: C06234
name: --- - 4-Methyl-L-glutamate
formula: C6H11NO4
kcf:
ATOM        11
            1   C1c C    -0.1724    0.6448
            2   C6a C     0.2000    1.2931
            3   C1b C     0.2034   -0.0034
            4   C1a C    -0.9207    0.6483
            5   O6a O    -0.1793    1.9448
            6   O6a O     0.9483    1.2931
            7   C1c C    -0.1655   -0.6483
            8   C6a C     0.2069   -1.2931
            9   N1a N    -0.9172   -0.6448
            10  O6a O    -0.1621   -1.9414
            11  O6a O     0.9586   -1.2931
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     7   9 1 #Up
            9     8  10 1
            10    8  11 2


entry: C06235
name: --- - Alkylphosphonate
formula: PH2O4R
kcf:
ATOM        6
            1   P1b P     0.2034    0.1345
            2   O2b O    -0.5103   -0.2793
            3   O1c O     0.9172   -0.2793
            4   O1c O     0.4172   -0.6655
            5   O3b O     0.2034    0.9586
            6   R   R    -1.2276    0.1345
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1


entry: C06238
name: --- - L-Arabinose 1-phosphate
formula: C5H11O8P
kcf:
ATOM        14
            1   P1b P     1.4483    0.7655
            2   O2b O     0.6241    0.7655
            3   O1c O     1.4448   -0.0586
            4   O1c O     2.2724    0.7655
            5   O3b O     1.4448    1.5897
            6   C1y C    -0.0897    0.3552
            7   C1y C    -0.0897   -0.4724
            8   O2x O    -0.8034    0.7655
            9   C1y C    -0.8034   -0.8828
            10  O1a O     0.6241   -0.8828
            11  C1x C    -1.5172    0.3552
            12  C1y C    -1.5172   -0.4724
            13  O1a O    -0.8000   -1.7103
            14  O1a O    -2.2345   -0.8828
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Down
            10    8  11 1
            11    9  12 1
            12    9  13 1 #Up
            13   12  14 1 #Up
            14   11  12 1


entry: C06239
name: --- - alpha-L-Arabinose 1-phosphate
formula: C5H11O8P
kcf:
ATOM        14
            1   P1b P     1.4483    0.7655
            2   O2b O     0.6241    0.7655
            3   O1c O     1.4448   -0.0586
            4   O1c O     2.2724    0.7655
            5   O3b O     1.4448    1.5897
            6   C1y C    -0.0897    0.3552
            7   C1y C    -0.0897   -0.4724
            8   O2x O    -0.8034    0.7655
            9   C1y C    -0.8034   -0.8828
            10  O1a O     0.6241   -0.8828
            11  C1x C    -1.5172    0.3552
            12  C1y C    -1.5172   -0.4724
            13  O1a O    -0.8000   -1.7103
            14  O1a O    -2.2345   -0.8828
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     6   2 1 #Down
            6     6   7 1
            7     6   8 1
            8     7   9 1
            9     7  10 1 #Down
            10    8  11 1
            11    9  12 1
            12    9  13 1 #Up
            13   12  14 1 #Up
            14   11  12 1


entry: C06240
formula: C17H25N3O18P2
name:
--- 
- UDP-N-acetyl-D-mannosaminouronate
- UDP-N-acetyl-2-amino-2-deoxy-D-mannuronate
- UDP-N-acetyl-D-mannosaminuronic acid

kcf:
ATOM        40
            1   C1y C     3.5034   -0.5000
            2   N4y N     4.1276    0.7966
            3   O2x O     2.8448   -0.0241
            4   C1y C     3.2655   -1.2483
            5   C8y C     3.4379    1.2103
            6   C8x C     4.8276    1.2103
            7   C1y C     2.2103   -0.4828
            8   C1y C     2.4690   -1.2483
            9   O1a O     3.7379   -1.8931
            10  N4x N     3.4379    2.0207
            11  O5x O     2.7448    0.8138
            12  C8x C     4.8276    2.0207
            13  C1b C     1.4483   -0.2414
            14  O1a O     2.0035   -1.8931
            15  C8y C     4.1276    2.4172
            16  O2b O     1.2793    0.5379
            17  O5x O     4.1276    3.2138
            18  P1b P     0.4793    0.5379
            19  O2c O    -0.3172    0.5379
            20  O1c O     0.4793   -0.2552
            21  O3b O     0.4793    1.3414
            22  P1b P    -1.1207    0.5379
            23  O2b O    -1.9172    0.5448
            24  O1c O    -1.1207   -0.2552
            25  O3b O    -1.1207    1.3414
            26  C1y C    -2.6069    0.1414
            27  C1y C    -2.6069   -0.6621
            28  O2x O    -3.3069    0.5379
            29  C1y C    -3.3069   -1.0759
            30  N1b N    -1.9172   -1.0655
            31  C1y C    -3.9966    0.1414
            32  C1y C    -3.9966   -0.6621
            33  O1a O    -3.3069   -1.8724
            34  C5a C    -1.9207   -2.2241
            35  C6a C    -4.6966    0.5379
            36  O1a O    -4.6966   -1.0621
            37  C1a C    -2.6138   -2.6241
            38  O5a O    -1.2310   -2.6207
            39  O6a O    -5.4138    0.1310
            40  O6a O    -4.6966    1.3414
BOND        42
            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     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  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 #Down
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   27  30 1 #Up
            30   28  31 1
            31   29  32 1
            32   29  33 1 #Up
            33   30  34 1
            34   31  35 1 #Up
            35   32  36 1 #Down
            36   34  37 1
            37   34  38 2
            38   35  39 1
            39   35  40 2
            40    7   8 1
            41   12  15 1
            42   31  32 1


entry: C06241
name: --- - N-Acetylneuraminate 9-phosphate
formula: C11H20NO12P
kcf:
ATOM        25
            1   C1y C     0.1931   -0.3586
            2   C1y C     0.1931   -1.1897
            3   O2x O     0.9138    0.0517
            4   C1c C    -0.5241    0.0517
            5   C1y C     0.9138   -1.6069
            6   N1b N    -0.5241   -1.6069
            7   C1z C     1.6310   -0.3586
            8   C1c C    -0.5241    0.8828
            9   O1a O    -1.2448   -0.3586
            10  C1x C     1.6310   -1.1897
            11  O1a O     0.9138   -2.4345
            12  C5a C    -0.5241   -2.4310
            13  C6a C     2.2138    0.2310
            14  O1a O     2.4276   -0.5724
            15  C1b C    -1.2414    1.3000
            16  O1a O     0.1931    1.3000
            17  C1a C    -1.2345   -2.8448
            18  O5a O     0.1931   -2.8414
            19  O6a O     3.0172    0.0207
            20  O6a O     1.9931    1.0310
            21  O2b O    -1.2414    2.1276
            22  P1b P    -1.9586    2.5414
            23  O1c O    -1.9586    3.3655
            24  O1c O    -2.7552    2.7552
            25  O3b O    -2.6724    2.1276
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1 #Either
            13    7  14 1
            14    8  15 1
            15    8  16 1 #Up
            16   12  17 1
            17   12  18 2
            18   13  19 1
            19   13  20 2
            20   15  21 1
            21   21  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25    7  10 1


entry: C06244
name: --- - Acetamide
formula: C2H5NO
kcf:
ATOM        4
            1   C5a C    -0.0034    0.0000
            2   C1a C    -0.7172    0.4138
            3   N1a N     0.7138    0.4138
            4   O5a O     0.0034   -0.8276
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 2


entry: C06248
name: --- - D-Ribose 1-diphosphate
formula: C5H12O10P2
kcf:
ATOM        17
            1   C1y C    -0.7138    0.0172
            2   O2b O     0.0724    0.2690
            3   O2x O    -1.3828    0.5034
            4   C1x C    -0.9690   -0.7690
            5   P1b P     0.8966    0.2724
            6   C1y C    -2.0517    0.0172
            7   C1y C    -1.7966   -0.7690
            8   O2c O     1.7207    0.2724
            9   O1c O     0.8931   -0.5517
            10  O3b O     0.8931    1.0966
            11  C1b C    -2.8379    0.2690
            12  O1a O    -2.2793   -1.4379
            13  P1b P     2.5483    0.2724
            14  O1a O    -3.4483   -0.2828
            15  O1c O     2.5414   -0.5517
            16  O1c O     3.3724    0.2724
            17  O3b O     2.5414    1.0966
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1 #Up
            11    7  12 1 #Down
            12    8  13 1
            13   11  14 1
            14   13  15 1
            15   13  16 1
            16   13  17 2
            17    6   7 1


entry: C06250
name: --- - Holo-[carboxylase] - Biotin-carboxyl-carrier protein
formula: C17H27N5O4SR2
kcf:
ATOM        29
            1   C1y C     0.7531   -6.6598
            2   C1y C    -0.6434   -6.6529
            3   C1y C     0.7497   -7.4633
            4   N1x N     0.7531   -5.8426
            5   C1x C    -0.6469   -7.4564
            6   N1x N    -0.6434   -5.8426
            7   S2x S     0.0462   -7.8633
            8   C1b C     1.4393   -7.8633
            9   C5x C     0.0566   -5.4426
            10  C1b C     2.1393   -7.4701
            11  O5x O     0.0428   -4.6322
            12  C1b C     2.8359   -7.8701
            13  C1b C     3.5359   -7.4736
            14  C5a C     4.2255   -7.8736
            15  N1b N     4.9255   -7.4701
            16  O5a O     4.2221   -8.6805
            17  C1b C     5.6186   -7.8633
            18  C1b C     6.3152   -7.4633
            19  C1b C     7.0117   -7.8598
            20  C1b C     7.7014   -7.4564
            21  C1c C     8.3980   -7.8564
            22  C5a C     9.0945   -7.4529
            23  N1b N     8.3945   -8.6633
            24  N1b N     9.7911   -7.8564
            25  O5a O     9.0876   -6.6495
            26  C5a C     9.1072   -9.0789
            27  R   R     9.1036   -9.9039
            28  O5a O     9.8235   -8.6695
            29  R   R    10.5062   -7.4449
BOND        30
            1     2   5 1
            2     2   6 1
            3     3   7 1
            4     3   8 1 #Down
            5     4   9 1
            6     8  10 1
            7     9  11 2
            8    10  12 1
            9    12  13 1
            10   13  14 1
            11   14  15 1
            12   14  16 2
            13   15  17 1
            14   17  18 1
            15   18  19 1
            16   19  20 1
            17   20  21 1
            18   21  22 1
            19   21  23 1 #Up
            20   22  24 1
            21   22  25 2
            22    5   7 1
            23    6   9 1
            24   23  26 1
            25    1   2 1
            26   26  27 1
            27    1   3 1
            28   26  28 2
            29    1   4 1
            30   24  29 1


entry: C06251
name: --- - Lauroyl-KDO2-lipid IV(A)
formula: C96H176N2O38P2
kcf:
ATOM        138
            1   C1y C    -0.6414    0.9621
            2   C1y C    -0.2034    1.2138
            3   C1y C    -1.0759    1.2138
            4   O7a O    -0.6414    0.4586
            5   C1y C    -0.2034    1.7207
            6   N1b N     0.2310    0.9621
            7   C1y C    -1.0759    1.7207
            8   O2b O    -1.5172    0.9621
            9   C7a C    -1.0759    0.2034
            10  O2x O    -0.6414    1.9724
            11  O2a O     0.2310    1.9724
            12  C5a C     0.2310    0.4586
            13  C1b C    -1.5172    1.9724
            14  P1b P    -2.0207    0.9655
            15  C1b C    -1.0724   -0.3000
            16  O7a O    -1.5138    0.4552
            17  C1b C     0.6690    2.2241
            18  C1b C     0.6690    0.2069
            19  O5a O    -0.2000    0.2069
            20  O2a O    -1.5172    2.4759
            21  O1c O    -2.0241    1.4690
            22  O1c O    -2.5276    0.9655
            23  O3b O    -2.0241    0.4586
            24  C1c C    -1.5138   -0.5517
            25  C1y C     1.1103    1.9724
            26  C1c C     0.6724   -0.3000
            27  C1z C    -1.5207    2.9828
            28  C1b C    -1.5138   -1.0586
            29  O1a O    -1.9517   -0.3000
            30  C1y C     1.1103    1.4655
            31  O2x O     1.5448    2.2241
            32  O7a O     1.1103   -0.5552
            33  C1b C     0.2345   -0.5517
            34  C1x C    -1.9586    2.7310
            35  O2x O    -1.5207    3.4897
            36  C6a C    -1.0621    2.8034
            37  C1b C    -1.9483   -1.3103
            38  C1y C     1.5448    1.2138
            39  O1a O     0.6690    1.2138
            40  C1y C     1.9828    1.9724
            41  C7a C     1.1138   -1.0586
            42  C1b C     0.2345   -1.0552
            43  C1y C    -2.3966    2.9828
            44  C1y C    -1.9586    3.7414
            45  O6a O    -1.0379    2.3069
            46  O6a O    -0.6448    3.0690
            47  C1b C    -1.9483   -1.8138
            48  C1y C     1.9828    1.4655
            49  O7a O     1.5448    0.7103
            50  O2b O     2.4172    2.2241
            51  C1b C     0.6759   -1.3103
            52  O7a O     1.5517   -1.3103
            53  C1b C    -0.2034   -1.3103
            54  O2a O    -2.7897    2.7138
            55  C1y C    -2.3966    3.4897
            56  C1c C    -2.0000    4.2586
            57  C1b C    -2.3862   -2.0690
            58  N1b N     2.4172    1.2138
            59  C7a C     1.9862    0.4586
            60  P1b P     2.4172    2.7276
            61  C1b C     0.6759   -1.8172
            62  C1b C    -0.2034   -1.8172
            63  C1z C    -3.2138    2.4586
            64  O1a O    -2.8414    3.7138
            65  C1b C    -1.5828    4.5276
            66  O1a O    -2.4448    4.4828
            67  C1b C    -2.3862   -2.5724
            68  C5a C     2.8586    1.4655
            69  C1b C     1.9862   -0.0483
            70  O7a O     2.4207    0.7103
            71  O1c O     1.9138    2.7310
            72  O1c O     2.4138    3.2345
            73  O3b O     2.9207    2.7276
            74  C1b C     0.2414   -2.0690
            75  C1b C    -0.6414   -2.0655
            76  O2x O    -3.6517    2.6931
            77  C1x C    -3.2034    1.9586
            78  C6a C    -2.7862    2.2103
            79  O1a O    -1.6069    5.0241
            80  C1b C    -2.8207   -2.8241
            81  C1b C     3.2931    1.2138
            82  O5a O     2.8552    1.9724
            83  C1c C     2.4207   -0.3000
            84  C1b C     0.2414   -2.5759
            85  C1b C    -0.6379   -2.5724
            86  C1y C    -4.0793    2.4345
            87  C1y C    -3.6276    1.6931
            88  O6a O    -2.3552    2.4655
            89  O6a O    -2.7793    1.7138
            90  C1b C    -2.8241   -3.3310
            91  C1c C     3.2966    0.7103
            92  C1b C     2.4207   -0.8034
            93  O1a O     2.8586   -0.0448
            94  C1b C    -0.1931   -2.8276
            95  C1b C    -1.0724   -2.8276
            96  C1y C    -4.0690    1.9379
            97  C1c C    -4.5207    2.6759
            98  O1a O    -3.6172    1.1966
            99  C1b C    -3.2586   -3.5828
            100 C1b C     3.7310    0.4586
            101 O1a O     2.8586    0.4586
            102 C1b C     2.8621   -1.0552
            103 C1b C    -0.1931   -3.3345
            104 C1b C    -1.0724   -3.3310
            105 O1a O    -4.5000    1.6759
            106 C1b C    -4.5310    3.1724
            107 O1a O    -4.9448    2.4138
            108 C1b C    -3.2621   -4.0862
            109 C1b C     3.7276   -0.0552
            110 C1b C     2.8621   -1.5621
            111 C1b C    -0.6310   -3.5862
            112 C1b C    -1.5103   -3.5828
            113 O1a O    -4.9690    3.4069
            114 C1b C    -3.6966   -4.3379
            115 C1b C     4.1724   -0.3138
            116 C1b C     3.2966   -1.8172
            117 C1b C    -0.6276   -4.0897
            118 C1b C    -1.5103   -4.0897
            119 C1a C    -3.7000   -4.8448
            120 C1b C     4.1724   -0.8241
            121 C1b C     3.3000   -2.3207
            122 C1b C    -1.0655   -4.3448
            123 C1a C    -1.9448   -4.3414
            124 C1b C     4.6138   -1.0828
            125 C1b C     3.7345   -2.5690
            126 C1b C    -1.0655   -4.8483
            127 C1b C     4.6103   -1.5862
            128 C1b C     3.7345   -3.0724
            129 C1a C    -1.5000   -5.1034
            130 C1b C     5.0483   -1.8414
            131 C1b C     4.1724   -3.3276
            132 C1b C     5.0448   -2.3448
            133 C1b C     4.1690   -3.8310
            134 C1b C     5.4828   -2.6000
            135 C1b C     4.6069   -4.0828
            136 C1b C     5.4793   -3.1034
            137 C1a C     4.6069   -4.5897
            138 C1a C     5.9172   -3.3586
BOND        141
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1 #Up
            13    8  14 1
            14    9  15 1
            15    9  16 2
            16   11  17 1
            17   12  18 1
            18   12  19 2
            19   13  20 1
            20   14  21 1
            21   14  22 1
            22   14  23 2
            23   15  24 1
            24   25  17 1 #Up
            25   18  26 1
            26   20  27 1
            27   24  28 1
            28   24  29 1
            29   25  30 1
            30   25  31 1
            31   26  32 1
            32   26  33 1
            33   27  34 1
            34   27  35 1
            35   27  36 1 #Up
            36   28  37 1
            37   30  38 1
            38   30  39 1 #Down
            39   31  40 1
            40   32  41 1
            41   33  42 1
            42   34  43 1
            43   35  44 1
            44   36  45 1
            45   36  46 2
            46   37  47 1
            47   38  48 1
            48   38  49 1 #Up
            49   40  50 1 #Down
            50   41  51 1
            51   41  52 2
            52   42  53 1
            53   43  54 1 #Up
            54   43  55 1
            55   44  56 1 #Up
            56   47  57 1
            57   48  58 1 #Down
            58   49  59 1
            59   50  60 1
            60   51  61 1
            61   53  62 1
            62   63  54 1 #Down
            63   55  64 1 #Up
            64   56  65 1
            65   56  66 1 #Down
            66   57  67 1
            67   58  68 1
            68   59  69 1
            69   59  70 2
            70   60  71 1
            71   60  72 1
            72   60  73 2
            73   61  74 1
            74   62  75 1
            75   63  76 1
            76   63  77 1
            77   63  78 1 #Up
            78   65  79 1
            79   67  80 1
            80   68  81 1
            81   68  82 2
            82   69  83 1
            83   74  84 1
            84   75  85 1
            85   76  86 1
            86   77  87 1
            87   78  88 1
            88   78  89 2
            89   80  90 1
            90   81  91 1
            91   83  92 1
            92   83  93 1
            93   84  94 1
            94   85  95 1
            95   86  96 1
            96   86  97 1 #Up
            97   87  98 1 #Up
            98   90  99 1
            99   91 100 1
            100  91 101 1
            101  92 102 1
            102  94 103 1
            103  95 104 1
            104  96 105 1 #Up
            105  97 106 1
            106  97 107 1 #Down
            107  99 108 1
            108 100 109 1
            109 102 110 1
            110 103 111 1
            111 104 112 1
            112 106 113 1
            113 108 114 1
            114 109 115 1
            115 110 116 1
            116 111 117 1
            117 112 118 1
            118 114 119 1
            119 115 120 1
            120 116 121 1
            121 117 122 1
            122 118 123 1
            123 120 124 1
            124 121 125 1
            125 122 126 1
            126 124 127 1
            127 125 128 1
            128 126 129 1
            129 127 130 1
            130 128 131 1
            131 130 132 1
            132 131 133 1
            133 132 134 1
            134 133 135 1
            135 134 136 1
            136 135 137 1
            137 136 138 1
            138   7  10 1
            139  40  48 1
            140  44  55 1
            141  87  96 1


entry: C06254
name: --- - Lysophospholipid
formula: C4H7O7PR2
kcf:
ATOM        14
            1   P1b P    10.6345   -9.9842
            2   O2b O     9.8607   -9.9842
            3   O2b O    11.4125   -9.9842
            4   O1c O    10.6310  -10.7581
            5   O3b O    10.6379   -9.2096
            6   C1b C     9.0861   -9.9842
            7   C1c C     9.0757   -8.9089
            8   C1b C     9.0861   -7.8957
            9   O1a O     8.1625   -8.9262
            10  O7a O     9.8607   -7.8957
            11  C7a C    10.6345   -7.8957
            12  O7a O    10.6310   -7.1177
            13  R   R    11.4125   -7.8957
            14  R   R    11.8036  -10.6555
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10   10  11 1
            11   11  12 2
            12   11  13 1
            13    3  14 1


entry: C06255
name: --- - 2-Oxopentanoic acid - 2-Oxovalerate - 2-Oxopentanoate - alpha-Ketovaleric acid
formula: C5H8O3
kcf:
ATOM        8
            1   C5a C    -0.1793   -0.2069
            2   C1b C     0.5345    0.2069
            3   C6a C    -0.8931    0.2069
            4   O5a O    -0.1793   -1.0310
            5   C1b C     1.2517   -0.2069
            6   O6a O    -1.6069   -0.2069
            7   O6a O    -0.8931    1.0310
            8   C1a C     1.9655    0.2069
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1


entry: C06257
name: --- - 1-Deoxy-D-xylulose
formula: C5H10O4
kcf:
ATOM        9
            1   C1y C     0.1276   -0.3690
            2   C1z C     0.3724    0.4034
            3   C1y C    -0.7103   -0.3690
            4   O1a O     0.6103   -1.0414
            5   O2x O    -0.3103    0.8966
            6   C1a C     0.9586    0.9931
            7   O1a O     1.1345    0.1241
            8   C1x C    -0.9759    0.4172
            9   O1a O    -1.1931   -1.0448
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Either
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Down
            9     5   8 1


entry: C06272
formula: C45H79N2O23R
name:
--- 
- Gal-beta1->3GalNAc-beta1->3Gal-beta1->4Glc-beta1->1'Cer
- Ceramidetetrasaccharide (beta1->3)
- Ceramidetetrahexoside (beta 1->3)
- Paragloboside (beta 1->3)

kcf:
ATOM        71
            1   C1y C    15.0154  -18.6956
            2   C1y C    15.0154  -17.2888
            3   C1y C    13.8123  -19.4033
            4   N1b N    16.2188  -19.4033
            5   O2a O    16.2188  -16.5898
            6   O2x O    13.8123  -16.5898
            7   O2a O    13.7946  -20.7924
            8   C1y C    12.5912  -18.6956
            9   C5a C    16.2565  -20.8014
            10  C1y C    16.2365  -15.1830
            11  C1y C    12.5912  -17.2888
            12  C1y C    12.6000  -21.5003
            13  O1a O    11.3791  -19.3855
            14  C1a C    14.9977  -21.4913
            15  O5a O    17.4219  -21.5003
            16  C1y C    17.4486  -14.4751
            17  C1y C    15.0154  -14.4751
            18  C1b C    11.3791  -16.5898
            19  O2x O    11.3791  -20.8014
            20  C1y C    12.6000  -22.9072
            21  C1y C    17.4486  -13.0772
            22  O1a O    18.6607  -15.1830
            23  C1y C    15.0154  -13.0772
            24  O1a O    13.8033  -15.1742
            25  O1a O    11.3702  -15.1920
            26  C1y C    10.1670  -21.5003
            27  C1y C    11.3791  -23.6148
            28  O1a O    13.7946  -23.6148
            29  O2a O    18.6607  -12.3695
            30  O2x O    16.2365  -12.3783
            31  C1b C    13.8033  -12.3783
            32  C1y C    10.1670  -22.9072
            33  C1b C     8.9460  -20.8014
            34  O1a O    11.3702  -25.0127
            35  C1y C    19.8728  -11.6703
            36  O1a O    13.7946  -10.9714
            37  O1a O     8.9460  -23.6061
            38  O1a O     8.9372  -19.4033
            39  C1y C    19.8728  -10.2638
            40  C1y C    21.0939  -12.3783
            41  O2x O    21.0939   -9.5648
            42  C1b C    18.6607   -9.5648
            43  C1y C    22.3060  -11.6703
            44  O1a O    21.0762  -13.7761
            45  C1y C    22.3060  -10.2638
            46  O1a O    18.6520   -8.1667
            47  O1a O    23.5004  -12.3783
            48  O2a O    23.5004   -9.5648
            49  C1b C    24.7125  -10.2548
            50  C1c C    25.8779   -9.5648
            51  C1c C    25.9159   -8.1580
            52  N1b N    27.1370  -10.2548
            53  C2b C    24.7504   -7.4501
            54  O1a O    27.1280   -7.4413
            55  C5a C    28.3491   -9.5558
            56  C2b C    24.7125   -6.0522
            57  O5a O    28.3111   -8.1490
            58  R   R    29.5612  -10.2548
            59  C1b C    25.9246   -5.3533
            60  C1b C    27.1280   -6.0522
            61  C1b C    28.3401   -5.3533
            62  C1b C    29.5522   -6.0522
            63  C1b C    30.7645   -5.3533
            64  C1b C    31.9589   -6.0522
            65  C1b C    33.1710   -5.3533
            66  C1b C    34.3831   -6.0522
            67  C1b C    35.5952   -5.3533
            68  C1b C    36.7986   -6.0522
            69  C1b C    38.0107   -5.3533
            70  C1b C    39.2318   -6.0432
            71  C1a C    40.4349   -5.3443
BOND        74
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1 #Up
            7     3   8 1
            8     4   9 1
            9    10   5 1 #Up
            10    6  11 1
            11   12   7 1 #Up
            12    8  13 1 #Up
            13    9  14 1
            14    9  15 2
            15   10  16 1
            16   10  17 1
            17   11  18 1 #Up
            18   12  19 1
            19   12  20 1
            20   16  21 1
            21   16  22 1 #Down
            22   17  23 1
            23   17  24 1 #Up
            24   18  25 1
            25   19  26 1
            26   20  27 1
            27   20  28 1 #Down
            28   21  29 1 #Up
            29   21  30 1
            30   23  31 1 #Up
            31   26  32 1
            32   26  33 1 #Up
            33   27  34 1 #Up
            34   35  29 1 #Down
            35   31  36 1
            36   32  37 1 #Up
            37   33  38 1
            38   35  39 1
            39   35  40 1
            40   39  41 1
            41   39  42 1 #Up
            42   40  43 1
            43   40  44 1 #Up
            44   41  45 1
            45   42  46 1
            46   43  47 1 #Down
            47   45  48 1 #Up
            48   48  49 1
            49   49  50 1
            50   50  51 1
            51   50  52 1
            52   51  53 1
            53   51  54 1
            54   52  55 1
            55   53  56 2
            56   55  57 2
            57   55  58 1
            58   56  59 1
            59   59  60 1
            60   60  61 1
            61   61  62 1
            62   62  63 1
            63   63  64 1
            64   64  65 1
            65   65  66 1
            66   66  67 1
            67   67  68 1
            68   68  69 1
            69   69  70 1
            70   70  71 1
            71    8  11 1
            72   23  30 1
            73   27  32 1
            74   43  45 1


entry: C06273
formula: C45H79N2O23R
name:
--- 
- Gal-beta1->4GalNAc-beta1->3Gal-beta1->4Glc-beta1->1'Cer
- Ceramidetetrasaccharide (beta 1->4)
- Ceramidetetrahexoside (beta 1->4)
- Paragloboside (beta 1->4)

kcf:
ATOM        71
            1   C1y C    16.2378  -17.9797
            2   C1y C    16.2378  -19.3904
            3   O2a O    17.4387  -17.2743
            4   O2x O    15.0271  -17.2840
            5   C1y C    15.0271  -20.0955
            6   N1b N    17.4387  -20.0955
            7   C1y C    17.4577  -15.8733
            8   C1y C    13.8075  -17.9797
            9   C1y C    13.8075  -19.3904
            10  O1a O    15.0083  -21.4871
            11  C1y C    18.6680  -15.1683
            12  C1y C    16.2378  -15.1683
            13  C1b C    12.5875  -17.2840
            14  O2a O    12.5969  -20.0764
            15  C1y C    18.6680  -13.7576
            16  O1a O    19.8784  -15.8733
            17  C1y C    16.2378  -13.7576
            18  O1a O    15.0177  -15.8639
            19  O1a O    12.5778  -15.8830
            20  C1y C    11.3962  -20.7818
            21  O2a O    19.8784  -13.0525
            22  O2x O    17.4577  -13.0619
            23  C1b C    15.0177  -13.0619
            24  O2x O    10.1855  -20.0861
            25  C1y C    11.3962  -22.1925
            26  C1y C    21.0890  -12.3566
            27  O1a O    15.0083  -11.6609
            28  C1y C     8.9656  -20.7818
            29  C1y C    10.1855  -22.8975
            30  O1a O    12.5969  -22.8975
            31  C1y C    21.0890  -10.9555
            32  C1y C    22.3086  -13.0619
            33  C1y C     8.9656  -22.1925
            34  C1b C     7.7459  -20.0861
            35  O1a O    10.1665  -24.2985
            36  O2x O    22.3086  -10.2597
            37  C1b C    19.8784  -10.2597
            38  C1y C    23.5287  -12.3566
            39  O1a O    22.2993  -14.4723
            40  O1a O     7.7459  -22.8881
            41  O1a O     7.7362  -18.6850
            42  C1y C    23.5287  -10.9555
            43  O1a O    19.8690   -8.8493
            44  O1a O    24.7199  -13.0619
            45  O2a O    24.7199  -10.2503
            46  C1b C    25.9305  -10.9461
            47  C1c C    27.1408  -10.2503
            48  C1c C    27.1408   -8.8396
            49  N1b N    28.3608  -10.9364
            50  C2b C    25.9305   -8.1343
            51  O1a O    28.3511   -8.1250
            52  C5a C    29.5711  -10.2407
            53  C2b C    25.9305   -6.7333
            54  O5a O    29.5808   -8.8396
            55  R   R    30.7814  -10.9364
            56  C1b C    27.1408   -6.0377
            57  C1b C    28.3511   -6.7333
            58  C1b C    29.5617   -6.0377
            59  C1b C    30.7720   -6.7333
            60  C1b C    31.9824   -6.0377
            61  C1b C    33.1929   -6.7333
            62  C1b C    34.4032   -6.0377
            63  C1b C    35.6136   -6.7333
            64  C1b C    36.8242   -6.0377
            65  C1b C    38.0345   -6.7333
            66  C1b C    39.2448   -6.0377
            67  C1b C    40.4555   -6.7239
            68  C1a C    41.6658   -6.0282
            69  C5a C    17.4570  -21.4728
            70  O5a O    16.4767  -22.4532
            71  C1a C    18.7545  -22.0001
BOND        74
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Up
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1
            11    7  12 1
            12    8  13 1 #Up
            13    9  14 1 #Up
            14   11  15 1
            15   11  16 1 #Down
            16   12  17 1
            17   12  18 1 #Up
            18   13  19 1
            19   20  14 1 #Up
            20   15  21 1 #Up
            21   15  22 1
            22   17  23 1 #Up
            23   20  24 1
            24   20  25 1
            25   26  21 1 #Down
            26   23  27 1
            27   24  28 1
            28   25  29 1
            29   25  30 1 #Down
            30   26  31 1
            31   26  32 1
            32   28  33 1
            33   28  34 1 #Up
            34   29  35 1 #Up
            35   31  36 1
            36   31  37 1 #Up
            37   32  38 1
            38   32  39 1 #Up
            39   33  40 1 #Up
            40   34  41 1
            41   36  42 1
            42   37  43 1
            43   38  44 1 #Down
            44   42  45 1 #Up
            45   45  46 1
            46   46  47 1
            47   47  48 1
            48   47  49 1
            49   48  50 1
            50   48  51 1
            51   49  52 1
            52   50  53 2
            53   52  54 2
            54   52  55 1
            55   53  56 1
            56   56  57 1
            57   57  58 1
            58   58  59 1
            59   59  60 1
            60   60  61 1
            61   61  62 1
            62   62  63 1
            63   63  64 1
            64   64  65 1
            65   65  66 1
            66   66  67 1
            67   67  68 1
            68    8   9 1
            69   17  22 1
            70   29  33 1
            71   38  42 1
            72    6  69 1
            73   69  70 2
            74   69  71 1


entry: C06297
name: --- - NeuGc-alpha2->8NeuGc2->3Gal-beta1->4Glc-beta1->1'Cer - NeuGc-alpha2->8NeuGc2->3LacCer
formula: C53H90N3O31R
kcf:
ATOM        88
            1   C1z C    -1.0379   -0.9310
            2   O2x O    -1.0345   -1.4414
            3   O2a O    -1.3552   -0.2345
            4   C1x C    -0.5966   -0.6759
            5   C6a C    -1.5483   -0.9310
            6   C1y C    -0.5931   -1.6965
            7   C1y C    -1.3517    0.2345
            8   C1y C    -0.1517   -0.9276
            9   O6a O    -1.8103   -0.4897
            10  O6a O    -1.8035   -1.3724
            11  C1y C    -0.1517   -1.4379
            12  C1c C    -0.6000   -2.2034
            13  C1y C    -0.9034    0.4931
            14  C1y C    -1.7966    0.4931
            15  O1a O     0.2862   -0.6655
            16  N1b N     0.2897   -1.6862
            17  C1c C    -1.0414   -2.4586
            18  O1a O    -0.1586   -2.4552
            19  C1y C    -0.9034    1.0069
            20  O1a O    -0.4655    0.2345
            21  C1y C    -1.7966    1.0069
            22  O1a O    -2.2414    0.2379
            23  C5a C     0.7310   -1.4276
            24  O2a O    -1.4862   -2.2069
            25  C1b C    -1.0414   -2.9690
            26  O2a O    -0.4655    1.2655
            27  O2x O    -1.3517    1.2621
            28  C1b C    -2.2414    1.2621
            29  C1b C     0.7241   -0.9172
            30  O5a O     1.1724   -1.6793
            31  C1z C    -2.4759   -2.8345
            32  O1a O    -1.4862   -3.2241
            33  C1y C    -0.0207    1.5207
            34  O1a O    -2.2448    1.7759
            35  O1a O     1.1724   -0.6517
            36  O2x O    -2.9862   -2.8310
            37  C1x C    -2.2241   -3.2793
            38  C6a C    -2.4724   -2.3207
            39  C1y C    -0.0207    2.0345
            40  C1y C     0.4241    1.2621
            41  C1y C    -3.2448   -3.2724
            42  C1y C    -2.4793   -3.7207
            43  O6a O    -2.0310   -2.0655
            44  O6a O    -2.9138   -2.0621
            45  O2x O     0.4241    2.2897
            46  C1b C    -0.4655    2.2897
            47  C1y C     0.8724    1.5207
            48  O1a O     0.4172    0.7483
            49  C1y C    -2.9897   -3.7172
            50  C1c C    -3.7552   -3.2655
            51  O1a O    -2.2207   -4.1586
            52  C1y C     0.8724    2.0345
            53  O1a O    -0.4690    2.8069
            54  O1a O     1.3103    1.2621
            55  N1b N    -3.2448   -4.1552
            56  C1c C    -4.0069   -2.8207
            57  O1a O    -4.0103   -3.7069
            58  O2a O     1.3103    2.2931
            59  C5a C    -2.9897   -4.6000
            60  C1b C    -4.5172   -2.8138
            61  O1a O    -3.7483   -2.3793
            62  C1b C     1.7517    2.0379
            63  C1b C    -2.4793   -4.6000
            64  O5a O    -3.2448   -5.0379
            65  O1a O    -4.7690   -2.3724
            66  C1c C     2.1966    2.2931
            67  O1a O    -2.2207   -5.0448
            68  C1c C     2.1931    2.8103
            69  N1b N     2.6379    2.0414
            70  C2b C     1.7483    3.0690
            71  O1a O     2.6345    3.0690
            72  C5a C     3.0828    2.2966
            73  C2b C     1.7517    3.5828
            74  O5a O     3.0862    2.8138
            75  R   R     3.5276    2.0414
            76  C1b C     2.1966    3.8379
            77  C1b C     2.6345    3.5828
            78  C1b C     3.0793    3.8379
            79  C1b C     3.5241    3.5828
            80  C1b C     3.9655    3.8379
            81  C1b C     4.4069    3.5828
            82  C1b C     4.8517    3.8379
            83  C1b C     5.2897    3.5828
            84  C1b C     5.7345    3.8379
            85  C1b C     6.1759    3.5828
            86  C1b C     6.6207    3.8379
            87  C1b C     7.0690    3.5828
            88  C1a C     7.5069    3.8414
BOND        91
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     7   3 1 #Up
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    7  14 1
            14    8  15 1 #Down
            15   11  16 1 #Up
            16   12  17 1
            17   12  18 1 #Down
            18   13  19 1
            19   13  20 1 #Down
            20   14  21 1
            21   14  22 1 #Up
            22   16  23 1
            23   17  24 1 #Up
            24   17  25 1
            25   19  26 1 #Up
            26   19  27 1
            27   21  28 1 #Up
            28   23  29 1
            29   23  30 2
            30   31  24 1 #Up
            31   25  32 1
            32   33  26 1 #Up
            33   28  34 1
            34   29  35 1
            35   31  36 1
            36   31  37 1
            37   31  38 1 #Down
            38   33  39 1
            39   33  40 1
            40   36  41 1
            41   37  42 1
            42   38  43 1
            43   38  44 2
            44   39  45 1
            45   39  46 1 #Up
            46   40  47 1
            47   40  48 1 #Up
            48   41  49 1
            49   41  50 1 #Down
            50   42  51 1 #Down
            51   45  52 1
            52   46  53 1
            53   47  54 1 #Down
            54   49  55 1 #Up
            55   50  56 1
            56   50  57 1 #Down
            57   52  58 1 #Up
            58   55  59 1
            59   56  60 1
            60   56  61 1 #Up
            61   58  62 1
            62   59  63 1
            63   59  64 2
            64   60  65 1
            65   62  66 1
            66   63  67 1
            67   66  68 1
            68   66  69 1
            69   68  70 1
            70   68  71 1
            71   69  72 1
            72   70  73 2
            73   72  74 2
            74   72  75 1
            75   73  76 1
            76   76  77 1
            77   77  78 1
            78   78  79 1
            79   79  80 1
            80   80  81 1
            81   81  82 1
            82   82  83 1
            83   83  84 1
            84   84  85 1
            85   85  86 1
            86   86  87 1
            87   87  88 1
            88    8  11 1
            89   21  27 1
            90   42  49 1
            91   47  52 1


entry: C06299
formula: C64H107N4O37R
name:
--- 
- NeuAc-alpha2->8NeuAc-alpha2->8NeuAc2->3LacCer
- NeuAc-alpha2->8NeuAc-alpha2->8NeuAc2->3Gal-beta1->4Glc-beta1->1'Cer

kcf:
ATOM        106
            1   C1z C    -0.1241   -0.7241
            2   O2x O    -0.1207   -1.1724
            3   O2a O    -0.4034   -0.1172
            4   C1x C     0.2586   -0.5000
            5   C6a C    -0.5724   -0.7241
            6   C1y C     0.2655   -1.3931
            7   C1y C    -0.4000    0.2966
            8   C1y C     0.6483   -0.7207
            9   O6a O    -0.8000   -0.3414
            10  O6a O    -0.7931   -1.1103
            11  C1y C     0.6517   -1.1690
            12  C1c C     0.2586   -1.8379
            13  C1y C    -0.0069    0.5207
            14  C1y C    -0.7897    0.5207
            15  O1a O     1.0345   -0.4931
            16  N1b N     1.0345   -1.3862
            17  C1c C    -0.1276   -2.0586
            18  O1a O     0.6448   -2.0552
            19  C1y C    -0.0069    0.9690
            20  O1a O     0.3759    0.2966
            21  C1y C    -0.7897    0.9690
            22  O1a O    -1.1759    0.2966
            23  C5a C     1.4207   -1.1586
            24  O2a O    -0.5172   -1.8379
            25  C1b C    -0.1276   -2.5069
            26  O2a O     0.3759    1.1966
            27  O2x O    -0.4000    1.1931
            28  C1b C    -1.1759    1.1931
            29  C1a C     1.4172   -0.7138
            30  O5a O     1.8103   -1.3759
            31  C1z C    -1.3828   -2.3862
            32  O1a O    -0.5172   -2.7276
            33  C1y C     0.7655    1.4172
            34  O1a O    -1.1793    1.6414
            35  O2x O    -1.8276   -2.3862
            36  C1x C    -1.1586   -2.7759
            37  C6a C    -1.3793   -1.9379
            38  C1y C     0.7655    1.8690
            39  C1y C     1.1552    1.1931
            40  C1y C    -2.0517   -2.7724
            41  C1y C    -1.3862   -3.1621
            42  O6a O    -0.9931   -1.7138
            43  O6a O    -1.7621   -1.7138
            44  O2x O     1.1552    2.0897
            45  C1b C     0.3759    2.0897
            46  C1y C     1.5448    1.4172
            47  O1a O     1.1483    0.7448
            48  C1y C    -1.8310   -3.1621
            49  C1c C    -2.5000   -2.7655
            50  O1a O    -1.1586   -3.5448
            51  C1y C     1.5448    1.8690
            52  O1a O     0.3724    2.5414
            53  O1a O     1.9276    1.1931
            54  N1b N    -2.0517   -3.5414
            55  C1c C    -2.7207   -2.3759
            56  O1a O    -2.7241   -3.1517
            57  O2a O     1.9276    2.0931
            58  C5a C    -1.8276   -3.9310
            59  O2a O    -2.4931   -1.9897
            60  C1b C    -3.1655   -2.3690
            61  C1b C     2.3138    1.8690
            62  C1a C    -1.3828   -3.9310
            63  O5a O    -2.0517   -4.3138
            64  C1z C    -3.0035   -1.2138
            65  O1a O    -3.3828   -1.9828
            66  C1c C     2.7000    2.0931
            67  O2x O    -3.0000   -0.7655
            68  C1x C    -3.3897   -1.4345
            69  C6a C    -2.5552   -1.2138
            70  C1c C     2.7000    2.5448
            71  N1b N     3.0897    1.8724
            72  C1y C    -3.3897   -0.5414
            73  C1y C    -3.7759   -1.2103
            74  O6a O    -2.3276   -1.6000
            75  O6a O    -2.3276   -0.8310
            76  C2b C     2.3103    2.7724
            77  O1a O     3.0862    2.7724
            78  C5a C     3.4759    2.0966
            79  C1y C    -3.7759   -0.7655
            80  C1c C    -3.3828   -0.0966
            81  O1a O    -4.1621   -1.4379
            82  C2b C     2.3138    3.2207
            83  O5a O     3.4793    2.5483
            84  R   R     3.8655    1.8724
            85  N1b N    -4.1586   -0.5414
            86  C1c C    -2.9966    0.1241
            87  O1a O    -3.7690    0.1241
            88  C1b C     2.7000    3.4414
            89  C5a C    -4.5448   -0.7690
            90  C1b C    -2.9897    0.5690
            91  O1a O    -2.6103   -0.1000
            92  C1b C     3.0862    3.2207
            93  C1a C    -4.5448   -1.2172
            94  O5a O    -4.9310   -0.5448
            95  O1a O    -2.6034    0.7897
            96  C1b C     3.4759    3.4414
            97  C1b C     3.8621    3.2207
            98  C1b C     4.2483    3.4414
            99  C1b C     4.6345    3.2207
            100 C1b C     5.0207    3.4414
            101 C1b C     5.4069    3.2207
            102 C1b C     5.7966    3.4414
            103 C1b C     6.1828    3.2207
            104 C1b C     6.5690    3.4414
            105 C1b C     6.9586    3.2207
            106 C1a C     7.3448    3.4448
BOND        110
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     7   3 1 #Up
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    7  14 1
            14    8  15 1 #Down
            15   11  16 1 #Up
            16   12  17 1
            17   12  18 1 #Down
            18   13  19 1
            19   13  20 1 #Down
            20   14  21 1
            21   14  22 1 #Up
            22   16  23 1
            23   17  24 1 #Up
            24   17  25 1
            25   19  26 1 #Up
            26   19  27 1
            27   21  28 1 #Up
            28   23  29 1
            29   23  30 2
            30   31  24 1 #Up
            31   25  32 1
            32   33  26 1 #Up
            33   28  34 1
            34   31  35 1
            35   31  36 1
            36   31  37 1 #Down
            37   33  38 1
            38   33  39 1
            39   35  40 1
            40   36  41 1
            41   37  42 1
            42   37  43 2
            43   38  44 1
            44   38  45 1 #Up
            45   39  46 1
            46   39  47 1 #Up
            47   40  48 1
            48   40  49 1 #Down
            49   41  50 1 #Down
            50   44  51 1
            51   45  52 1
            52   46  53 1 #Down
            53   48  54 1 #Up
            54   49  55 1
            55   49  56 1 #Down
            56   51  57 1 #Up
            57   54  58 1
            58   55  59 1 #Up
            59   55  60 1
            60   57  61 1
            61   58  62 1
            62   58  63 2
            63   64  59 1 #Up
            64   60  65 1
            65   61  66 1
            66   64  67 1
            67   64  68 1
            68   64  69 1 #Down
            69   66  70 1
            70   66  71 1
            71   67  72 1
            72   68  73 1
            73   69  74 1
            74   69  75 2
            75   70  76 1
            76   70  77 1
            77   71  78 1
            78   72  79 1
            79   72  80 1 #Down
            80   73  81 1 #Down
            81   76  82 2
            82   78  83 2
            83   78  84 1
            84   79  85 1 #Up
            85   80  86 1
            86   80  87 1 #Down
            87   82  88 1
            88   85  89 1
            89   86  90 1
            90   86  91 1 #Up
            91   88  92 1
            92   89  93 1
            93   89  94 2
            94   90  95 1
            95   92  96 1
            96   96  97 1
            97   97  98 1
            98   98  99 1
            99   99 100 1
            100 100 101 1
            101 101 102 1
            102 102 103 1
            103 103 104 1
            104 104 105 1
            105 105 106 1
            106   8  11 1
            107  21  27 1
            108  41  48 1
            109  46  51 1
            110  73  79 1


entry: C06300
formula: C64H107N4O40R
name:
--- 
- NeuGc-alpha2->8NeuGc-alpha2->8NeuGc2->3LacCer
- NeuGc-alpha2->8NeuGc-alpha2->8NeuGc2->3Gal-beta1->4Glc-beta1->1'Cer

kcf:
ATOM        109
            1   C1z C    -0.0828   -0.6690
            2   O2x O    -0.0828   -1.1138
            3   O2a O    -0.3621   -0.0586
            4   C1x C     0.3000   -0.4414
            5   C6a C    -0.5310   -0.6690
            6   C1y C     0.3034   -1.3345
            7   C1y C    -0.3586    0.3517
            8   C1y C     0.6897   -0.6621
            9   O6a O    -0.7586   -0.2828
            10  O6a O    -0.7552   -1.0517
            11  C1y C     0.6897   -1.1103
            12  C1c C     0.2966   -1.7793
            13  C1y C     0.0310    0.5793
            14  C1y C    -0.7483    0.5793
            15  O1a O     1.0724   -0.4345
            16  N1b N     1.0724   -1.3276
            17  C1c C    -0.0897   -2.0000
            18  O1a O     0.6828   -1.9966
            19  C1y C     0.0310    1.0276
            20  O1a O     0.4138    0.3517
            21  C1y C    -0.7483    1.0276
            22  O1a O    -1.1379    0.3552
            23  C5a C     1.4586   -1.1000
            24  O2a O    -0.4759   -1.7793
            25  C1b C    -0.0897   -2.4448
            26  O2a O     0.4138    1.2517
            27  O2x O    -0.3586    1.2483
            28  C1b C    -1.1379    1.2483
            29  C1b C     1.4552   -0.6552
            30  O5a O     1.8483   -1.3172
            31  C1z C    -1.3414   -2.3276
            32  O1a O    -0.4759   -2.6690
            33  C1y C     0.8034    1.4759
            34  O1a O    -1.1379    1.6965
            35  O1a O     1.8448   -0.4241
            36  O2x O    -1.7862   -2.3241
            37  C1x C    -1.1207   -2.7172
            38  C6a C    -1.3379   -1.8793
            39  C1y C     0.8034    1.9241
            40  C1y C     1.1931    1.2483
            41  C1y C    -2.0103   -2.7138
            42  C1y C    -1.3448   -3.1034
            43  O6a O    -0.9517   -1.6552
            44  O6a O    -1.7207   -1.6552
            45  O2x O     1.1931    2.1448
            46  C1b C     0.4138    2.1448
            47  C1y C     1.5828    1.4759
            48  O1a O     1.1862    0.8000
            49  C1y C    -1.7897   -3.1000
            50  C1c C    -2.4586   -2.7069
            51  O1a O    -1.1207   -3.4862
            52  C1y C     1.5828    1.9241
            53  O1a O     0.4103    2.5966
            54  O1a O     1.9655    1.2483
            55  N1b N    -2.0103   -3.4828
            56  C1c C    -2.6759   -2.3172
            57  O1a O    -2.6793   -3.0897
            58  O2a O     1.9655    2.1483
            59  C5a C    -1.7897   -3.8690
            60  O2a O    -2.4517   -1.9310
            61  C1b C    -3.1241   -2.3103
            62  C1b C     2.3517    1.9241
            63  C1b C    -1.3448   -3.8690
            64  O5a O    -2.0103   -4.2517
            65  C1z C    -2.9586   -1.1552
            66  O1a O    -3.3414   -1.9241
            67  C1c C     2.7379    2.1483
            68  O1a O    -1.1172   -4.2586
            69  O2x O    -2.9586   -0.7069
            70  C1x C    -3.3483   -1.3759
            71  C6a C    -2.5138   -1.1552
            72  C1c C     2.7345    2.6000
            73  N1b N     3.1276    1.9276
            74  C1y C    -3.3483   -0.4828
            75  C1y C    -3.7310   -1.1517
            76  O6a O    -2.2862   -1.5414
            77  O6a O    -2.2862   -0.7724
            78  C2b C     2.3483    2.8241
            79  O1a O     3.1241    2.8276
            80  C5a C     3.5138    2.1517
            81  C1y C    -3.7310   -0.7069
            82  C1c C    -3.3414   -0.0379
            83  O1a O    -4.1172   -1.3793
            84  C2b C     2.3517    3.2724
            85  O5a O     3.5172    2.6034
            86  R   R     3.9000    1.9276
            87  N1b N    -4.1172   -0.4862
            88  C1c C    -2.9517    0.1828
            89  O1a O    -3.7241    0.1828
            90  C1b C     2.7379    3.4966
            91  C5a C    -4.5034   -0.7103
            92  C1b C    -2.9483    0.6276
            93  O1a O    -2.5690   -0.0414
            94  C1b C     3.1241    3.2724
            95  C1b C    -4.5000   -1.1586
            96  O5a O    -4.8862   -0.4897
            97  O1a O    -2.5621    0.8483
            98  C1b C     3.5103    3.4966
            99  O1a O    -4.8966   -1.3828
            100 C1b C     3.9000    3.2724
            101 C1b C     4.2828    3.4966
            102 C1b C     4.6690    3.2724
            103 C1b C     5.0586    3.4966
            104 C1b C     5.4414    3.2724
            105 C1b C     5.8310    3.4966
            106 C1b C     6.2138    3.2724
            107 C1b C     6.6035    3.4966
            108 C1b C     6.9931    3.2759
            109 C1a C     7.3793    3.5000
BOND        113
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     7   3 1 #Up
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    7  14 1
            14    8  15 1 #Down
            15   11  16 1 #Up
            16   12  17 1
            17   12  18 1 #Down
            18   13  19 1
            19   13  20 1 #Down
            20   14  21 1
            21   14  22 1 #Up
            22   16  23 1
            23   17  24 1 #Up
            24   17  25 1
            25   19  26 1 #Up
            26   19  27 1
            27   21  28 1 #Up
            28   23  29 1
            29   23  30 2
            30   31  24 1 #Up
            31   25  32 1
            32   33  26 1 #Up
            33   28  34 1
            34   29  35 1
            35   31  36 1
            36   31  37 1
            37   31  38 1 #Down
            38   33  39 1
            39   33  40 1
            40   36  41 1
            41   37  42 1
            42   38  43 1
            43   38  44 2
            44   39  45 1
            45   39  46 1 #Up
            46   40  47 1
            47   40  48 1 #Up
            48   41  49 1
            49   41  50 1 #Down
            50   42  51 1 #Down
            51   45  52 1
            52   46  53 1
            53   47  54 1 #Down
            54   49  55 1 #Up
            55   50  56 1
            56   50  57 1 #Down
            57   52  58 1 #Up
            58   55  59 1
            59   56  60 1 #Up
            60   56  61 1
            61   58  62 1
            62   59  63 1
            63   59  64 2
            64   65  60 1 #Up
            65   61  66 1
            66   62  67 1
            67   63  68 1
            68   65  69 1
            69   65  70 1
            70   65  71 1 #Down
            71   67  72 1
            72   67  73 1
            73   69  74 1
            74   70  75 1
            75   71  76 1
            76   71  77 2
            77   72  78 1
            78   72  79 1
            79   73  80 1
            80   74  81 1
            81   74  82 1 #Down
            82   75  83 1 #Down
            83   78  84 2
            84   80  85 2
            85   80  86 1
            86   81  87 1 #Up
            87   82  88 1
            88   82  89 1 #Down
            89   84  90 1
            90   87  91 1
            91   88  92 1
            92   88  93 1 #Up
            93   90  94 1
            94   91  95 1
            95   91  96 2
            96   92  97 1
            97   94  98 1
            98   95  99 1
            99   98 100 1
            100 100 101 1
            101 101 102 1
            102 102 103 1
            103 103 104 1
            104 104 105 1
            105 105 106 1
            106 106 107 1
            107 107 108 1
            108 108 109 1
            109   8  11 1
            110  21  27 1
            111  42  49 1
            112  47  52 1
            113  75  81 1


entry: C06302
formula: C61H103N4O36R
name:
--- 
- GalNAc-beta1->4(NeuGc-alpha2->8NeuGc2->3)LacCer
- GalNAc-beta1->4(NeuGc-alpha2->8NeuGc2->3)Gal-beta1->4Glc-beta1- >1'Cer

kcf:
ATOM        102
            1   C1z C    -0.5724   -0.9207
            2   O2a O    -0.8931   -0.2241
            3   O2x O    -0.5724   -1.4310
            4   C1x C    -0.1345   -0.6621
            5   C6a C    -1.0862   -0.9207
            6   C1y C    -0.8862    0.2448
            7   C1y C    -0.1276   -1.6862
            8   C1y C     0.3103   -0.9172
            9   O6a O    -1.3448   -0.4793
            10  O6a O    -1.3414   -1.3621
            11  C1y C    -1.3345    0.5034
            12  C1y C    -0.4414    0.5034
            13  C1y C     0.3138   -1.4276
            14  C1c C    -0.1379   -2.1931
            15  O1a O     0.7517   -0.6552
            16  C1y C    -1.3345    1.0172
            17  O2a O    -1.7793    0.2517
            18  C1y C    -0.4414    1.0172
            19  O1a O    -0.0034    0.2448
            20  N1b N     0.7517   -1.6759
            21  C1c C    -0.5793   -2.4483
            22  O1a O     0.3069   -2.4448
            23  O2x O    -0.8862    1.2724
            24  C1b C    -1.7793    1.2724
            25  C1y C    -2.3000    0.2379
            26  O2a O    -0.0034    1.2759
            27  C5a C     1.1931   -1.4172
            28  O2a O    -1.0241   -2.1966
            29  C1b C    -0.5793   -2.9586
            30  O1a O    -1.7828    1.7862
            31  C1y C    -2.5552   -0.2241
            32  O2x O    -2.5724    0.6828
            33  C1y C     0.4448    1.5310
            34  C1b C     1.1897   -0.9069
            35  O5a O     1.6379   -1.6690
            36  C1z C    -2.0138   -2.8241
            37  O1a O    -1.0241   -3.2138
            38  C1y C    -3.0793   -0.2379
            39  N1b N    -2.2862   -0.6724
            40  C1y C    -3.0966    0.6759
            41  C1y C     0.4448    2.0448
            42  C1y C     0.8897    1.2724
            43  O1a O     1.6379   -0.6414
            44  O2x O    -2.5241   -2.8207
            45  C1x C    -1.7586   -3.2690
            46  C6a C    -2.0069   -2.3103
            47  C1y C    -3.3517    0.2138
            48  O1a O    -3.3345   -0.6931
            49  C5a C    -2.5448   -1.1310
            50  C1b C    -3.3690    1.1241
            51  O2x O     0.8897    2.3000
            52  C1b C    -0.0034    2.3000
            53  C1y C     1.3345    1.5310
            54  O1a O     0.8828    0.7586
            55  C1y C    -2.7793   -3.2621
            56  C1y C    -2.0172   -3.7103
            57  O6a O    -1.5690   -2.0552
            58  O6a O    -2.4483   -2.0517
            59  O1a O    -3.8724    0.2069
            60  C1a C    -2.2724   -1.5793
            61  O5a O    -3.0655   -1.1379
            62  O1a O    -3.1207    1.5862
            63  C1y C     1.3345    2.0448
            64  O1a O    -0.0069    2.8172
            65  O1a O     1.7724    1.2724
            66  C1y C    -2.5276   -3.7069
            67  C1c C    -3.2931   -3.2552
            68  O1a O    -1.7586   -4.1483
            69  O2a O     1.7724    2.3034
            70  N1b N    -2.7793   -4.1448
            71  C1c C    -3.5414   -2.8103
            72  O1a O    -3.5483   -3.6966
            73  C1b C     2.2138    2.0483
            74  C5a C    -2.5241   -4.5897
            75  C1b C    -4.0517   -2.8034
            76  O1a O    -3.2862   -2.3690
            77  C1c C     2.6586    2.3034
            78  C1b C    -2.0138   -4.5862
            79  O5a O    -2.7793   -5.0276
            80  O1a O    -4.3035   -2.3586
            81  C1c C     2.6552    2.8207
            82  N1b N     3.1034    2.0517
            83  O1a O    -1.7586   -5.0345
            84  C2b C     2.2103    3.0793
            85  O1a O     3.1000    3.0828
            86  C5a C     3.5483    2.3069
            87  C2b C     2.2138    3.5931
            88  O5a O     3.5483    2.8241
            89  R   R     3.9897    2.0517
            90  C1b C     2.6586    3.8483
            91  C1b C     3.1000    3.5931
            92  C1b C     3.5448    3.8483
            93  C1b C     3.9862    3.5931
            94  C1b C     4.4276    3.8483
            95  C1b C     4.8690    3.5931
            96  C1b C     5.3138    3.8483
            97  C1b C     5.7552    3.5931
            98  C1b C     6.2000    3.8483
            99  C1b C     6.6414    3.5931
            100 C1b C     7.0828    3.8483
            101 C1b C     7.5310    3.5966
            102 C1a C     7.9724    3.8517
BOND        106
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     6   2 1 #Up
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 2
            10    6  11 1
            11    6  12 1
            12    7  13 1
            13    7  14 1 #Down
            14    8  15 1 #Down
            15   11  16 1
            16   11  17 1 #Up
            17   12  18 1
            18   12  19 1 #Down
            19   13  20 1 #Up
            20   14  21 1
            21   14  22 1 #Down
            22   16  23 1
            23   16  24 1 #Up
            24   25  17 1 #Up
            25   18  26 1 #Up
            26   20  27 1
            27   21  28 1 #Up
            28   21  29 1
            29   24  30 1
            30   25  31 1
            31   25  32 1
            32   33  26 1 #Up
            33   27  34 1
            34   27  35 2
            35   36  28 1 #Up
            36   29  37 1
            37   31  38 1
            38   31  39 1 #Down
            39   32  40 1
            40   33  41 1
            41   33  42 1
            42   34  43 1
            43   36  44 1
            44   36  45 1
            45   36  46 1 #Down
            46   38  47 1
            47   38  48 1 #Up
            48   39  49 1
            49   40  50 1 #Up
            50   41  51 1
            51   41  52 1 #Up
            52   42  53 1
            53   42  54 1 #Up
            54   44  55 1
            55   45  56 1
            56   46  57 1
            57   46  58 2
            58   47  59 1 #Up
            59   49  60 1
            60   49  61 2
            61   50  62 1
            62   51  63 1
            63   52  64 1
            64   53  65 1 #Down
            65   55  66 1
            66   55  67 1 #Down
            67   56  68 1 #Down
            68   63  69 1 #Up
            69   66  70 1 #Up
            70   67  71 1
            71   67  72 1 #Down
            72   69  73 1
            73   70  74 1
            74   71  75 1
            75   71  76 1 #Up
            76   73  77 1
            77   74  78 1
            78   74  79 2
            79   75  80 1
            80   77  81 1
            81   77  82 1
            82   78  83 1
            83   81  84 1
            84   81  85 1
            85   82  86 1
            86   84  87 2
            87   86  88 2
            88   86  89 1
            89   87  90 1
            90   90  91 1
            91   91  92 1
            92   92  93 1
            93   93  94 1
            94   94  95 1
            95   95  96 1
            96   96  97 1
            97   97  98 1
            98   98  99 1
            99   99 100 1
            100 100 101 1
            101 101 102 1
            102   8  13 1
            103  18  23 1
            104  40  47 1
            105  53  63 1
            106  56  66 1


entry: C06304
name: --- - (+)-Comphene - (+)-Camphene
formula: C10H16
kcf:
ATOM        10
            1   C1y C    23.5981  -20.3017
            2   C1z C    24.8346  -19.6994
            3   C1x C    23.2265  -18.9370
            4   C1x C    22.3807  -19.6994
            5   C2y C    24.8346  -18.2836
            6   C1a C    25.8212  -20.8261
            7   C1a C    26.1736  -19.6446
            8   C1y C    23.6109  -17.5788
            9   C1x C    22.3807  -18.2836
            10  C2a C    26.0391  -17.5788
BOND        11
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     8   3 1 #Up
            8     4   9 1
            9     5  10 2
            10    5   8 1
            11    8   9 1


entry: C06305
name: --- - (-)-Comphene
formula: C10H16
kcf:
ATOM        10
            1   C1y C    24.9697  -20.3021
            2   C1z C    23.7522  -19.6995
            3   C1x C    24.5980  -18.9370
            4   C1x C    26.2068  -19.6995
            5   C2y C    23.7522  -18.2833
            6   C1a C    22.7651  -20.7501
            7   C1a C    22.4062  -19.7021
            8   C1y C    24.9826  -17.5784
            9   C1x C    26.2068  -18.2833
            10  C2a C    22.5473  -17.5847
BOND        11
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     8   3 1 #Up
            8     4   9 1
            9     5  10 2
            10    5   8 1
            11    8   9 1


entry: C06306
name: --- - (+)-alpha-Pinene - (1R,5R)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene
formula: C10H16
kcf:
ATOM        10
            1   C1y C     0.3966    0.3552
            2   C1z C     0.3966   -0.4000
            3   C1x C    -0.2655   -0.0207
            4   C2y C    -0.2586    0.7345
            5   C1y C    -0.2586   -0.7759
            6   C1a C     1.1483   -0.4000
            7   C1a C     0.9241   -0.9345
            8   C2x C    -0.9069    0.3552
            9   C1a C    -0.2655    1.4862
            10  C1x C    -0.9069   -0.4000
BOND        11
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    5   3 1 #Up
            11    8  10 1


entry: C06307
name: --- - (-)-beta-Pinene - (1S,5S)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane
formula: C10H16
kcf:
ATOM        10
            1   C1y C    -0.3931    0.3724
            2   C1z C    -0.3931   -0.3828
            3   C1x C     0.2517   -0.0034
            4   C2y C     0.2552    0.7517
            5   C1y C     0.2552   -0.7552
            6   C1a C    -0.9276   -0.9103
            7   C1a C    -1.1172   -0.5724
            8   C1x C     0.9103    0.3724
            9   C2a C     0.2483    1.5069
            10  C1x C     0.9103   -0.3828
BOND        11
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5   3 1 #Up
            11    8  10 1


entry: C06308
name: --- - (-)-alpha-Pinene - (1S,5S)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene
formula: C10H16
kcf:
ATOM        10
            1   C1y C    -0.3931    0.3724
            2   C1z C    -0.3931   -0.3828
            3   C1x C     0.2517   -0.0034
            4   C2y C     0.2552    0.7517
            5   C1y C     0.2552   -0.7552
            6   C1a C    -0.9276   -0.9103
            7   C1a C    -1.1172   -0.5724
            8   C2x C     0.9103    0.3724
            9   C1a C     0.2483    1.5069
            10  C1x C     0.9103   -0.3828
BOND        11
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     4   8 2
            8     4   9 1
            9     5  10 1
            10    5   3 1 #Up
            11    8  10 1


entry: C06309
name: --- - Diplopterol - 22-Hopanol - Hopan-22-ol
formula: C30H52O
kcf:
ATOM        31
            1   C1y C     8.6246   -6.0984
            2   C1z C     9.3292   -6.5117
            3   C1z C     7.9207   -6.5083
            4   C1x C     8.6357   -5.2820
            5   C1z C    10.0365   -6.1053
            6   C1x C     9.3292   -7.3275
            7   C1a C     9.3147   -5.6919
            8   C1y C     7.9172   -7.3206
            9   C1x C     7.2057   -6.0908
            10  C1a C     7.9138   -5.6885
            11  C1x C     9.3395   -4.8790
            12  C1y C    10.0400   -5.2924
            13  C1x C    10.7376   -6.5152
            14  C1a C    10.0331   -6.9217
            15  C1x C     8.6177   -7.7305
            16  C1z C     7.2057   -7.7305
            17  C1x C     6.5053   -6.5083
            18  C1z C    10.7514   -4.8928
            19  C1x C    11.4380   -6.1156
            20  C1x C     6.5053   -7.3206
            21  C1a C     6.9960   -8.5116
            22  C1a C     7.4163   -8.5116
            23  C1y C    11.4415   -5.3027
            24  C1x C    10.7583   -4.0875
            25  C1a C    10.7445   -5.7092
            26  C1y C    12.1419   -4.9031
            27  C1x C    12.1488   -4.1013
            28  C1d C    12.3525   -5.6885
            29  C1a C    12.9232   -6.2626
            30  C1a C    11.9426   -6.3924
            31  O1a O    13.1371   -5.4746
BOND        35
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1
            11    5  12 1
            12    5  13 1
            13    5  14 1 #Down
            14    6  15 1
            15    8  16 1
            16    9  17 1
            17   12  18 1
            18   13  19 1
            19   16  20 1
            20   16  21 1
            21   16  22 1
            22   18  23 1
            23   18  24 1
            24   18  25 1 #Down
            25   23  26 1
            26   24  27 1
            27   26  28 1 #Down
            28   28  29 1
            29   28  30 1
            30   28  31 1
            31    8  15 1
            32   11  12 1
            33   17  20 1
            34   19  23 1
            35   26  27 1


entry: C06310
name: --- - Diploptene - 22(29)-Hopene - Hop-22(29)-ene
formula: C30H50
kcf:
ATOM        30
            1   C1y C     4.8663   -4.7255
            2   C1z C     5.5708   -5.1389
            3   C1z C     4.1589   -5.1355
            4   C1x C     4.8697   -3.9092
            5   C1z C     6.2781   -4.7324
            6   C1x C     5.5674   -5.9587
            7   C1a C     5.5564   -4.3191
            8   C1y C     4.1555   -5.9477
            9   C1x C     3.4474   -4.7221
            10  C1a C     4.1520   -4.3156
            11  C1x C     5.5811   -3.5061
            12  C1y C     6.2781   -3.9195
            13  C1x C     6.9751   -5.1424
            14  C1a C     6.2747   -5.5488
            15  C1x C     4.8594   -6.3576
            16  C1z C     3.4474   -6.3576
            17  C1x C     2.7435   -5.1355
            18  C1z C     6.9897   -3.5199
            19  C1x C     7.6797   -4.7428
            20  C1x C     2.7435   -5.9477
            21  C1a C     3.2376   -7.1388
            22  C1a C     3.6579   -7.1388
            23  C1y C     7.6832   -3.9299
            24  C1x C     6.9966   -2.7147
            25  C1a C     6.9862   -4.3363
            26  C1y C     8.3836   -3.5345
            27  C1x C     8.3905   -2.7284
            28  C2c C     8.5941   -4.3156
            29  C1a C     8.1773   -5.0230
            30  C2a C     9.3857   -4.5220
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     3  10 1 #Up
            10    4  11 1
            11    5  12 1
            12    5  13 1
            13    5  14 1 #Down
            14    6  15 1
            15    8  16 1
            16    9  17 1
            17   12  18 1
            18   13  19 1
            19   16  20 1
            20   16  21 1
            21   16  22 1
            22   18  23 1
            23   18  24 1
            24   18  25 1 #Down
            25   23  26 1
            26   24  27 1
            27   26  28 1 #Down
            28   28  29 1
            29   28  30 2
            30    8  15 1
            31   11  12 1
            32   17  20 1
            33   19  23 1
            34   26  27 1


entry: C06311
name: --- - Galactitol 1-phosphate - D-Galactitol 1-phosphate - L-Galactitol 6-phosphate
formula: C6H15O9P
kcf:
ATOM        16
            1   C1c C    -0.1897   -0.5517
            2   C1c C     0.2793   -1.1828
            3   C1c C     0.2793    0.0724
            4   O1a O    -0.9724   -0.5517
            5   C1c C    -0.1586   -1.8448
            6   O1a O     1.0655   -1.1655
            7   C1b C    -0.1621    0.7276
            8   O1a O     1.0655    0.0552
            9   C1b C     0.3069   -2.5069
            10  O1a O    -0.9483   -1.8621
            11  O2b O     0.3621    1.5414
            12  O1a O    -0.1414   -3.1345
            13  P1b P    -0.1828    2.4000
            14  O1c O     0.6379    2.3862
            15  O1c O    -1.0621    2.3966
            16  O3b O    -0.1828    3.2138
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Down
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   13  14 1
            14   13  15 1
            15   13  16 2


entry: C06312
name: --- - L-Tagatose 6-phosphate
formula: C6H13O9P
kcf:
ATOM        16
            1   C1y C     0.0276    0.3310
            2   O2x O     0.6897    0.8069
            3   C1y C     0.2897   -0.4414
            4   C1b C    -0.7448    0.5793
            5   C1z C     1.3517    0.3207
            6   C1y C     1.1103   -0.4414
            7   O1a O    -0.1793   -1.1000
            8   O2b O    -1.2345   -0.0759
            9   C1b C     1.9276    0.9000
            10  O1a O     2.1000    0.0517
            11  O1a O     1.5931   -1.1000
            12  P1b P    -2.3207   -0.0759
            13  O1a O     2.6690    0.5552
            14  O1c O    -3.0517   -0.2966
            15  O1c O    -1.9103   -0.7724
            16  O3b O    -2.3207    0.7586
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1 #Either
            9     5  10 1
            10    6  11 1 #Down
            11    8  12 1
            12    9  13 1
            13   12  14 1
            14   12  15 1
            15   12  16 2
            16    5   6 1


entry: C06313
name: --- - Biopterin - 2-Amino-6-(1,2-dihydroxypropyl)-4(1H)-pteridinone
formula: C9H11N5O3
kcf:
ATOM        17
            1   C8y C     0.6345   -0.6414
            2   C8y C     0.6345    0.1931
            3   N5x N    -0.0862   -1.0655
            4   N5x N     1.3552   -1.0552
            5   N5x N    -0.0931    0.6069
            6   C8y C     1.3552    0.6103
            7   C8x C    -0.8138   -0.6483
            8   C8y C     2.0621   -0.6414
            9   C8y C    -0.8276    0.1862
            10  N4x N     2.0621    0.1931
            11  O5x O     1.3552    1.4310
            12  N1a N     2.7793   -1.0552
            13  C1c C    -1.5172    0.5517
            14  C1c C    -2.2207    0.1276
            15  O1a O    -1.5276    1.3724
            16  C1a C    -2.9414    0.5310
            17  O1a O    -2.2034   -0.6931
BOND        18
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 1
            10    6  11 2
            11    8  12 1
            12    9  13 1
            13   13  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 1
            17    7   9 1
            18    8  10 1


entry: C06314
formula: C20H32O5
name:
--- 
- Lipoxin A4
- LXA4
- 5S,6R,15S-Trihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid
- (7E,9E,11Z,13E)-(5S,6R,15S)-5,6,15-Trihydroxyicosa-7,9,11,13- tetraenoic acid

kcf:
ATOM        25
            1   C1c C    -0.0207    0.8000
            2   C1c C     0.4793    0.5172
            3   C2b C    -0.5172    0.5138
            4   O1a O    -0.0241    1.3759
            5   C1b C     0.9724    0.8034
            6   O1a O     0.4759   -0.0586
            7   C2b C    -1.0138    0.7966
            8   C1b C     1.4724    0.5207
            9   C2b C    -1.5000    0.5103
            10  C1b C     1.9621    0.8103
            11  C2b C    -2.0035    0.7966
            12  C6a C     2.4586    0.5276
            13  C2b C    -2.5000    0.5103
            14  O6a O     2.9517    0.8138
            15  O6a O     2.4552   -0.0586
            16  C2b C    -2.5000   -0.7103
            17  C2b C    -2.0035   -1.0035
            18  C2b C    -1.5000   -0.7103
            19  C1c C    -1.0138   -1.0035
            20  C1b C    -0.5172   -0.7172
            21  O1a O    -1.0172   -1.5793
            22  C1b C    -0.0207   -1.0069
            23  C1b C     0.4793   -0.7207
            24  C1b C     0.9724   -1.0103
            25  C1a C     1.4724   -0.7207
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 2
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 2
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 2
            15   13  16 2
            16   16  17 1
            17   17  18 2
            18   18  19 1
            19   19  20 1
            20   19  21 1 #Down
            21   20  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1


entry: C06315
formula: C20H32O5
name:
--- 
- Lipoxin B4
- LXB4
- 5S,14R,15S-Trihydroxy-6E,8Z,10E,12E-eicosatetraenoic acid
- (6E,8Z,10E,12E)-(5S,14R,15S)-Trihydroxyicosa-6,8,10,12-tetraenoic acid

kcf:
ATOM        25
            1   C1c C     0.0379   -0.7655
            2   C1c C     0.5483   -0.4759
            3   C2b C    -0.4655   -0.4793
            4   O1a O     0.0345   -1.3517
            5   C1b C     1.0517   -0.7621
            6   O1a O     0.5414    0.1138
            7   C2b C    -0.9759   -0.7690
            8   C1b C     1.5586   -0.4690
            9   C2b C    -1.4793   -0.4828
            10  C1b C     2.0621   -0.7586
            11  C2b C    -1.9862   -0.7759
            12  C1b C     2.5724   -0.4655
            13  C2b C    -2.4897   -0.4828
            14  C1a C     3.0759   -0.7517
            15  C2b C    -2.4862    0.5138
            16  C2b C    -1.9828    0.8103
            17  C2b C    -1.4759    0.5172
            18  C1c C    -0.9690    0.8138
            19  C1b C    -0.4621    0.5207
            20  O1a O    -0.9759    1.4000
            21  C1b C     0.0414    0.8172
            22  C1b C     0.5517    0.5241
            23  C6a C     1.0552    0.8207
            24  O6a O     1.5621    0.5241
            25  O6a O     1.0517    1.4103
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 2
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 2
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 1
            19   18  20 1 #Up
            20   19  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   23  25 2


entry: C06316
name: --- - D-erythro-Ascorbate
formula: C5H6O5
kcf:
ATOM        10
            1   C1y C     4.7094  -12.0064
            2   C2y C     4.9749  -12.7891
            3   O7x O     5.3852  -11.5270
            4   C2y C     5.8094  -12.7891
            5   O1a O     4.5025  -13.4650
            6   C7x C     6.0542  -12.0167
            7   O1a O     6.2990  -13.4615
            8   O7x O     6.6370  -11.4270
            9   C1b C     3.9245  -11.7520
            10  O1a O     3.3119  -12.3045
BOND        10
            1     1   3 1
            2     2   4 2
            3     2   5 1
            4     3   6 1
            5     4   7 1
            6     6   8 2
            7     4   6 1
            8     1   9 1 #Up
            9     1   2 1
            10    9  10 1


entry: C06317
formula: C8H10O3
name:
--- 
- 4-Hydroxy-3-methoxy-benzenemethanol
- Vanillyl alcohol
- 4-Hydroxy-3-methoxybenzyl alcohol
- 4-Hydroxy-3-methoxybenzenemethanol

kcf:
ATOM        11
            1   C8y C     0.3931   -0.3793
            2   C8x C     0.3931    0.4552
            3   C8y C    -0.3241   -0.7897
            4   O2a O     1.1069   -0.7931
            5   C8y C    -0.3241    0.8655
            6   C8x C    -1.0448   -0.3793
            7   O1a O    -0.3241   -1.6172
            8   C1a C     1.1069   -1.6172
            9   C8x C    -1.0448    0.4552
            10  C1b C    -0.3241    1.6931
            11  O1a O     0.3931    2.1034
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10   10  11 1
            11    6   9 1


entry: C06318
formula: C8H8O6
name:
--- 
- (3S,4R)-3,4-Dihydroxycyclohexa-1,5-diene-1,4-dicarboxylate
- (1R,6S)-Dihydroxycyclohexa-2,4-diene-1,4-dicarboxylate
- Terephthalate-1,2-cis-dihydrodiol
- cis-4,5-Dihydroxycyclohexa-1(6),2-diene-1,4-dicarboxylate

kcf:
ATOM        14
            1   C1z C    -0.0448   -0.6793
            2   C1y C     0.6724   -0.2724
            3   C2x C    -0.7621   -0.2724
            4   C6a C    -0.0448   -1.5000
            5   O1a O    -0.8621   -1.0379
            6   C2x C     0.6724    0.5586
            7   O1a O     1.3828   -0.6793
            8   C2x C    -0.7621    0.5586
            9   O6a O    -0.7552   -1.9138
            10  O6a O     0.6724   -1.9138
            11  C2y C    -0.0448    0.9690
            12  C6a C    -0.0448    1.7897
            13  O6a O     0.6724    2.1966
            14  O6a O    -0.7552    2.2000
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 2
            8     4   9 1
            9     4  10 2
            10    6  11 2
            11   11  12 1
            12   12  13 1
            13   12  14 2
            14    8  11 1


entry: C06319
name: --- - Precorrin 6Y - Precorrin 6B
formula: C44H56N4O16
kcf:
ATOM        64
            1   C1z C    -1.7793    0.7586
            2   C1y C    -1.7793   -0.7379
            3   C1z C    -2.1517    1.4966
            4   N1x N    -0.9690    0.8862
            5   C1a C    -2.5793    0.5483
            6   C1y C    -2.1517   -1.4724
            7   N2x N    -0.9690   -0.8586
            8   C1y C    -1.5621    2.0724
            9   C1b C    -2.9655    1.5035
            10  C1a C    -2.3655    2.2897
            11  C2y C    -0.8379    1.6862
            12  C1z C    -1.5655   -2.0379
            13  C1b C    -2.9552   -1.6035
            14  C2y C    -0.8414   -1.6655
            15  C1b C    -1.5483    2.8862
            16  C6a C    -3.3655    2.2138
            17  C2x C    -0.0897    1.9655
            18  C1b C    -1.5724   -2.8552
            19  C1a C    -0.7828   -2.2448
            20  C6a C    -3.2379   -2.3690
            21  C1x C    -0.0897   -1.9448
            22  C1b C    -2.2483    3.3000
            23  O6a O    -4.1793    2.2172
            24  O6a O    -2.9552    2.9103
            25  C2y C     0.6345    1.6621
            26  C1b C    -2.2828   -3.2655
            27  O6a O    -4.0414   -2.5000
            28  O6a O    -2.7207   -2.9931
            29  C2y C     0.6414   -1.6379
            30  C6a C    -2.2414    4.1172
            31  C1z C     1.3414    2.0759
            32  N2x N     0.8069    0.8621
            33  C6a C    -2.2862   -4.0862
            34  C2y C     1.3552   -2.0241
            35  N2x N     0.7931   -0.8379
            36  O6a O    -2.9448    4.5310
            37  O6a O    -1.5310    4.5172
            38  C2y C     1.9483    1.5345
            39  C1b C     1.3379    2.9000
            40  C1a C     0.5517    2.2828
            41  C2y C     1.6241    0.7828
            42  O6a O    -2.9966   -4.4897
            43  O6a O    -1.5862   -4.4966
            44  C2y C     1.9517   -1.4690
            45  C1b C     1.4345   -2.8345
            46  C1z C     1.6000   -0.7276
            47  C1b C     2.7621    1.5379
            48  C6a C     2.0414    3.3103
            49  C1x C     1.9241    0.0276
            50  C1b C     2.7379   -1.2552
            51  C1b C     2.1793   -3.1793
            52  C1a C     2.3966   -0.5103
            53  C1b C     3.1655    2.2483
            54  O6a O     2.0414    4.1276
            55  O6a O     2.7517    2.9035
            56  C6a C     3.3172   -1.8241
            57  C6a C     2.2586   -3.9897
            58  C6a C     3.9828    2.2552
            59  O6a O     4.1034   -1.6069
            60  O6a O     3.1138   -2.6172
            61  O6a O     1.5897   -4.4586
            62  O6a O     3.0069   -4.3241
            63  O6a O     4.3897    2.9621
            64  O6a O     4.3966    1.5448
BOND        68
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     3  10 1 #Down
            10    4  11 1
            11    6  12 1
            12    6  13 1 #Up
            13    7  14 2
            14    8  15 1 #Down
            15    9  16 1
            16   11  17 2
            17   12  18 1 #Down
            18   12  19 1 #Up
            19   13  20 1
            20   14  21 1
            21   15  22 1
            22   16  23 1
            23   16  24 2
            24   17  25 1
            25   18  26 1
            26   20  27 1
            27   20  28 2
            28   21  29 1
            29   22  30 1
            30   25  31 1
            31   25  32 2
            32   26  33 1
            33   29  34 1
            34   29  35 2
            35   30  36 1
            36   30  37 2
            37   31  38 1
            38   31  39 1 #Up
            39   31  40 1 #Down
            40   32  41 1
            41   33  42 1
            42   33  43 2
            43   34  44 2
            44   34  45 1
            45   35  46 1
            46   38  47 1
            47   39  48 1
            48   41  49 1
            49   44  50 1
            50   45  51 1
            51   46  52 1 #Down
            52   47  53 1
            53   48  54 1
            54   48  55 2
            55   50  56 1
            56   51  57 1
            57   53  58 1
            58   56  59 1
            59   56  60 2
            60   57  61 1
            61   57  62 2
            62   58  63 1
            63   58  64 2
            64    8  11 1
            65   12  14 1
            66   38  41 2
            67   44  46 1
            68   46  49 1


entry: C06320
name: --- - Precorrin 6X - Precorrin 6A
formula: C44H54N4O16
kcf:
ATOM        64
            1   C1z C    -1.7793    0.7586
            2   C2y C    -1.7793   -0.7379
            3   C1z C    -2.1517    1.4966
            4   N1x N    -0.9690    0.8862
            5   C1a C    -2.5793    0.5483
            6   C2y C    -2.1517   -1.4724
            7   N2x N    -0.9690   -0.8586
            8   C1y C    -1.5621    2.0724
            9   C1b C    -2.9655    1.5035
            10  C1a C    -2.3655    2.2897
            11  C2y C    -0.8379    1.6862
            12  C1z C    -1.5655   -2.0379
            13  C1b C    -2.9552   -1.6035
            14  C2y C    -0.8414   -1.6655
            15  C1b C    -1.5483    2.8862
            16  C6a C    -3.3655    2.2138
            17  C2x C    -0.0897    1.9655
            18  C1b C    -1.5724   -2.8552
            19  C1a C    -0.7828   -2.2448
            20  C6a C    -3.2379   -2.3690
            21  C1x C    -0.0897   -1.9448
            22  C1b C    -2.2483    3.3000
            23  O6a O    -4.1793    2.2172
            24  O6a O    -2.9552    2.9103
            25  C2y C     0.6345    1.6621
            26  C1b C    -2.2828   -3.2655
            27  O6a O    -4.0414   -2.5000
            28  O6a O    -2.7207   -2.9931
            29  C2y C     0.6414   -1.6379
            30  C6a C    -2.2414    4.1172
            31  C1z C     1.3414    2.0759
            32  N2x N     0.8069    0.8621
            33  C6a C    -2.2862   -4.0862
            34  C2y C     1.3552   -2.0241
            35  N2x N     0.7931   -0.8379
            36  O6a O    -2.9448    4.5310
            37  O6a O    -1.5310    4.5172
            38  C2y C     1.9483    1.5345
            39  C1b C     1.3379    2.9000
            40  C1a C     0.5517    2.2828
            41  C2y C     1.6241    0.7828
            42  O6a O    -2.9966   -4.4897
            43  O6a O    -1.5862   -4.4966
            44  C2y C     1.9517   -1.4690
            45  C1b C     1.4345   -2.8345
            46  C1z C     1.6000   -0.7276
            47  C1b C     2.7621    1.5379
            48  C6a C     2.0414    3.3103
            49  C1x C     1.9241    0.0276
            50  C1b C     2.7379   -1.2552
            51  C1b C     2.1793   -3.1793
            52  C1a C     2.3966   -0.5103
            53  C1b C     3.1655    2.2483
            54  O6a O     2.0414    4.1276
            55  O6a O     2.7517    2.9035
            56  C6a C     3.3172   -1.8241
            57  C6a C     2.2586   -3.9897
            58  C6a C     3.9828    2.2552
            59  O6a O     4.1034   -1.6069
            60  O6a O     3.1138   -2.6172
            61  O6a O     1.5897   -4.4586
            62  O6a O     3.0069   -4.3241
            63  O6a O     4.3897    2.9621
            64  O6a O     4.3966    1.5448
BOND        68
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     3  10 1 #Down
            10    4  11 1
            11    6  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 1 #Down
            15    9  16 1
            16   11  17 2
            17   12  18 1 #Down
            18   12  19 1 #Up
            19   13  20 1
            20   14  21 1
            21   15  22 1
            22   16  23 1
            23   16  24 2
            24   17  25 1
            25   18  26 1
            26   20  27 1
            27   20  28 2
            28   21  29 1
            29   22  30 1
            30   25  31 1
            31   25  32 2
            32   26  33 1
            33   29  34 1
            34   29  35 2
            35   30  36 1
            36   30  37 2
            37   31  38 1
            38   31  39 1 #Up
            39   31  40 1 #Down
            40   32  41 1
            41   33  42 1
            42   33  43 2
            43   34  44 2
            44   34  45 1
            45   35  46 1
            46   38  47 1
            47   39  48 1
            48   41  49 1
            49   44  50 1
            50   45  51 1
            51   46  52 1 #Down
            52   47  53 1
            53   48  54 1
            54   48  55 2
            55   50  56 1
            56   51  57 1
            57   53  58 1
            58   56  59 1
            59   56  60 2
            60   57  61 1
            61   57  62 2
            62   58  63 1
            63   58  64 2
            64    8  11 1
            65   12  14 1
            66   38  41 2
            67   44  46 1
            68   46  49 1


entry: C06321
formula: C7H8O4
name:
--- 
- 1,6-Dihydroxy-cis-2,4-cyclohexadiene-1-carboxylic acid
- cis-1,2-Dihydroxycyclohexa-3,5-diene-1-carboxylate

kcf:
ATOM        11
            1   C1z C    -0.1828    0.1000
            2   C1y C     0.5345   -0.3138
            3   C2x C    -0.9034   -0.3138
            4   C6a C    -0.1828    0.9241
            5   O1a O     0.4000    0.6828
            6   C2x C     0.5345   -1.1483
            7   O1a O     1.2483    0.1000
            8   C2x C    -0.9034   -1.1483
            9   O6a O     0.5345    1.3345
            10  O6a O    -0.8966    1.3379
            11  C2x C    -0.1828   -1.5586
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 2
            8     4   9 1
            9     4  10 2
            10    6  11 2
            11    8  11 1


entry: C06322
formula: C28H42N7O17P3S
name:
--- 
- S-1,5-Cyclohexadiene-1-carboxylate coenzymeA
- Cyclohexa-1,5-diene-1-carbonyl-CoA
- Cyclohexa-1,5-dienecarbonyl-CoA

kcf:
ATOM        56
            1   N4y N     0.4931    2.9310
            2   C1y C     0.1759    1.6069
            3   C8y C    -0.8379    2.9310
            4   C8x C     0.4931    3.7034
            5   O2x O    -0.4517    2.0655
            6   C1y C    -0.0552    0.8931
            7   C8y C    -0.8379    3.7034
            8   N5x N    -1.5069    2.5448
            9   N5x N    -0.1724    4.0862
            10  C1y C    -1.0690    1.6172
            11  C1y C    -0.8310    0.8931
            12  O1a O     0.3966    0.2759
            13  C8y C    -1.5069    4.0828
            14  C8x C    -2.1621    2.9310
            15  C1b C    -1.7862    1.8448
            16  O2b O    -1.2207    0.3483
            17  N5x N    -2.1621    3.7034
            18  N1a N    -1.5069    4.8448
            19  O2b O    -2.8276    1.3483
            20  P1b P    -2.0310    0.3552
            21  P1b P    -4.0414    1.3379
            22  O1c O    -1.9724    1.0759
            23  O1c O    -2.7759    0.3345
            24  O3b O    -2.0379   -0.4138
            25  O2c O    -4.0414   -0.2759
            26  O1c O    -4.0345    2.1069
            27  O3b O    -4.8069    1.3483
            28  P1b P    -4.0379   -1.8276
            29  O2b O    -3.2448   -1.8103
            30  O1c O    -4.0483   -2.7276
            31  O3b O    -4.8035   -1.8138
            32  C1b C    -2.5897   -1.4345
            33  C1d C    -1.9310   -1.8138
            34  C1c C    -1.2690   -1.4345
            35  C1a C    -1.9379   -2.4931
            36  C1a C    -1.9448   -1.0241
            37  C5a C    -0.6103   -1.8103
            38  O1a O    -1.2690   -0.6690
            39  N1b N     0.0517   -1.4310
            40  O5a O    -0.6103   -2.5759
            41  C1b C     0.7103   -1.8103
            42  C1b C     1.3690   -1.4310
            43  C5a C     2.0310   -1.8103
            44  N1b N     2.6862   -1.4310
            45  O5a O     2.0310   -2.5724
            46  C1b C     3.3483   -1.8103
            47  C1b C     4.0069   -1.4310
            48  S2a S     4.6621   -1.8103
            49  C5a C     5.3241   -1.4310
            50  C2y C     5.9828   -1.8069
            51  O5a O     5.3207   -0.6690
            52  C2x C     5.9828   -2.5759
            53  C2x C     6.6448   -1.4172
            54  C2x C     6.6448   -2.9552
            55  C1x C     7.3103   -1.8069
            56  C1x C     7.3103   -2.5759
BOND        59
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Up
            15   11  16 1 #Down
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   20  24 2
            24   21  25 1
            25   21  26 1
            26   21  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 2
            53   52  54 2
            54   53  55 1
            55   54  56 1
            56    7   9 1
            57   10  11 1
            58   14  17 1
            59   55  56 1


entry: C06323
name: --- - Isoquinoline - 2-Benzazine - Benzo[c]pyridine
formula: C9H7N
kcf:
ATOM        10
            1   C8y C     0.0000   -0.4138
            2   C8y C     0.0000    0.4138
            3   C8x C    -0.7138   -0.8241
            4   C8x C     0.7138   -0.8241
            5   C8x C    -0.7138    0.8241
            6   C8x C     0.7138    0.8241
            7   C8x C    -1.4310   -0.4138
            8   C8x C     1.4310   -0.4138
            9   C8x C    -1.4310    0.4138
            10  N5x N     1.4310    0.4138
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 2
            10    7   9 1
            11    8  10 1


entry: C06324
name: --- - 1(2H)-Isoquinolinone - Isoquinolin-1(2H)-one
formula: C9H7NO
kcf:
ATOM        11
            1   C8y C    -0.0655   -0.5621
            2   C8y C    -0.0655    0.2621
            3   C8x C     0.6483   -0.9759
            4   C8x C    -0.7793   -0.9759
            5   C8y C     0.6483    0.6759
            6   C8x C    -0.7793    0.6759
            7   C8x C     1.3655   -0.5621
            8   C8x C    -1.4966   -0.5621
            9   N4x N     1.3655    0.2621
            10  O5x O     0.6483    1.5000
            11  C8x C    -1.4966    0.2621
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    7   9 1
            12    8  11 1


entry: C06325
formula: C10H7NO2
name:
--- 
- 2-Quinolinecarboxylic acid
- Quinaldinic acid
- Quinaldic acid
- 2-Quinolinecarboxylate
- Quinaldate

kcf:
ATOM        13
            1   C8y C    -0.5414    0.1931
            2   C8y C    -0.5414   -0.6379
            3   N5x N     0.1655    0.6069
            4   C8x C    -1.2690    0.6103
            5   C8x C     0.1655   -1.0517
            6   C8x C    -1.2621   -1.0586
            7   C8y C     0.8862    0.1931
            8   C8x C    -1.9931    0.1966
            9   C8x C     0.8862   -0.6379
            10  C8x C    -1.9862   -0.6414
            11  C6a C     1.5966    0.6069
            12  O6a O     2.3034    0.1931
            13  O6a O     1.5931    1.4276
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 2
            10    7  11 1
            11   11  12 1
            12   11  13 2
            13    7   9 1
            14    8  10 1


entry: C06326
name: --- - (2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate
formula: C8H15NO4
kcf:
ATOM        13
            1   C1c C    -0.4414    0.5724
            2   N1b N    -0.4414   -0.2552
            3   C1b C     0.2759    0.9828
            4   C6a C    -1.1552    0.9828
            5   C1c C     0.2759   -0.6655
            6   C1b C     0.9897    0.5724
            7   O6a O    -1.8690    0.5724
            8   O6a O    -1.1552    1.8103
            9   C6a C     0.2759   -1.4897
            10  C1a C     0.9897   -0.2552
            11  C1a C     1.7035    0.9828
            12  O6a O    -0.4414   -1.9035
            13  O6a O     0.9897   -1.9035
BOND        12
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1 #Down
            10    6  11 1
            11    9  12 1
            12    9  13 2


entry: C06327
name: --- - Chelirubine
formula: C21H16NO5
kcf:
ATOM        27
            1   C8y C    15.6523  -13.4814
            2   C8y C    14.9386  -13.8922
            3   C8y C    16.3701  -13.9076
            4   C8x C    15.6663  -12.6598
            5   C8y C    14.9232  -14.7152
            6   C8y C    14.2222  -13.4674
            7   C8y C    17.0838  -13.5038
            8   N5y N    16.3631  -14.7362 #+
            9   C8x C    16.3855  -12.2560
            10  C8x C    15.6411  -15.1414
            11  C8x C    13.5015  -13.8852
            12  O2a O    14.2277  -12.6444
            13  C8y C    17.0978  -12.6766
            14  C8x C    17.7877  -13.9230
            15  C1a C    17.0809  -15.1485
            16  C1a C    13.5099  -12.2307
            17  C8x C    17.8101  -12.2784
            18  C8y C    18.5055  -13.5136
            19  C8y C    18.5195  -12.6906
            20  O2x O    19.2809  -13.7829
            21  O2x O    19.3033  -12.4551
            22  C1x C    19.7772  -13.1253
            23  C8y C    14.2072  -15.1365
            24  C8y C    13.4945  -14.7138
            25  O2x O    12.8722  -15.2610
            26  C1x C    13.2004  -16.0218
            27  O2x O    14.0254  -15.9449
BOND        32
            1     2   6 1
            2     3   7 1
            3     3   8 1
            4     4   9 2
            5     5  23 1
            6     5  10 1
            7     6  11 2
            8     6  12 1
            9     7  13 2
            10    7  14 1
            11    8  15 1
            12   12  16 1
            13   13  17 1
            14   14  18 2
            15   17  19 2
            16   18  20 1
            17   19  21 1
            18   20  22 1
            19    8  10 2
            20    9  13 1
            21   11  24 1
            22   18  19 1
            23   21  22 1
            24    1   2 1
            25    1   3 2
            26    1   4 1
            27    2   5 2
            28   23  24 2
            29   24  25 1
            30   25  26 1
            31   26  27 1
            32   27  23 1


entry: C06328
name: --- - 6-Chlorobenzene-1,2,4-triol - 6-Chlorohydroxyquinol
formula: C6H5ClO3
kcf:
ATOM        10
            1   C8y C     0.0000    0.6621
            2   C8y C     0.7172    0.2517
            3   C8y C    -0.7207    0.2517
            4   O1a O     0.0034    1.4931
            5   C8x C     0.7172   -0.5793
            6   O1a O     1.4345    0.6621
            7   C8x C    -0.7207   -0.5793
            8   X   Cl   -1.4379    0.6621
            9   C8y C     0.0000   -0.9966
            10  O1a O     0.0034   -1.8241
BOND        10
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     5   9 2
            9     9  10 1
            10    7   9 1


entry: C06329
name: --- - 2-Chloromaleylacetate
formula: C6H5ClO5
kcf:
ATOM        12
            1   C5a C    -0.2966   -0.6586
            2   C2b C    -1.0172   -0.2414
            3   C1b C     0.4207   -0.2414
            4   O5a O    -0.2966   -1.4897
            5   C2c C    -1.0172    0.5862
            6   C6a C     1.1345   -0.6517
            7   C6a C    -0.2966    1.0000
            8   X   Cl   -1.7345    1.0000
            9   O6a O     1.8483   -0.2379
            10  O6a O     1.1379   -1.4759
            11  O6a O    -0.2966    1.8276
            12  O6a O     0.4172    0.5862
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 1
            6     5   7 1
            7     5   8 1
            8     6   9 1
            9     6  10 2
            10    7  11 1
            11    7  12 2


entry: C06330
name: --- - Quinoline-3,4-diol - 3,4-Dihydroxyquinoline
formula: C9H7NO2
kcf:
ATOM        12
            1   C8y C    -0.2414   -0.2069
            2   C8y C    -0.2379    0.6241
            3   C8y C     0.4759   -0.6207
            4   C8x C    -0.9552   -0.6172
            5   N5x N     0.4828    1.0379
            6   C8x C    -0.9552    1.0414
            7   C8y C     1.1966   -0.2138
            8   O1a O     0.4724   -1.4483
            9   C8x C    -1.6759   -0.2069
            10  C8x C     1.2000    0.6172
            11  C8x C    -1.6759    0.6241
            12  O1a O     1.9069   -0.6276
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12    7  10 1
            13    9  11 1


entry: C06331
name: --- - 2-Methylquinoline-3,4-diol
formula: C10H9NO2
kcf:
ATOM        13
            1   C8y C    -0.3897   -0.2862
            2   C8y C    -0.3862    0.5448
            3   C8y C     0.3276   -0.7000
            4   C8x C    -1.1000   -0.6966
            5   N5x N     0.3345    0.9586
            6   C8x C    -1.1000    0.9621
            7   C8y C     1.0483   -0.2897
            8   O1a O     0.3241   -1.5241
            9   C8x C    -1.8207   -0.2862
            10  C8y C     1.0517    0.5379
            11  C8x C    -1.8207    0.5448
            12  O1a O     1.7621   -0.7069
            13  C1a C     1.7690    0.9483
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12   10  13 1
            13    7  10 1
            14    9  11 1


entry: C06332
name: --- - N-Acetylanthranilate - 2-(Acetylamino)-benzoic acid
formula: C9H9NO3
kcf:
ATOM        13
            1   C8y C    -0.1103    0.7000
            2   C8y C    -0.1103   -0.1310
            3   C8x C    -0.8310    1.1138
            4   C6a C     0.6069    1.1138
            5   C8x C    -0.8310   -0.5414
            6   N1b N     0.6069   -0.5414
            7   C8x C    -1.5448    0.7000
            8   O6a O     1.3241    0.7034
            9   O6a O     0.6103    1.9448
            10  C8x C    -1.5448   -0.1310
            11  C5a C     0.6103   -1.3690
            12  C1a C     1.3241   -1.7793
            13  O5a O    -0.1034   -1.7828
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 1
            11   11  12 1
            12   11  13 2
            13    7  10 1


entry: C06333
formula: C6H7NO3S
name:
--- 
- 2-Aminobenzenesulfonate
- 2-Aminobenzenesulfonic acid
- o-Aminobenzenesulfonic acid
- Orthanilic acid

kcf:
ATOM        11
            1   C8y C    -0.1345    0.0586
            2   C8y C     0.5586   -0.3517
            3   C8x C    -0.8379   -0.3517
            4   S4a S    -0.1345    0.8655
            5   C8x C     0.5586   -1.1586
            6   N1a N     1.2621    0.0586
            7   C8x C    -0.8379   -1.1586
            8   O1d O    -0.1000    1.8517
            9   O3c O     0.7138    0.8724
            10  O3c O    -0.9103    0.8759
            11  C8x C    -0.1345   -1.5586
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 2
            9     4  10 2
            10    5  11 2
            11    7  11 1


entry: C06334
formula: C6H7NO3S
name:
--- 
- 3-Aminobenzenesulfonate
- 3-Aminobenzenesulfonic acid
- m-Aminobenzenesulfonic acid
- Metanilic acid

kcf:
ATOM        11
            1   C8y C    -0.1379    0.2069
            2   C8x C     0.5586   -0.2034
            3   C8x C    -0.8414   -0.2034
            4   S4a S    -0.1345    1.0138
            5   C8y C     0.5586   -1.0103
            6   C8x C    -0.8414   -1.0103
            7   O1d O    -0.1034    2.0000
            8   O3c O     0.7138    1.0207
            9   O3c O    -0.9103    1.0241
            10  C8x C    -0.1379   -1.4103
            11  N1a N     1.2724   -1.4241
BOND        11
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     4   8 2
            8     4   9 2
            9     5  10 2
            10    5  11 1
            11    6  10 1


entry: C06335
formula: C6H7NO3S
name:
--- 
- 4-Aminobenzenesulfonate
- 4-Aminobenzenesulfonic acid
- p-Aminobenzenesulfonic acid
- Sulfanilic acid

kcf:
ATOM        11
            1   S4a S    -0.0069    1.0862
            2   C8y C    -0.0069    0.2793
            3   O1d O     0.0241    2.0724
            4   O3c O     0.8414    1.0966
            5   O3c O    -0.7828    1.0966
            6   C8x C    -0.7138   -0.1276
            7   C8x C     0.6862   -0.1276
            8   C8x C    -0.7138   -0.9379
            9   C8x C     0.6862   -0.9379
            10  C8y C    -0.0069   -1.3379
            11  N1a N    -0.0069   -2.1621
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     1   5 2
            5     2   6 1
            6     2   7 2
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10   10  11 1
            11    9  10 2


entry: C06336
name: --- - 3-Sulfocatechol - 2,3-Dihydroxybenzenesulfonate
formula: C6H6O5S
kcf:
ATOM        12
            1   C8y C     0.0621   -0.3069
            2   C8y C     0.0621    0.5103
            3   S4a S     0.7655   -0.7103
            4   C8x C    -0.6414   -0.7034
            5   C8y C    -0.6448    0.9207
            6   O1a O     0.7793    0.9276
            7   O1d O     1.6069   -1.2379
            8   O3c O     1.1621   -0.0414
            9   O3c O     0.1897   -1.3103
            10  C8x C    -1.3483   -0.3000
            11  C8x C    -1.3448    0.5034
            12  O1a O    -0.6483    1.7483
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     3   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12   10  11 2


entry: C06337
name: --- - Terephthalate - Terephthalic acid - 1,4-Benzenedicarboxylic acid
formula: C8H6O4
kcf:
ATOM        12
            1   C8y C     0.0000   -0.8172
            2   C6a C     0.0034   -1.6552
            3   C8x C    -0.7172   -0.4069
            4   C8x C     0.7069   -0.4069
            5   O6a O     0.7310   -2.0690
            6   O6a O    -0.7241   -2.0724
            7   C8x C    -0.7172    0.4138
            8   C8x C     0.7069    0.4138
            9   C8y C     0.0000    0.8241
            10  C6a C     0.0000    1.6448
            11  O6a O     0.7276    2.0655
            12  O6a O    -0.7241    2.0690
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     7   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2
            12    8   9 2


entry: C06338
name: --- - Quinolin-2-ol - 2-Quinolone - 2-Hydroxyquinoline - 2-Quinolinol
formula: C9H7NO
kcf:
ATOM        11
            1   C8y C    -0.1966    0.3414
            2   C8y C    -0.2000   -0.4897
            3   N5x N     0.5241    0.7552
            4   C8x C    -0.9103    0.7586
            5   C8x C     0.5172   -0.9034
            6   C8x C    -0.9103   -0.9000
            7   C8y C     1.2414    0.3345
            8   C8x C    -1.6310    0.3414
            9   C8x C     1.2379   -0.4931
            10  C8x C    -1.6310   -0.4897
            11  O1a O     1.9586    0.7448
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 2
            10    7  11 1
            11    7   9 1
            12    8  10 1


entry: C06339
name: --- - 2,5,6-Trihydroxy-5,6-dihydroquinoline
formula: C9H9NO3
kcf:
ATOM        13
            1   C8y C     0.0517   -0.2862
            2   C8y C     0.0552    0.5448
            3   C1y C    -0.6621   -0.7000
            4   C8x C     0.7690   -0.7000
            5   N5x N     0.7759    0.9552
            6   C2x C    -0.6621    0.9586
            7   C1y C    -1.3828   -0.2862
            8   O1a O    -0.6586   -1.5241
            9   C8x C     1.4897   -0.2931
            10  C8y C     1.4931    0.5379
            11  C2x C    -1.3828    0.5448
            12  O1a O    -2.0966   -0.7000
            13  O1a O     2.2103    0.9448
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11    7  12 1
            12   10  13 1
            13    7  11 1
            14    9  10 1


entry: C06340
name: --- - 27-Hydroxycholesterol
formula: C27H46O2
kcf:
ATOM        29
            1   C1y C     0.1103   -0.5621
            2   C1y C    -0.6000   -0.9724
            3   C1z C     0.1103    0.2552
            4   C1x C     1.5379   -0.5655
            5   C1y C    -1.3138   -0.5621
            6   C1x C    -0.6000   -1.7966
            7   C1y C     0.8241    0.6621
            8   C1x C    -0.6000    0.6621
            9   C1a C    -0.1000    1.0448
            10  C1x C     1.5345    0.2552
            11  C1z C    -2.0172   -0.9724
            12  C1x C    -1.3138    0.2552
            13  C2x C    -1.3138   -2.2034
            14  C1c C     0.8241    1.4828
            15  C2y C    -2.0172   -1.7966
            16  C1x C    -2.7276   -0.5621
            17  C1a C    -2.2345   -0.1793
            18  C1b C     1.5345    1.8966
            19  C1a C     0.1103    1.8966
            20  C1x C    -2.7276   -2.2034
            21  C1x C    -3.4310   -0.9724
            22  C1b C     2.2448    1.4862
            23  C1y C    -3.4310   -1.7966
            24  C1b C     2.9552    1.9000
            25  O1a O    -4.1414   -2.2034
            26  C1c C     3.6655    1.4862
            27  C1b C     4.3759    1.9000
            28  C1a C     3.6655    0.6655
            29  O1a O     5.0862    1.4897
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   14  18 1
            18   14  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   18  22 1
            22   20  23 1
            23   22  24 1
            24   23  25 1 #Up
            25   24  26 1
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29    7  10 1
            30    8  12 1
            31   13  15 2
            32   21  23 1


entry: C06341
formula: C27H46O3
name:
--- 
- 7alpha,27-Dihydroxycholesterol
- Cholest-5-ene-3beta,7alpha,26-triol
- Cholest-5-ene-3beta,7alpha,27-triol

kcf:
ATOM        30
            1   C1y C    24.5342  -20.0719
            2   C1y C    23.3606  -20.7492
            3   C1z C    24.5342  -18.7173
            4   C1x C    26.8814  -20.0719
            5   C1y C    22.1928  -20.0719
            6   C1y C    23.3547  -22.1038
            7   C1y C    25.7196  -18.0400
            8   C1x C    23.3606  -18.0400
            9   C1a C    24.5283  -17.3627
            10  C1x C    26.8814  -18.7173
            11  C1z C    21.0076  -20.7492
            12  C1x C    22.1928  -18.7173
            13  C2x C    22.1928  -22.7810
            14  C1c C    25.7196  -16.6853
            15  C2y C    21.0076  -22.1038
            16  C1x C    19.8398  -20.0719
            17  C1a C    20.9959  -19.3946
            18  C1b C    26.9165  -15.9963
            19  C1a C    24.5166  -15.9905
            20  C1x C    19.8398  -22.7810
            21  C1x C    18.6664  -20.7492
            22  C1b C    28.1136  -16.6911
            23  C1y C    18.6664  -22.1038
            24  C1b C    29.3104  -15.9963
            25  O1a O    17.4811  -22.7810
            26  C1c C    30.5131  -16.6911
            27  C1b C    31.7101  -16.0020
            28  C1a C    30.5073  -18.0751
            29  O1a O    32.9216  -16.7036
            30  O1a O    24.5829  -22.8130
BOND        33
            1     1   4 1
            2     2   5 1
            3     2   6 1
            4     3   7 1
            5     3   8 1
            6     3   9 1 #Up
            7     4  10 1
            8     5  11 1
            9     5  12 1
            10    6  13 1
            11    7  14 1
            12   11  15 1
            13   11  16 1
            14   11  17 1 #Up
            15   14  18 1
            16   14  19 1 #Down
            17   15  20 1
            18   16  21 1
            19   18  22 1
            20   20  23 1
            21   22  24 1
            22   23  25 1 #Up
            23   24  26 1
            24   26  27 1
            25   26  28 1
            26    7  10 1
            27    8  12 1
            28   13  15 2
            29   21  23 1
            30    1   2 1
            31    1   3 1
            32   27  29 1
            33    6  30 1 #Down


entry: C06342
name: --- - Quinolin-2,8-diol
formula: C9H7NO2
kcf:
ATOM        12
            1   C8y C    -0.1207    0.2103
            2   C8y C    -0.1241   -0.6207
            3   C8y C    -0.8345    0.6276
            4   N5x N     0.6000    0.6241
            5   C8x C     0.5931   -1.0345
            6   C8x C    -0.8345   -1.0310
            7   C8x C    -1.5552    0.2103
            8   O1a O    -0.8345    1.4517
            9   C8y C     1.3172    0.2034
            10  C8x C     1.3138   -0.6276
            11  C8x C    -1.5552   -0.6207
            12  O1a O     2.0345    0.6103
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11    9  12 1
            12    7  11 1
            13    9  10 1


entry: C06343
name: --- - Quinolin-4-ol
formula: C9H7NO
kcf:
ATOM        11
            1   C8y C    -0.0655    0.5655
            2   C8y C    -0.0690   -0.2621
            3   N5x N     0.6552    0.9793
            4   C8x C    -0.7793    0.9828
            5   C8y C     0.6483   -0.6793
            6   C8x C    -0.7793   -0.6759
            7   C8x C     1.3724    0.5586
            8   C8x C    -1.5000    0.5655
            9   C8x C     1.3690   -0.2690
            10  O1a O     0.6448   -1.5035
            11  C8x C    -1.5000   -0.2621
BOND        12
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    6  11 2
            11    7   9 1
            12    8  11 1


entry: C06344
name: --- - 3-Methyl-quinolin-2,8-diol
formula: C10H9NO2
kcf:
ATOM        13
            1   C8y C    -0.2759    0.2897
            2   C8y C    -0.2793   -0.5414
            3   C8y C    -0.9931    0.7069
            4   N5x N     0.4448    0.7034
            5   C8x C     0.4379   -0.9552
            6   C8x C    -0.9931   -0.9517
            7   C8x C    -1.7103    0.2897
            8   O1a O    -0.9897    1.5310
            9   C8y C     1.1621    0.2828
            10  C8y C     1.1586   -0.5448
            11  C8x C    -1.7103   -0.5414
            12  O1a O     1.8793    0.6931
            13  C1a C     1.8690   -0.9621
BOND        14
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 2
            10    6  11 2
            11    9  12 1
            12   10  13 1
            13    7  11 1
            14    9  10 1


entry: C06345
name: --- - 3-Methyl-quinolin-2-ol
formula: C10H9NO
kcf:
ATOM        12
            1   C8y C    -0.3621   -0.4138
            2   C8y C    -0.3586    0.4172
            3   C8x C     0.3552   -0.8276
            4   C8x C    -1.0724   -0.8241
            5   N5x N     0.3621    0.8310
            6   C8x C    -1.0724    0.8345
            7   C8y C     1.0759   -0.4172
            8   C8x C    -1.7931   -0.4138
            9   C8y C     1.0793    0.4103
            10  C8x C    -1.7931    0.4172
            11  C1a C     1.7897   -0.8345
            12  O1a O     1.7966    0.8207
BOND        13
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     4   8 2
            8     5   9 2
            9     6  10 2
            10    7  11 1
            11    9  12 1
            12    7   9 1
            13    8  10 1


entry: C06346
formula: C16H17NO3
name:
--- 
- (R,S)-Norcoclaurine
- Norcoclaurine
- 6,7-Dihydroxy-1-[(4-hydroxyphenyl)methyl]-1,2,3,4- tetrahydroisoquinoline

kcf:
ATOM        20
            1   C8y C    -0.6448   -0.5724
            2   C1y C     0.0724   -0.1586
            3   C8y C    -0.6483   -1.4034
            4   C8x C    -1.3621   -0.1552
            5   C1b C     0.0759    0.6655
            6   N1x N     0.7897   -0.5793
            7   C8x C    -1.3621   -1.8138
            8   C1x C     0.0655   -1.8172
            9   C8y C    -2.0828   -0.5724
            10  C8y C     0.7931    1.0759
            11  C1x C     0.7862   -1.4103
            12  C8y C    -2.0828   -1.4034
            13  O1a O    -2.7966   -0.1621
            14  C8x C     1.5035    0.6586
            15  C8x C     0.7931    1.9000
            16  O1a O    -2.7966   -1.8172
            17  C8x C     2.2207    1.0690
            18  C8x C     1.5103    2.3069
            19  C8y C     2.2241    1.8931
            20  O1a O     2.9379    2.3034
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12    9  13 1
            13   10  14 2
            14   10  15 1
            15   12  16 1
            16   14  17 1
            17   15  18 2
            18   17  19 2
            19   19  20 1
            20    8  11 1
            21    9  12 1
            22   18  19 1


entry: C06347
formula: C16H17NO3
comment: Isoquinoline Alkaloids: Bisbenzylisoquinoline
name:
--- 
- (R)-Norcoclaurine
- 6,7-Dihydroxy-(1R)-[(4-hydroxyphenyl)methyl]-1,2,3,4- tetrahydroisoquinoline
- (+)-Demethylcoclaurine

kcf:
ATOM        20
            1   C8y C    -0.6448   -0.5724
            2   C1y C     0.0724   -0.1586
            3   C8y C    -0.6483   -1.4034
            4   C8x C    -1.3621   -0.1552
            5   C1b C     0.0759    0.6655
            6   N1x N     0.7897   -0.5793
            7   C8x C    -1.3621   -1.8138
            8   C1x C     0.0655   -1.8172
            9   C8y C    -2.0828   -0.5724
            10  C8y C     0.7931    1.0759
            11  C1x C     0.7862   -1.4103
            12  C8y C    -2.0828   -1.4034
            13  O1a O    -2.7966   -0.1621
            14  C8x C     1.5035    0.6586
            15  C8x C     0.7931    1.9000
            16  O1a O    -2.7966   -1.8172
            17  C8x C     2.2207    1.0690
            18  C8x C     1.5103    2.3069
            19  C8y C     2.2241    1.8931
            20  O1a O     2.9379    2.3034
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12    9  13 1
            13   10  14 2
            14   10  15 1
            15   12  16 1
            16   14  17 1
            17   15  18 2
            18   17  19 2
            19   19  20 1
            20    8  11 1
            21    9  12 1
            22   18  19 1


entry: C06348
formula: C17H19NO3
name:
--- 
- (R,S)-Coclaurine
- Coclaurine
- 6-Methoxy-7-hydroxy-1-[(4-hydroxyphenyl)methyl]-1,2,3,4- tetrahydroisoquinoline

kcf:
ATOM        21
            1   C8y C    -0.4793   -0.5069
            2   C1y C     0.2414   -0.0931
            3   C8y C    -0.4828   -1.3345
            4   C8x C    -1.1966   -0.0897
            5   C1b C     0.2448    0.7310
            6   N1x N     0.9586   -0.5138
            7   C8x C    -1.1966   -1.7483
            8   C1x C     0.2345   -1.7517
            9   C8y C    -1.9172   -0.5069
            10  C8y C     0.9621    1.1414
            11  C1x C     0.9552   -1.3414
            12  C8y C    -1.9172   -1.3345
            13  O1a O    -2.6310   -0.0931
            14  C8x C     1.6724    0.7241
            15  C8x C     0.9621    1.9655
            16  O2a O    -2.6310   -1.7483
            17  C8x C     2.3862    1.1345
            18  C8x C     1.6793    2.3759
            19  C1a C    -3.3448   -1.3379
            20  C8y C     2.3897    1.9586
            21  O1a O     3.1069    2.3690
BOND        23
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12    9  13 1
            13   10  14 2
            14   10  15 1
            15   12  16 1
            16   14  17 1
            17   15  18 2
            18   16  19 1
            19   17  20 2
            20   20  21 1
            21    8  11 1
            22    9  12 1
            23   18  20 1


entry: C06349
formula: C17H19NO3
name:
--- 
- (R)-Coclaurine
- 6-Methoxy-7-hydroxy-(1R)-[(4-hydroxyphenyl)methyl]-1,2,3,4- tetrahydroisoquinoline
- (R)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-7- isoquinolinol
- Machiline

kcf:
ATOM        21
            1   C8y C    -0.4793   -0.5069
            2   C1y C     0.2414   -0.0931
            3   C8y C    -0.4828   -1.3345
            4   C8x C    -1.1966   -0.0897
            5   C1b C     0.2448    0.7310
            6   N1x N     0.9586   -0.5138
            7   C8x C    -1.1966   -1.7483
            8   C1x C     0.2345   -1.7517
            9   C8y C    -1.9172   -0.5069
            10  C8y C     0.9621    1.1414
            11  C1x C     0.9552   -1.3414
            12  C8y C    -1.9172   -1.3345
            13  O1a O    -2.6310   -0.0931
            14  C8x C     1.6724    0.7241
            15  C8x C     0.9621    1.9655
            16  O2a O    -2.6310   -1.7483
            17  C8x C     2.3862    1.1345
            18  C8x C     1.6793    2.3759
            19  C1a C    -3.3448   -1.3379
            20  C8y C     2.3897    1.9586
            21  O1a O     3.1069    2.3690
BOND        23
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12    9  13 1
            13   10  14 2
            14   10  15 1
            15   12  16 1
            16   14  17 1
            17   15  18 2
            18   16  19 1
            19   17  20 2
            20   20  21 1
            21    8  11 1
            22    9  12 1
            23   18  20 1


entry: C06350
name: --- - (R,S)-Norlaudanosoline - Norlaudanosoline - Tetrahydropapaveroline
formula: C16H17NO4
kcf:
ATOM        21
            1   C8y C    -0.7828   -0.6103
            2   C1y C    -0.0690   -0.1966
            3   C8y C    -0.7828   -1.4345
            4   C8x C    -1.4966   -0.1966
            5   C1b C    -0.0690    0.6276
            6   N1x N     0.6483   -0.6103
            7   C8x C    -1.4966   -1.8448
            8   C1x C    -0.0690   -1.8448
            9   C8y C    -2.2138   -0.6103
            10  C8y C     0.6448    1.0414
            11  C1x C     0.6483   -1.4345
            12  C8y C    -2.2138   -1.4345
            13  O1a O    -2.9276   -0.1966
            14  C8x C     1.3621    0.6276
            15  C8x C     0.6448    1.8655
            16  O1a O    -2.9276   -1.8483
            17  C8y C     2.0759    1.0414
            18  C8x C     1.3621    2.2793
            19  C8y C     2.0759    1.8655
            20  O1a O     2.7897    0.6276
            21  O1a O     2.7897    2.2793
BOND        23
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12    9  13 1
            13   10  14 1
            14   10  15 2
            15   12  16 1
            16   14  17 2
            17   15  18 1
            18   17  19 1
            19   17  20 1
            20   19  21 1
            21    8  11 1
            22    9  12 1
            23   18  19 2


entry: C06351
name: --- - (R)-Norlaudanosoline - (R)-Tetrahydropapaveroline
formula: C16H17NO4
kcf:
ATOM        21
            1   C8y C    -0.7828    0.6103
            2   C1y C    -0.0690    0.1966
            3   C8y C    -0.7828    1.4345
            4   C8x C    -1.4966    0.1966
            5   C1b C    -0.0690   -0.6276
            6   N1x N     0.6483    0.6103
            7   C8x C    -1.4966    1.8448
            8   C1x C    -0.0690    1.8448
            9   C8y C    -2.2138    0.6103
            10  C8y C     0.6448   -1.0414
            11  C1x C     0.6483    1.4345
            12  C8y C    -2.2138    1.4345
            13  O1a O    -2.9276    0.1966
            14  C8x C     1.3621   -0.6276
            15  C8x C     0.6448   -1.8655
            16  O1a O    -2.9276    1.8483
            17  C8y C     2.0759   -1.0414
            18  C8x C     1.3621   -2.2793
            19  C8y C     2.0759   -1.8655
            20  O1a O     2.7897   -0.6276
            21  O1a O     2.7897   -2.2793
BOND        23
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1 #Down
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12    9  13 1
            13   10  14 1
            14   10  15 2
            15   12  16 1
            16   14  17 2
            17   15  18 1
            18   17  19 1
            19   17  20 1
            20   19  21 1
            21    8  11 1
            22    9  12 1
            23   18  19 2


entry: C06352
name: --- - 4-O-Methyl-myo-inositol - 1D-4-O-Methyl-myo-inositol
formula: C7H14O6
kcf:
ATOM        13
            1   C1y C    -0.0483   -0.6690
            2   C1y C     0.6655   -0.2483
            3   C1y C    -0.7724   -0.2655
            4   O2a O    -0.0414   -1.4966
            5   C1y C     0.6586    0.5793
            6   O1a O     1.3862   -0.6552
            7   C1y C    -0.7793    0.5655
            8   O1a O    -1.4862   -0.6862
            9   C1a C     0.6828   -1.9035
            10  C1y C    -0.0655    0.9897
            11  O1a O     1.3724    1.0000
            12  O1a O    -1.5035    0.9759
            13  O1a O    -0.0724    1.8172
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    7  12 1 #Up
            12   10  13 1 #Up
            13    7  10 1


entry: C06353
name: --- - 6-O-Methyl-myo-inositol - 1D-6-O-Methyl-myo-inositol
formula: C7H14O6
kcf:
ATOM        13
            1   C1y C    -0.6103    0.2793
            2   C1y C     0.1034    0.7034
            3   C1y C    -0.6034   -0.5517
            4   O2a O    -1.3345    0.6897
            5   C1y C     0.8276    0.2931
            6   O1a O     0.0966    1.5345
            7   C1y C     0.1207   -0.9552
            8   O1a O    -1.3172   -0.9724
            9   C1a C    -1.3414    1.5138
            10  C1y C     0.8345   -0.5345
            11  O1a O     1.5414    0.7172
            12  O1a O     0.1276   -1.7828
            13  O1a O     1.5552   -0.9414
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    7  12 1 #Down
            12   10  13 1 #Up
            13    7  10 1


entry: C06354
name: --- - Benzophenone - Diphenyl ketone
formula: C13H10O
kcf:
ATOM        14
            1   C8y C    -0.7172    0.2379
            2   C5a C     0.0000    0.6517
            3   C8x C    -0.7172   -0.5897
            4   C8x C    -1.4345    0.6517
            5   C8y C     0.7207    0.2379
            6   O5a O     0.0000    1.4793
            7   C8x C    -1.4345   -1.0069
            8   C8x C    -2.1552    0.2379
            9   C8x C     0.7138   -0.5897
            10  C8x C     1.4345    0.6517
            11  C8x C    -2.1552   -0.5897
            12  C8x C     1.4345   -1.0069
            13  C8x C     2.1517    0.2379
            14  C8x C     2.1517   -0.5931
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     4   8 1
            8     5   9 2
            9     5  10 1
            10    7  11 1
            11    9  12 1
            12   10  13 2
            13   12  14 2
            14    8  11 2
            15   13  14 1


entry: C06355
name: --- - 2,3',4,6-Tetrahydroxybenzophenone
formula: C13H10O5
kcf:
ATOM        18
            1   C8y C    -0.6379    0.2310
            2   C5a C     0.0793    0.6448
            3   C8y C    -0.6379   -0.5966
            4   C8y C    -1.3552    0.6448
            5   C8y C     0.8000    0.2310
            6   O5a O     0.0828    1.4724
            7   C8x C    -1.3552   -1.0138
            8   O1a O     0.0759   -1.0103
            9   C8x C    -2.0759    0.2310
            10  O1a O    -1.3517    1.4690
            11  C8x C     1.5138    0.6448
            12  C8x C     0.7966   -0.5966
            13  C8y C    -2.0759   -0.5966
            14  C8y C     2.2345    0.2310
            15  C8x C     1.5138   -1.0138
            16  O1a O    -2.7897   -1.0103
            17  C8x C     2.2310   -0.6000
            18  O1a O     2.9483    0.6448
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 1
            11    5  12 2
            12    7  13 1
            13   11  14 2
            14   12  15 1
            15   13  16 1
            16   14  17 1
            17   14  18 1
            18    9  13 2
            19   15  17 2


entry: C06356
name: --- - 2,4,6-Trihydroxybenzophenone
formula: C13H10O4
kcf:
ATOM        17
            1   C8y C    -0.4655    0.2690
            2   C5a C     0.2552    0.6828
            3   C8y C    -0.4655   -0.5586
            4   C8y C    -1.1793    0.6828
            5   C8y C     0.9724    0.2690
            6   O5a O     0.2552    1.5103
            7   C8x C    -1.1793   -0.9759
            8   O1a O     0.2517   -0.9724
            9   C8x C    -1.9000    0.2690
            10  O1a O    -1.1793    1.5069
            11  C8x C     0.9690   -0.5586
            12  C8x C     1.6897    0.6828
            13  C8y C    -1.9000   -0.5586
            14  C8x C     1.6862   -0.9759
            15  C8x C     2.4069    0.2690
            16  O1a O    -2.6172   -0.9724
            17  C8x C     2.4069   -0.5621
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1
            10    5  11 2
            11    5  12 1
            12    7  13 1
            13   11  14 1
            14   12  15 2
            15   13  16 1
            16   14  17 2
            17    9  13 2
            18   15  17 1


entry: C06357
name: --- - Alkyl cinnamate
formula: C9H7O2R
kcf:
ATOM        12
            1   C8y C     0.4138   -0.5207
            2   C2b C     0.4172    0.3069
            3   C8x C    -0.3034   -0.9276
            4   C8x C     1.1310   -0.9345
            5   C2b C    -0.2966    0.7276
            6   C8x C    -0.3069   -1.7586
            7   C8x C     1.1241   -1.7655
            8   C7a C    -0.2931    1.5552
            9   C8x C     0.4034   -2.1759
            10  O7a O    -1.0069    1.9724
            11  O7a O     0.4241    1.9655
            12  R   R    -1.7207    1.5621
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     6   9 2
            9     8  10 1
            10    8  11 2
            11   10  12 1
            12    7   9 1


entry: C06358
name: --- - Methyl cinnamate
formula: C10H10O2
kcf:
ATOM        12
            1   C8y C     0.4138   -0.5207
            2   C2b C     0.4172    0.3069
            3   C8x C    -0.3034   -0.9276
            4   C8x C     1.1310   -0.9345
            5   C2b C    -0.2966    0.7276
            6   C8x C    -0.3069   -1.7586
            7   C8x C     1.1241   -1.7655
            8   C7a C    -0.2931    1.5552
            9   C8x C     0.4034   -2.1759
            10  O7a O    -1.0069    1.9724
            11  O7a O     0.4241    1.9655
            12  C1a C    -1.7241    1.5655
BOND        12
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     6   9 2
            9     8  10 1
            10    8  11 2
            11   10  12 1
            12    7   9 1


entry: C06359
name: --- - Ethyl cinnamate
formula: C11H12O2
kcf:
ATOM        13
            1   C8y C     0.6000   -0.6759
            2   C2b C     0.6069    0.1517
            3   C8x C     1.3138   -1.1000
            4   C8x C    -0.1172   -1.0862
            5   C2b C    -0.1034    0.5759
            6   C8x C     1.3069   -1.9276
            7   C8x C    -0.1241   -1.9172
            8   C7a C    -0.0966    1.4034
            9   C8x C     0.5862   -2.3345
            10  O7a O    -0.8103    1.8241
            11  O7a O     0.6207    1.8103
            12  C1b C    -1.5310    1.4207
            13  C1a C    -2.2414    1.8414
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     6   9 1
            9     8  10 1
            10    8  11 2
            11   10  12 1
            12   12  13 1
            13    7   9 2


entry: C06360
name: --- - Propyl cinnamate
formula: C12H14O2
kcf:
ATOM        14
            1   C8y C     0.6586   -1.0414
            2   C2b C     0.6655   -0.2103
            3   C8x C    -0.0552   -1.4448
            4   C8x C     1.3759   -1.4517
            5   C2b C    -0.0483    0.2103
            6   C8x C    -0.0621   -2.2759
            7   C8x C     1.3724   -2.2828
            8   C7a C    -0.0448    1.0379
            9   C8x C     0.6517   -2.6966
            10  O7a O    -0.7621    1.4552
            11  O7a O     0.6724    1.4483
            12  C1b C    -0.7586    2.2793
            13  C1b C    -1.4724    2.6931
            14  C1a C    -2.1897    2.2862
BOND        14
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     6   9 2
            9     8  10 1
            10    8  11 2
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14    7   9 1


entry: C06361
name: --- - Anthocyanidin-3,5-diglucoside
formula: C27H29O15R2
kcf:
ATOM        44
            1   C8y C    -0.4586    1.2828
            2   C8y C    -0.4586    0.4276
            3   C8y C    -1.1931    1.8035
            4   O2x O     0.2621    1.6690 #+
            5   C8x C     0.2586    0.0172
            6   O2a O    -1.1552    0.0207
            7   C8x C    -1.8931    1.3828
            8   C8x C    -1.2103    2.6103
            9   C8y C     0.9759    1.2517
            10  C8y C     0.9759    0.4310
            11  C1y C    -1.8138   -0.3690
            12  C8y C    -2.6000    1.7655
            13  C8y C    -1.9207    3.0035
            14  C8x C     1.6897    1.6586
            15  C8y C     1.6897    0.0138
            16  O2x O    -2.5241    0.0414
            17  C1y C    -1.8138   -1.1897
            18  C8y C    -2.6172    2.5828
            19  R   R    -3.2966    1.3483
            20  R   R    -1.9345    3.8172
            21  C8y C     2.3931    1.2517
            22  O2a O     1.6931   -0.7966
            23  C8x C     2.3931    0.4310
            24  C1y C    -3.2345   -0.3690
            25  C1y C    -2.5241   -1.6000
            26  O1a O    -0.9586   -1.6448
            27  O1a O    -3.3310    2.9793
            28  O1a O     3.0966    1.6586
            29  C1y C     2.4000   -1.2034
            30  C1y C    -3.2345   -1.1897
            31  C1b C    -3.9483    0.0414
            32  O1a O    -2.5276   -2.4310
            33  O2x O     3.1034   -0.7897
            34  C1y C     2.4000   -2.0172
            35  O1a O    -3.9483   -1.6000
            36  O1a O    -4.6586   -0.3655
            37  C1y C     3.8138   -1.1966
            38  C1y C     3.1069   -2.4241
            39  O1a O     1.6965   -2.4276
            40  C1y C     3.8172   -2.0138
            41  C1b C     4.5207   -0.7862
            42  O1a O     3.1276   -3.2966
            43  O1a O     4.5276   -2.5069
            44  O1a O     5.3138   -1.2690
BOND        48
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12    8  13 1
            13    9  14 1
            14   10  15 1
            15   11  16 1
            16   11  17 1
            17   12  18 1
            18   12  19 1
            19   13  20 1
            20   14  21 2
            21   15  22 1
            22   15  23 2
            23   16  24 1
            24   17  25 1
            25   17  26 1 #Down
            26   18  27 1
            27   21  28 1
            28   22  29 1
            29   24  30 1
            30   24  31 1 #Up
            31   25  32 1 #Up
            32   29  33 1
            33   29  34 1
            34   30  35 1 #Down
            35   31  36 1
            36   33  37 1
            37   34  38 1
            38   34  39 1 #Up
            39   37  40 1
            40   37  41 1 #Down
            41   38  42 1 #Down
            42   40  43 1 #Up
            43   41  44 1
            44    9  10 2
            45   13  18 2
            46   21  23 1
            47   25  30 1
            48   38  40 1


entry: C06364
name: --- - 1,2-Diacyl-3-O-(alpha-D-glucopyranosyl)-sn-glycerol
formula: C11H16O10R2
kcf:
ATOM        23
            1   C1y C    -0.5655   -0.4724
            2   O2x O    -1.2759   -0.0552
            3   C1y C    -0.5621   -1.2931
            4   O2a O     0.1517   -0.0586
            5   C1y C    -1.9897   -0.4690
            6   C1y C    -1.2759   -1.7069
            7   O1a O     0.1517   -1.7035
            8   C1b C     0.1517    0.7690
            9   C1y C    -1.9897   -1.2931
            10  C1b C    -2.7069   -0.0552
            11  O1a O    -1.2759   -2.5310
            12  C1c C     0.8690    1.1862
            13  O1a O    -2.7069   -1.7069
            14  O1a O    -3.4207   -0.4690
            15  C1b C     0.8690    2.0172
            16  O7a O     1.5862    0.7690
            17  O7a O     1.5862    2.4310
            18  C7a C     1.5862   -0.0586
            19  C7a C     2.3069    2.0172
            20  O7a O     0.8690   -0.4724
            21  R   R     2.3069   -0.4724
            22  O7a O     2.3069    1.1862
            23  R   R     3.0241    2.4310
BOND        23
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1 #Up
            11    8  12 1
            12    9  13 1 #Down
            13   10  14 1
            14   12  15 1
            15   12  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 2
            20   18  21 1
            21   19  22 2
            22   19  23 1
            23    6   9 1


entry: C06365
formula: C17H26O15R2
name:
--- 
- Glc-alpha1->2Glc-alpha1->3acyl2Gro
- Glcalpha1->2Glcalpha1->3acyl2Gro
- 1,2-Diacyl-3-O-(alpha-D-glucopyranosyl(1->2)-O-alpha-D- glucopyranosyl)sn-glycerol

kcf:
ATOM        34
            1   C1y C    -0.6138   -0.0862
            2   C1y C    -0.6138    0.7345
            3   O2a O     0.1000   -0.5000
            4   C1y C    -1.3276   -0.5000
            5   O2x O    -1.3276    1.1517
            6   O2a O     0.1000    1.1483
            7   C1y C     0.1034   -1.3241
            8   C1y C    -2.0414   -0.0862
            9   O1a O    -1.3276   -1.3241
            10  C1y C    -2.0414    0.7379
            11  C1b C     0.1000    1.9759
            12  O2x O    -0.6069   -1.7345
            13  C1y C     0.8207   -1.7310
            14  O1a O    -2.7552   -0.5000
            15  C1b C    -2.7552    1.1517
            16  C1c C     0.8207    2.3931
            17  C1y C    -0.6069   -2.5586
            18  C1y C     0.8207   -2.5586
            19  O1a O     1.5345   -1.3172
            20  O1a O    -3.4724    0.7379
            21  C1b C     0.8207    3.2207
            22  O7a O     1.5345    1.9759
            23  C1y C     0.1069   -2.9724
            24  C1b C    -1.3207   -2.9724
            25  O1a O     1.5379   -2.9690
            26  O7a O     1.5345    3.6379
            27  C7a C     1.5345    1.1483
            28  O1a O     0.1103   -3.7966
            29  O1a O    -1.3207   -3.7966
            30  C7a C     2.2552    3.2207
            31  O7a O     0.8207    0.7345
            32  R   R     2.2552    0.7345
            33  O7a O     2.2552    2.3931
            34  R   R     2.9724    3.6379
BOND        35
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Up
            15   11  16 1
            16   12  17 1
            17   13  18 1
            18   13  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   16  22 1
            22   17  23 1
            23   17  24 1 #Up
            24   18  25 1 #Up
            25   21  26 1
            26   22  27 1
            27   23  28 1 #Down
            28   24  29 1
            29   26  30 1
            30   27  31 2
            31   27  32 1
            32   30  33 2
            33   30  34 1
            34    8  10 1
            35   18  23 1


entry: C06366
name: --- - Homospermidine - sym-Homospermidine
formula: C8H21N3
kcf:
ATOM        11
            1   N1b N     0.0000    0.2241
            2   C1b C    -0.7172   -0.1862
            3   C1b C     0.7172   -0.1862
            4   C1b C    -1.4379    0.2241
            5   C1b C     1.4379    0.2241
            6   C1b C    -2.1552   -0.1862
            7   C1b C     2.1552   -0.1862
            8   C1b C    -2.8690    0.2241
            9   C1b C     2.8690    0.2241
            10  N1a N    -3.5897   -0.1862
            11  N1a N     3.5897   -0.1862
BOND        10
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1


entry: C06367
name: --- - 1-Carboxyvinyl carboxyphosphonate - Carboxyphosphonoenolpyruvate
formula: C4H5O7P
kcf:
ATOM        12
            1   P1b P    17.0072  -14.9316
            2   O2b O    16.1839  -14.9281
            3   C6a C    17.8374  -14.9316
            4   O1c O    17.0003  -15.7625
            5   O3b O    17.0003  -14.1125
            6   C2c C    15.4655  -14.5259
            7   C6a C    15.4655  -13.6949
            8   C2a C    14.7547  -14.9316
            9   O6a O    16.1839  -13.2850
            10  O6a O    14.7513  -13.2850
            11  O6a O    18.2525  -14.2151
            12  O6a O    18.2525  -15.6523
BOND        11
            1     1   3 1
            2     1   4 1
            3     1   5 2
            4     2   6 1
            5     6   7 1
            6     6   8 2
            7     7   9 1
            8     7  10 2
            9     3  11 2
            10    1   2 1
            11    3  12 1


entry: C06368
name: --- - 3-(Hydrohydroxyphosphoryl)pyruvate - (Hydroxyphosphinyl)pyruvate
formula: C3H5O5P
kcf:
ATOM        9
            1   P1a P    17.0530  -14.4983
            2   O1c O    17.0461  -15.3208
            3   O3b O    17.0461  -13.6792
            4   C1b C    16.2208  -14.4958
            5   C5a C    15.5083  -14.0792
            6   C6a C    14.7917  -14.4958
            7   O5a O    15.5000  -13.2500
            8   O6a O    14.7875  -15.3208
            9   O6a O    14.0768  -14.0800
BOND        8
            1     4   5 1
            2     1   2 1
            3     5   6 1
            4     1   3 2
            5     5   7 2
            6     6   8 2
            7     1   4 1
            8     6   9 1


entry: C06369
name: --- - 2-Deoxy-D-glucose 6-phosphate
formula: C6H13O8P
kcf:
ATOM        15
            1   P1b P    -1.9414    0.3448
            2   O2b O    -1.0828    0.3310
            3   O1c O    -2.6828    0.1241
            4   O1c O    -1.5241   -0.3586
            5   O3b O    -1.9414    1.1966
            6   C1b C    -0.3690    0.7448
            7   C1y C     0.3448    0.3310
            8   C1y C     0.3448   -0.4931
            9   O2x O     1.0621    0.7448
            10  C1y C     1.0621   -0.9069
            11  O1a O    -0.3690   -0.9069
            12  C1y C     1.7724    0.3310
            13  C1x C     1.7724   -0.4931
            14  O1a O     1.0621   -1.7310
            15  O1a O     2.4897    0.7414
BOND        15
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Down
            11    9  12 1
            12   10  13 1
            13   10  14 1 #Up
            14   12  15 1 #Either
            15   12  13 1


entry: C06370
name: --- - alpha-D-Glucuronoside
formula: C6H9O7R
kcf:
ATOM        14
            1   C1y C    -0.6138    0.3552
            2   O2x O     0.1034    0.7655
            3   C1y C    -0.6138   -0.4724
            4   C6a C    -1.3276    0.7655
            5   C1y C     0.8172    0.3552
            6   C1y C     0.1034   -0.8828
            7   O1a O    -1.3276   -0.8828
            8   O6a O    -2.0414    0.3552
            9   O6a O    -1.3276    1.5931
            10  C1y C     0.8172   -0.4724
            11  O2a O     1.5310    0.7655
            12  O1a O     0.1034   -1.7103
            13  O1a O     1.5310   -0.8828
            14  R   R     2.2448    0.3517
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1 #Up
            12   10  13 1 #Down
            13   11  14 1
            14    6  10 1


entry: C06371
name: --- - Lacto-N-tetraose
formula: C26H45NO21
kcf:
ATOM        48
            1   C1y C     4.0358  -12.2125
            2   C1y C     4.0392  -13.0366
            3   O2a O     4.7496  -11.7987
            4   O2x O     3.3220  -11.8022
            5   C1y C     3.3254  -13.4470
            6   N1b N     4.7530  -13.4504
            7   C1y C     4.7496  -10.9746
            8   C1y C     2.6082  -12.2159
            9   O2a O     3.3254  -14.2746
            10  C1y C     2.6116  -13.0401
            11  C5a C     4.7530  -14.2746
            12  C1y C     5.4634  -10.5642
            13  C1y C     4.0323  -10.5677
            14  C1b C     1.8944  -11.8056
            15  C1y C     2.6082  -14.6884
            16  O1a O     1.8978  -13.4573
            17  C1a C     5.4668  -14.6884
            18  O5a O     4.0392  -14.6884
            19  C1y C     5.4599   -9.7401
            20  O1a O     6.1772  -10.9746
            21  C1y C     4.0323   -9.7401
            22  O1a O     3.3220  -10.9815
            23  O1a O     1.1806  -12.2194
            24  O2x O     1.8875  -14.2746
            25  C1y C     2.6082  -15.5159
            26  O2a O     6.1737   -9.3228
            27  O2x O     4.7461   -9.3263
            28  C1b C     3.3151   -9.3297
            29  C1y C     1.1772  -14.6884
            30  C1y C     1.8875  -15.9332
            31  O1a O     3.3254  -15.9332
            32  C1y C     6.8841   -8.7159
            33  O1a O     2.6013   -9.7435
            34  C1y C     1.1772  -15.5159
            35  C1b C     0.4634  -14.2746
            36  O1a O     1.8944  -16.7608
            37  C1y C     7.5944   -9.1297
            38  C1y C     6.8841   -7.8999
            39  O1a O     0.4634  -15.9332
            40  O1a O    -0.1711  -14.8125
            41  C1y C     8.3116   -8.7194
            42  O1a O     7.5909   -9.9573
            43  O2x O     7.6013   -7.4852
            44  C1y C     8.3151   -7.8964
            45  O1a O     9.0254   -9.1366
            46  O1a O     9.0289   -7.4901
            47  C1b C     6.1695   -7.4876
            48  O1a O     5.4500   -7.8958
BOND        51
            1     1   3 1 #Up
            2     1   4 1
            3     2   5 1
            4     2   6 1 #Down
            5     7   3 1 #Up
            6     4   8 1
            7     5   9 1 #Up
            8     5  10 1
            9     6  11 1
            10    7  12 1
            11    7  13 1
            12    8  14 1 #Up
            13   15   9 1 #Up
            14   10  16 1 #Down
            15   11  17 1
            16   11  18 2
            17   12  19 1
            18   12  20 1 #Down
            19   13  21 1
            20   13  22 1 #Up
            21   14  23 1
            22   15  24 1
            23   15  25 1
            24   19  26 1 #Up
            25   19  27 1
            26   21  28 1 #Up
            27   24  29 1
            28   25  30 1
            29   25  31 1 #Down
            30   32  26 1 #Down
            31   28  33 1
            32   29  34 1
            33   29  35 1 #Up
            34   30  36 1 #Up
            35   32  37 1
            36   32  38 1
            37   34  39 1 #Up
            38   35  40 1
            39   37  41 1
            40   37  42 1 #Up
            41   38  43 1
            42   41  44 1
            43   41  45 1 #Down
            44   44  46 1 #Either
            45    8  10 1
            46   21  27 1
            47   30  34 1
            48   43  44 1
            49   38  47 1 #Up
            50    1   2 1
            51   47  48 1


entry: C06372
formula: C14H25NO11
name:
--- 
- Lacto-N-biose
- beta-D-Gal-(1->3)-D-GlcNAc
- beta-D-Galactopyranosyl-(1->3)-N-acetyl-D-glucosamine

kcf:
ATOM        26
            1   C1y C     0.6586    0.5793
            2   C1y C     1.3724    0.9897
            3   O2a O     0.6586   -0.2448
            4   C1y C    -0.0552    0.9862
            5   C1y C     1.3724    1.8138
            6   N1b N     2.0862    0.5793
            7   C1y C    -0.0552   -0.6621
            8   C1y C    -0.0586    1.8138
            9   O1a O    -0.7690    0.5724
            10  O2x O     0.6552    2.2276
            11  O1a O     2.0862    2.2310
            12  C5a C     2.0862   -0.2483
            13  O2x O    -0.7793   -0.2448
            14  C1y C    -0.0552   -1.4897
            15  C1b C    -0.7724    2.2241
            16  C1a C     2.8000   -0.6586
            17  O5a O     1.3724   -0.6586
            18  C1y C    -1.4897   -0.6621
            19  C1y C    -0.7793   -1.9035
            20  O1a O     0.6586   -1.9035
            21  O1a O    -1.4862    1.8103
            22  C1y C    -1.4897   -1.4897
            23  C1b C    -2.2034   -0.2448
            24  O1a O    -0.7724   -2.7310
            25  O1a O    -2.2034   -1.9035
            26  O1a O    -2.8379   -0.7828
BOND        27
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     7   3 1 #Up
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 1 #Either
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1 #Up
            15   12  16 1
            16   12  17 2
            17   13  18 1
            18   14  19 1
            19   14  20 1 #Down
            20   15  21 1
            21   18  22 1
            22   18  23 1 #Up
            23   19  24 1 #Up
            24   22  25 1 #Up
            25   23  26 1
            26    8  10 1
            27   19  22 1


entry: C06373
name: --- - beta-D-Gal-(1->4)-D-Glc
formula: C12H22O11
kcf:
ATOM        23
            1   C1y C     5.4932  -11.2055
            2   O2a O     4.7863  -11.8089
            3   C1y C     6.1967  -11.6193
            4   C1y C     5.4932  -10.3814
            5   C1y C     4.0725  -12.2227
            6   C1y C     6.9105  -11.2089
            7   O1a O     6.1932  -12.4400
            8   O2x O     6.2036   -9.9779
            9   O2x O     3.3622  -11.8124
            10  C1y C     4.0725  -13.0434
            11  C1y C     6.9139  -10.3882
            12  O1a O     7.6174  -11.6227
            13  C1y C     2.6518  -12.2262
            14  C1y C     3.3656  -13.4503
            15  O1a O     4.7863  -13.4503
            16  O1a O     7.6243   -9.9814
            17  C1y C     2.6518  -13.0469
            18  C1b C     1.9415  -11.8124
            19  O1a O     3.3656  -14.2710
            20  O1a O     1.9449  -13.4572
            21  O1a O     1.2311  -12.2262
            22  C1b C     4.7802   -9.9664
            23  O1a O     4.1917  -10.5458
BOND        24
            1     1   3 1
            2     1   4 1
            3     5   2 1 #Up
            4     3   6 1
            5     3   7 1 #Up
            6     4   8 1
            7     5   9 1
            8     5  10 1
            9     6  11 1
            10    6  12 1 #Down
            11    9  13 1
            12   10  14 1
            13   10  15 1 #Down
            14   11  16 1 #Either
            15   13  17 1
            16   13  18 1 #Up
            17   14  19 1 #Up
            18   17  20 1 #Up
            19   18  21 1
            20    8  11 1
            21   14  17 1
            22    4  22 1 #Up
            23    1   2 1 #Down
            24   22  23 1


entry: C06374
name: --- - Phthalylamide - Phthalyl (N substituted) amide
formula: C8H6NO3R
kcf:
ATOM        13
            1   C8y C    -0.2724   -0.3517
            2   C8y C    -0.2724    0.4793
            3   C5a C     0.4414   -0.7690
            4   C8x C    -0.9897   -0.7690
            5   C8x C    -0.9897    0.8897
            6   C6a C     0.4414    0.8897
            7   N1b N     1.1552   -0.3414
            8   O5a O     0.4345   -1.5931
            9   C8x C    -1.7103   -0.3517
            10  C8x C    -1.7103    0.4793
            11  O6a O     1.1586    0.4759
            12  O6a O     0.4414    1.7207
            13  R   R     1.8724   -0.7586
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 2
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    7  13 1
            13    9  10 2


entry: C06375
name: --- - Substituted amine
formula: NH2R
kcf:
ATOM        2
            1   N1a N     0.4138    0.0000
            2   R   R    -0.4138    0.0000
BOND        1
            1     1   2 1


entry: C06376
name: --- - N-Acetyl-D-galactosamine 6-phosphate
formula: C8H16NO9P
kcf:
ATOM        19
            1   C1y C     1.2517   -0.1276
            2   C1y C     0.5379   -0.5379
            3   C1y C     1.2483    0.6966
            4   N1b N     1.9655   -0.5414
            5   C1y C    -0.1759   -0.1310
            6   O1a O     0.5379   -1.3621
            7   O2x O     0.5345    1.1103
            8   O1a O     1.9621    1.1103
            9   C5a C     1.9655   -1.3655
            10  C1y C    -0.1793    0.6931
            11  O1a O    -0.8897   -0.5448
            12  C1a C     2.6793   -1.7759
            13  O5a O     1.2517   -1.7759
            14  C1b C    -0.8931    1.1069
            15  O2b O    -1.6069    0.6931
            16  P1b P    -2.4655    0.7069
            17  O1c O    -3.2069    0.4862
            18  O1c O    -2.0483    0.0034
            19  O3b O    -2.4655    1.5586
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Down
            11    9  12 1
            12    9  13 2
            13   10  14 1 #Up
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 1
            18   16  19 2
            19    7  10 1


entry: C06377
name: --- - D-Galactosamine 6-phosphate
formula: C6H14NO8P
kcf:
ATOM        16
            1   P1b P    -2.1069    0.4000
            2   O2b O    -1.2448    0.3862
            3   O1c O    -2.8552    0.1828
            4   O1c O    -1.6897   -0.3069
            5   O3b O    -2.1069    1.2586
            6   C1b C    -0.5276    0.8000
            7   C1y C     0.1931    0.3897
            8   C1y C     0.1931   -0.4379
            9   O2x O     0.9069    0.8034
            10  C1y C     0.9103   -0.8517
            11  O1a O    -0.5241   -0.8586
            12  C1y C     1.6241    0.3931
            13  C1y C     1.6276   -0.4345
            14  O1a O     0.9103   -1.6793
            15  O1a O     2.3448    0.8069
            16  N1a N     2.3448   -0.8517
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     7   6 1 #Up
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1 #Down
            11    9  12 1
            12   10  13 1
            13   10  14 1 #Up
            14   12  15 1 #Either
            15   13  16 1 #Down
            16   12  13 1


entry: C06378
name: --- - N-Acyl-D-amino acid
formula: C3H3NO3R2
kcf:
ATOM        9
            1   C1c C     0.5586    0.3241
            2   N1b N     0.5586   -0.5069
            3   C6a C    -0.1621    0.7345
            4   R   R     1.2759    0.7345
            5   C5a C    -0.1621   -0.9207
            6   O6a O    -0.8759    0.3241
            7   O6a O    -0.1621    1.5655
            8   O5a O    -0.8759   -0.5069
            9   R   R    -0.1621   -1.7517
BOND        8
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 2
            8     5   9 1


entry: C06379
name: --- - N-Acyl-D-glutamate
formula: C6H8NO5R
kcf:
ATOM        13
            1   C1c C    -0.2759    0.0966
            2   C1b C     0.4448    0.5103
            3   N1b N    -0.2759   -0.7310
            4   C6a C    -0.9931    0.5103
            5   C1b C     1.1586    0.0966
            6   C5a C    -0.9931   -1.1483
            7   O6a O    -1.7069    0.0966
            8   O6a O    -0.9931    1.3414
            9   C6a C     1.8724    0.5069
            10  O5a O    -1.7069   -0.7310
            11  R   R    -0.9931   -1.9759
            12  O6a O     2.5862    0.0931
            13  O6a O     1.8759    1.3310
BOND        12
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     6  10 2
            10    6  11 1
            11    9  12 1
            12    9  13 2


entry: C06380
name: --- - N-Acyl-D-aspartate
formula: C5H6NO5R
kcf:
ATOM        12
            1   C1c C     0.0000    0.2793
            2   C1b C     0.7207    0.6897
            3   N1b N     0.0000   -0.5517
            4   C6a C    -0.7172    0.6897
            5   C6a C     1.4345    0.2759
            6   C5a C    -0.7172   -0.9690
            7   O6a O    -1.4310    0.2793
            8   O6a O    -0.7172    1.5207
            9   O6a O     2.1483    0.6862
            10  O6a O     1.4310   -0.5483
            11  O5a O    -1.4310   -0.5517
            12  R   R    -0.7172   -1.7966
BOND        11
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 2
            10    6  11 2
            11    6  12 1


entry: C06381
name: --- - Methylenediurea
formula: C3H8N4O2
kcf:
ATOM        9
            1   C5a C    -1.4379    0.0000
            2   N1b N    -0.7172   -0.4138
            3   N1a N    -2.1552   -0.4138
            4   O5a O    -1.4379    0.8276
            5   C1b C     0.0000    0.0000
            6   N1b N     0.7172   -0.4138
            7   C5a C     1.4379    0.0000
            8   N1a N     2.1552   -0.4138
            9   O5a O     1.4379    0.8276
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 2


entry: C06382
name: --- - N-(Carboxyaminomethyl)urea
formula: C3H7N3O3
kcf:
ATOM        9
            1   C5a C    -1.4379    0.0000
            2   N1b N    -0.7172   -0.4138
            3   N1a N    -2.1552   -0.4138
            4   O5a O    -1.4379    0.8276
            5   C1b C     0.0000    0.0000
            6   N1b N     0.7172   -0.4138
            7   C6a C     1.4379    0.0000
            8   O6a O     2.1552   -0.4138
            9   O6a O     1.4379    0.8276
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 2


entry: C06383
name: --- - N-(Aminomethyl)urea
formula: C2H7N3O
kcf:
ATOM        6
            1   N1b N     0.1207   -0.3448
            2   C5a C    -0.6000    0.0690
            3   C1b C     0.8379    0.0690
            4   N1a N    -1.3172   -0.3448
            5   O5a O    -0.6000    0.8966
            6   N1a N     1.5586   -0.3448
BOND        5
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1


entry: C06384
name: --- - N-(Hydroxymethyl)urea
formula: C2H6N2O2
kcf:
ATOM        6
            1   N1b N     0.1207   -0.3448
            2   C5a C    -0.6000    0.0690
            3   C1b C     0.8379    0.0690
            4   N1a N    -1.3172   -0.3448
            5   O5a O    -0.6000    0.8966
            6   O1a O     1.5586   -0.3448
BOND        5
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1


entry: C06385
name: --- - Dimethylenetriurea
formula: C5H12N6O3
kcf:
ATOM        14
            1   C5a C     0.0034   -0.0034
            2   N1b N    -0.7138   -0.4138
            3   N1b N     0.7241   -0.4138
            4   O5a O     0.0034    0.8276
            5   C1b C    -1.4345   -0.0034
            6   C1b C     1.4379    0.0000
            7   N1b N    -2.1517   -0.4138
            8   N1b N     2.1517   -0.4103
            9   C5a C    -2.8690   -0.0034
            10  C5a C     2.8655    0.0034
            11  N1a N    -3.5897   -0.4138
            12  O5a O    -2.8690    0.8276
            13  N1a N     3.5793   -0.4069
            14  O5a O     2.8621    0.8276
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
            12   10  13 1
            13   10  14 2


entry: C06386
name: --- - Trimethylenetetraurea
formula: C7H16N8O4
kcf:
ATOM        19
            1   C5a C    -1.4276   -0.0034
            2   N1b N    -0.7069   -0.4172
            3   N1b N    -2.1448   -0.4172
            4   O5a O    -1.4276    0.8241
            5   C1b C     0.0069   -0.0034
            6   C1b C    -2.8655   -0.0034
            7   N1b N     0.7207   -0.4138
            8   N1b N    -3.5828   -0.4172
            9   C5a C     1.4345    0.0000
            10  C5a C    -4.3000   -0.0034
            11  N1b N     2.1483   -0.4103
            12  O5a O     1.4310    0.8241
            13  N1a N    -5.0207   -0.4172
            14  O5a O    -4.3000    0.8241
            15  C1b C     2.8621    0.0034
            16  N1b N     3.5793   -0.4069
            17  C5a C     4.2931    0.0069
            18  N1a N     5.0069   -0.4034
            19  O5a O     4.2897    0.8310
BOND        18
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
            12   10  13 1
            13   10  14 2
            14   11  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   17  19 2


entry: C06387
name: --- - 4-Chlorobenzoyl-CoA
formula: C28H39ClN7O17P3S
kcf:
ATOM        57
            1   N4y N     0.2172    2.7828
            2   C1y C    -0.0793    1.5448
            3   C8y C    -1.0345    2.7828
            4   C8x C     0.2172    3.5069
            5   C1y C    -0.3000    0.8724
            6   O2x O    -0.6724    1.9690
            7   C8y C    -1.0345    3.5069
            8   N5x N    -1.6586    2.4172
            9   N5x N    -0.4069    3.8690
            10  C1y C    -1.0276    0.8724
            11  O1a O     0.1207    0.2966
            12  C1y C    -1.2517    1.5552
            13  C8y C    -1.6586    3.8621
            14  C8x C    -2.2759    2.7828
            15  O2b O    -1.3897    0.3621
            16  C1b C    -1.9207    1.7621
            17  N5x N    -2.2759    3.5069
            18  N1a N    -1.6586    4.5724
            19  P1b P    -2.1483    0.3690
            20  O2b O    -2.8931    1.3000
            21  O1c O    -2.8483    0.3483
            22  O1c O    -2.2069    1.1379
            23  O3b O    -2.1552   -0.3517
            24  P1b P    -4.0379    1.2897
            25  O2c O    -4.0379   -0.2207
            26  O1c O    -4.0310    2.0103
            27  O3b O    -4.7517    1.3000
            28  P1b P    -4.0345   -1.6793
            29  O2b O    -3.2897   -1.6621
            30  O1c O    -4.0448   -2.5207
            31  O3b O    -4.7483   -1.6655
            32  C1b C    -2.6724   -1.3035
            33  C1d C    -2.0552   -1.6655
            34  C1c C    -1.1310   -1.2724
            35  C1a C    -2.0448   -2.3034
            36  C1a C    -2.0448   -0.9897
            37  C5a C    -0.5103   -1.6345
            38  O1a O    -1.1310   -0.5621
            39  N1b N     0.1034   -1.2724
            40  O5a O    -0.5103   -2.3448
            41  C1b C     0.7241   -1.6345
            42  C1b C     1.3379   -1.2724
            43  C5a C     1.9586   -1.6345
            44  N1b N     2.5793   -1.2724
            45  O5a O     1.9586   -2.3448
            46  C1b C     3.1931   -1.6310
            47  C1b C     3.8138   -1.2724
            48  S2a S     4.4276   -1.6345
            49  C5a C     5.0448   -1.2690
            50  C8y C     5.6655   -1.6276
            51  O5a O     5.0448   -0.5586
            52  C8x C     5.6655   -2.3448
            53  C8x C     6.2828   -1.2586
            54  C8x C     6.2828   -2.7034
            55  C8x C     6.9103   -1.6276
            56  C8y C     6.9103   -2.3448
            57  X   Cl    7.5241   -2.7034
BOND        60
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 1
            52   50  53 2
            53   52  54 2
            54   53  55 1
            55   54  56 1
            56   56  57 1
            57    7   9 1
            58   10  12 1
            59   14  17 1
            60   55  56 2


entry: C06388
name: --- - 2-Aryl-2-methylmalonate
formula: C4H5O4R
kcf:
ATOM        9
            1   C1d C    -0.0793   -0.2379
            2   C6a C    -0.8034    0.1793
            3   C6a C     0.6483    0.1793
            4   C1a C    -0.0793   -1.0690
            5   R   R     0.6276   -0.6069
            6   O6a O    -1.5241   -0.2379
            7   O6a O    -0.8034    1.0138
            8   O6a O     1.3621   -0.2379
            9   O6a O     0.6483    1.0138
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     2   7 2
            7     3   8 1
            8     3   9 2


entry: C06389
name: --- - 2-Arylpropionate
formula: C3H5O2R
kcf:
ATOM        6
            1   C1c C     0.3586   -0.2103
            2   C6a C    -0.3586    0.2069
            3   C1a C     1.0759    0.2069
            4   R   R     0.3586   -1.0345
            5   O6a O    -1.0759   -0.2103
            6   O6a O    -0.3586    1.0379
BOND        5
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2


entry: C06390
name: --- - 16-alpha-Hydroxypregnenolone
formula: C21H32O3
kcf:
ATOM        24
            1   C1y C     0.1966   -0.6345
            2   C1y C     0.8931   -0.2276
            3   C1y C    -0.4931   -0.2345
            4   C1x C     0.2034   -1.4345
            5   C1z C     0.8966    0.5690
            6   C1x C     2.2931   -0.2379
            7   C1z C    -1.1759   -0.6379
            8   C1x C    -0.5000    0.5621
            9   C2x C    -0.4897   -1.8276
            10  C1y C     1.5897    0.9690
            11  C1x C     0.1931    0.9655
            12  C1a C     0.8172    1.5690
            13  C1y C     2.2793    0.5655
            14  C2y C    -1.1759   -1.4310
            15  C1x C    -1.8621   -0.2448
            16  C1a C    -1.2448    0.3448
            17  C5a C     1.5897    1.7759
            18  O1a O     2.9759    0.9724
            19  C1x C    -1.8621   -1.8310
            20  C1x C    -2.5379   -0.6379
            21  C1a C     2.2655    2.1690
            22  O5a O     0.9103    2.1655
            23  C1y C    -2.5379   -1.4310
            24  O1a O    -3.2172   -1.8172
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 1
            13    7  14 1
            14    7  15 1
            15    7  16 1 #Up
            16   10  17 1
            17   13  18 1 #Down
            18   14  19 1
            19   15  20 1
            20   17  21 1
            21   17  22 2
            22   19  23 1
            23   23  24 1 #Up
            24    8  11 1
            25    9  14 2
            26   10  13 1
            27   20  23 1


entry: C06391
name: --- - Algestone
formula: C21H30O4
kcf:
ATOM        25
            1   C1x C    17.5062  -16.3482
            2   C5x C    17.5062  -17.7061
            3   C2x C    18.6821  -18.3847
            4   C2y C    19.8578  -17.7061
            5   C1z C    19.8578  -16.3482
            6   C1x C    18.6821  -15.6692
            7   C1x C    21.0338  -18.3847
            8   C1x C    22.2095  -17.7061
            9   C1y C    22.2095  -16.3482
            10  C1y C    21.0338  -15.6692
            11  C1y C    23.3855  -15.6692
            12  C1z C    23.3855  -14.3117
            13  C1x C    22.2095  -13.6329
            14  C1x C    21.0338  -14.3117
            15  C1x C    25.7370  -15.6692
            16  C1y C    25.7370  -14.3117
            17  C1z C    24.5612  -13.6329
            18  C1a C    23.4124  -12.9540
            19  C1a C    19.8548  -14.9514
            20  O5x O    16.3056  -18.3994
            21  C5a C    24.5608  -12.2091
            22  O5a O    23.3643  -11.5188
            23  C1a C    25.7827  -11.5033
            24  O1a O    25.7647  -12.9072
            25  O1a O    27.1608  -14.3033
BOND        28
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   12  18 1 #Up
            22    5  19 1 #Up
            23    2  20 2
            24   17  21 1 #Up
            25   21  22 2
            26   21  23 1
            27   17  24 1 #Down
            28   16  25 1 #Down


entry: C06392
name: --- - 16,17-Didehydropregnenolone
formula: C21H30O2
kcf:
ATOM        23
            1   C1y C    -0.3621   -0.1966
            2   C1y C     0.3241   -0.5862
            3   C1z C    -1.0414   -0.5897
            4   C1x C    -0.3690    0.5966
            5   C1y C     1.0138   -0.1897
            6   C1x C     0.3310   -1.3828
            7   C2y C    -1.0414   -1.3793
            8   C1x C    -1.7241   -0.2069
            9   C1a C    -1.1103    0.3862
            10  C1x C     0.3207    1.0035
            11  C1z C     1.0172    0.6069
            12  C1x C     2.4103   -0.1966
            13  C2x C    -0.3586   -1.7759
            14  C1x C    -1.7241   -1.7793
            15  C1x C    -2.3966   -0.5897
            16  C2y C     1.7103    1.0069
            17  C1a C     0.9379    1.6035
            18  C2x C     2.3966    0.6000
            19  C1y C    -2.3966   -1.3793
            20  C5a C     1.7103    1.8103
            21  O1a O    -3.0759   -1.7690
            22  C1a C     2.3828    2.2000
            23  O5a O     1.0310    2.2000
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1
            15   11  16 1
            16   11  17 1 #Up
            17   12  18 1
            18   14  19 1
            19   16  20 1
            20   19  21 1 #Up
            21   20  22 1
            22   20  23 2
            23    7  13 2
            24   10  11 1
            25   15  19 1
            26   16  18 2


entry: C06393
formula: C3H8N2O2
name:
--- 
- 2,3-Diaminopropanoate
- 2,3-Diaminopropionate
- 2,3-Diaminopropionic acid
- 2,3-Diaminopropanoic acid

kcf:
ATOM        7
            1   C1c C     0.1000   -0.1759
            2   C6a C    -0.6103    0.2345
            3   C1b C     0.8172    0.2345
            4   N1a N     0.1000   -1.0035
            5   O6a O    -1.3276   -0.1759
            6   O6a O    -0.6103    1.0655
            7   N1a N     1.5310   -0.1759
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1


entry: C06394
name: --- - (+)-delta-Cadinene
formula: C15H24
kcf:
ATOM        15
            1   C1y C    11.7816  -11.2043
            2   C2y C    11.7850  -10.3767
            3   C1y C    12.4988  -11.6250
            4   C2x C    11.0747  -11.6216
            5   C2y C    12.5057   -9.9664
            6   C1x C    11.0747   -9.9629
            7   C1x C    13.2195  -11.2112
            8   C1c C    12.4954  -12.4526
            9   C2y C    10.3540  -11.2043
            10  C1x C    13.2230  -10.3802
            11  C1a C    12.5092   -9.1388
            12  C1x C    10.3540  -10.3767
            13  C1a C    11.7747  -12.8629
            14  C1a C    13.2126  -12.8698
            15  C1a C     9.6367  -11.6216
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    8  13 1
            13    8  14 1
            14    9  15 1
            15    7  10 1
            16    9  12 1


entry: C06397
name: --- - ADP-D-glycero-D-manno-heptose
formula: C17H27N5O16P2
kcf:
ATOM        40
            1   N4y N     8.1236   -2.6068
            2   C8y C     8.7546   -3.0448
            3   C1y C     7.3615   -2.8551
            4   C8x C     8.4064   -1.7792
            5   C8y C     9.4857   -2.5068
            6   N5x N     8.8339   -3.8896
            7   O2x O     6.6857   -2.3517
            8   C1y C     7.1029   -3.5999
            9   N5x N     9.2650   -1.7827
            10  C8y C    10.2305   -2.8379
            11  C8x C     9.6201   -4.2379
            12  C1y C     6.0305   -2.8206
            13  C1y C     6.2857   -3.5999
            14  O1a O     7.5822   -4.2724
            15  N5x N    10.3236   -3.7172
            16  N1a N    10.8857   -2.3482
            17  C1b C     5.2477   -2.5655
            18  O1a O     6.0201   -4.3793
            19  O2b O     4.6339   -3.1172
            20  P1b P     3.8064   -3.1172
            21  O2c O     2.9822   -3.1172
            22  O1c O     3.8029   -3.9413
            23  O3b O     3.8029   -2.2930
            24  P1b P     2.1581   -3.1137
            25  O1c O     2.1546   -3.9379
            26  O2b O     1.3339   -3.1137
            27  O3b O     2.1546   -2.2861
            28  C1y C    -0.8040   -3.6206
            29  O2x O    -0.1074   -3.1758
            30  C1y C    -0.7695   -4.4447
            31  C1c C    -1.5385   -3.2344
            32  C1y C     0.6305   -3.5585
            33  C1y C    -0.0419   -4.8309
            34  O1a O    -1.4695   -4.8861
            35  C1b C    -1.3695   -2.4240
            36  O1a O    -2.2350   -3.6792
            37  C1y C     0.6581   -4.3861
            38  O1a O    -0.0074   -5.6551
            39  O1a O    -0.5454   -2.4240
            40  O1a O     1.3926   -4.7723
BOND        43
            1     8  14 1 #Down
            2    10  15 2
            3    10  16 1
            4    12  17 1 #Up
            5    13  18 1 #Down
            6    17  19 1
            7    19  20 1
            8    20  21 1
            9    20  22 1
            10   20  23 2
            11   21  24 1
            12   24  25 1
            13   24  26 1
            14   24  27 2
            15    5   9 1
            16   11  15 1
            17   12  13 1
            18    1   2 1
            19    3   1 1 #Up
            20    1   4 1
            21    2   5 2
            22    2   6 1
            23    3   7 1
            24    3   8 1
            25    4   9 2
            26    5  10 1
            27    6  11 2
            28    7  12 1
            29    8  13 1
            30   28  29 1
            31   28  30 1
            32   28  31 1 #Up
            33   29  32 1
            34   30  33 1
            35   30  34 1 #Down
            36   31  35 1
            37   31  36 1 #Down
            38   32  37 1
            39   32  26 1
            40   33  38 1 #Up
            41   35  39 1
            42   37  40 1 #Up
            43   33  37 1


entry: C06398
name: --- - ADP-L-glycero-D-manno-heptose
formula: C17H27N5O16P2
kcf:
ATOM        40
            1   N4y N     8.8736  -10.9901
            2   C8y C     9.5046  -11.4281
            3   C1y C     8.1115  -11.2384
            4   C8x C     9.1564  -10.1625
            5   C8y C    10.2357  -10.8901
            6   N5x N     9.5839  -12.2729
            7   O2x O     7.4357  -10.7350
            8   C1y C     7.8529  -11.9832
            9   N5x N    10.0150  -10.1660
            10  C8y C    10.9805  -11.2212
            11  C8x C    10.3701  -12.6212
            12  C1y C     6.7805  -11.2039
            13  C1y C     7.0357  -11.9832
            14  O1a O     8.3322  -12.6557
            15  N5x N    11.0736  -12.1005
            16  N1a N    11.6357  -10.7315
            17  C1b C     5.9977  -10.9488
            18  O1a O     6.7701  -12.7626
            19  O2b O     5.3839  -11.5005
            20  P1b P     4.5564  -11.5005
            21  O2c O     3.7322  -11.5005
            22  O1c O     4.5529  -12.3246
            23  O3b O     4.5529  -10.6763
            24  P1b P     2.9081  -11.4970
            25  O1c O     2.9046  -12.3212
            26  O2b O     2.0839  -11.4970
            27  O3b O     2.9046  -10.6694
            28  C1y C    -0.0540  -12.0039
            29  O2x O     0.6426  -11.5591
            30  C1y C    -0.0195  -12.8280
            31  C1c C    -0.7885  -11.6177
            32  C1y C     1.3805  -11.9418
            33  C1y C     0.7081  -13.2142
            34  O1a O    -0.7195  -13.2694
            35  C1b C    -0.6195  -10.8073
            36  O1a O    -1.4850  -12.0625
            37  C1y C     1.4081  -12.7694
            38  O1a O     0.7426  -14.0384
            39  O1a O     0.2046  -10.8073
            40  O1a O     2.1426  -13.1556
BOND        43
            1     8  14 1 #Down
            2    10  15 2
            3    10  16 1
            4    12  17 1 #Up
            5    13  18 1 #Down
            6    17  19 1
            7    19  20 1
            8    20  21 1
            9    20  22 1
            10   20  23 2
            11   21  24 1
            12   24  25 1
            13   24  26 1
            14   24  27 2
            15    5   9 1
            16   11  15 1
            17   12  13 1
            18    1   2 1
            19    3   1 1 #Up
            20    1   4 1
            21    2   5 2
            22    2   6 1
            23    3   7 1
            24    3   8 1
            25    4   9 2
            26    5  10 1
            27    6  11 2
            28    7  12 1
            29    8  13 1
            30   28  29 1
            31   28  30 1
            32   28  31 1 #Up
            33   29  32 1
            34   30  33 1
            35   30  34 1 #Down
            36   31  35 1
            37   31  36 1 #Up
            38   32  37 1
            39   32  26 1
            40   33  38 1 #Up
            41   35  39 1
            42   37  40 1 #Up
            43   33  37 1


entry: C06399
name: --- - Hydrogenobyrinate - Hydrogenobyrinic acid
formula: C45H60N4O14
kcf:
ATOM        63
            1   C1z C    -1.6069    0.6897
            2   C1y C    -1.6069   -0.8069
            3   C1z C    -1.9793    1.4276
            4   N2x N    -0.7966    0.8172
            5   C1a C    -2.4069    0.4793
            6   C1y C    -1.9793   -1.5414
            7   N1x N    -0.7966   -0.9276
            8   C1y C    -1.3897    2.0035
            9   C1b C    -2.7931    1.4345
            10  C1a C    -2.1931    2.2207
            11  C2y C    -0.6655    1.6172
            12  C1z C    -1.3931   -2.1069
            13  C1b C    -2.7828   -1.6724
            14  C2y C    -0.6690   -1.7345
            15  C1b C    -1.3759    2.8172
            16  C6a C    -3.1931    2.1448
            17  C2y C     0.0828    1.8966
            18  C1b C    -1.4000   -2.9241
            19  C1a C    -0.6103   -2.3138
            20  C6a C    -3.0655   -2.4379
            21  C2y C     0.0828   -2.0138
            22  C1b C    -2.0759    3.2310
            23  O6a O    -4.0069    2.1483
            24  O6a O    -2.7828    2.8414
            25  C2y C     0.8069    1.5931
            26  C1a C     0.0759    2.7207
            27  C1b C    -2.1103   -3.3345
            28  O6a O    -3.8690   -2.5690
            29  O6a O    -2.5483   -3.0621
            30  C2y C     0.8138   -1.7069
            31  C1a C     0.0759   -2.8345
            32  C6a C    -2.0690    4.0483
            33  C1z C     1.5138    2.0069
            34  N2x N     0.9793    0.7931
            35  C6a C    -2.1138   -4.1552
            36  C1y C     1.5276   -2.0931
            37  N2x N     0.9655   -0.9069
            38  O6a O    -2.7724    4.4621
            39  O6a O    -1.3586    4.4483
            40  C1y C     2.1207    1.4655
            41  C1b C     1.5103    2.8310
            42  C1a C     0.7241    2.2138
            43  C2y C     1.7966    0.7138
            44  O6a O    -2.8241   -4.5586
            45  O6a O    -1.4138   -4.5655
            46  C1z C     2.1241   -1.5379
            47  C1b C     1.6069   -2.9035
            48  C2y C     1.7724   -0.7966
            49  C1b C     2.9345    1.4690
            50  C6a C     2.2138    3.2414
            51  C2x C     2.0966   -0.0414
            52  C1a C     2.9103   -1.3241
            53  C1a C     2.4276   -2.3069
            54  C1b C     2.3517   -3.2483
            55  C1b C     3.3379    2.1793
            56  O6a O     2.2138    4.0586
            57  O6a O     2.9241    2.8345
            58  C6a C     2.4310   -4.0586
            59  C6a C     4.1552    2.1862
            60  O6a O     1.7621   -4.5276
            61  O6a O     3.1793   -4.3931
            62  O6a O     4.5621    2.8931
            63  O6a O     4.5690    1.4759
BOND        67
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     3  10 1 #Down
            10    4  11 2
            11    6  12 1
            12    6  13 1 #Up
            13    7  14 1
            14    8  15 1 #Down
            15    9  16 1
            16   11  17 1
            17   12  18 1 #Down
            18   12  19 1 #Up
            19   13  20 1
            20   14  21 2
            21   15  22 1
            22   16  23 1
            23   16  24 2
            24   17  25 2
            25   17  26 1
            26   18  27 1
            27   20  28 1
            28   20  29 2
            29   21  30 1
            30   21  31 1
            31   22  32 1
            32   25  33 1
            33   25  34 1
            34   27  35 1
            35   30  36 1
            36   30  37 2
            37   32  38 1
            38   32  39 2
            39   33  40 1
            40   33  41 1 #Up
            41   33  42 1 #Down
            42   34  43 2
            43   35  44 1
            44   35  45 2
            45   36  46 1
            46   36  47 1 #Down
            47   37  48 1
            48   40  49 1 #Down
            49   41  50 1
            50   43  51 1
            51   46  52 1
            52   46  53 1
            53   47  54 1
            54   49  55 1
            55   50  56 1
            56   50  57 2
            57   54  58 1
            58   55  59 1
            59   58  60 1
            60   58  61 2
            61   59  62 1
            62   59  63 2
            63    8  11 1
            64   12  14 1
            65   40  43 1
            66   46  48 1
            67   48  51 2


entry: C06400
formula: C12H22O11(C6H10O5)n
name:
--- 
- 1-alpha-D-{(1,4)-alpha-D-Glucosyl}(n-1)-alpha-D-glucopyranoside
- 4-alpha-D-(1,4-alpha-D-Glucanosyl)n trehalose

kcf:
ATOM        34
            1   C1y C    -0.7138   -0.4000
            2   C1y C    -0.7138    0.4207
            3   O2a O    -1.7276   -0.8069
            4   C1y C    -0.0034   -0.8069
            5   O2x O    -0.0034    0.8345
            6   C1b C    -1.4241    0.8345
            7   C1y C    -2.4379   -1.2207
            8   C1y C     0.7034   -0.4000
            9   O1a O    -0.0034   -1.6276
            10  C1y C     0.7034    0.4207
            11  O1a O    -2.1345    0.4207
            12  O2x O    -3.1448   -0.8069
            13  C1y C    -2.4379   -2.0414
            14  O1a O     1.4138   -0.8069
            15  O2a O     1.4138    0.8345
            16  C1y C    -3.8586   -1.2207
            17  C1y C    -3.1448   -2.4483
            18  O1a O    -1.6172   -2.4483
            19  C1y C     2.4724    1.2414
            20  C1y C    -3.8586   -2.0414
            21  C1b C    -4.5655   -0.8069
            22  O1a O    -3.1517   -3.3207
            23  O2x O     3.1828    0.8345
            24  C1y C     2.4724    2.0621
            25  O1a O    -4.5655   -2.4517
            26  O1a O    -5.2828   -1.2207
            27  C1y C     3.8931    1.2414
            28  C1y C     3.1828    2.4759
            29  O1a O     1.7621    2.4759
            30  C1y C     3.8931    2.0621
            31  C1b C     4.6034    0.8345
            32  O1a O     3.1966    3.2793
            33  O1a O     4.7310    2.4483
            34  O1a O     5.3172    1.2414
BOND        36
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     7   3 1 #Down
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   10  15 1 #Down
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Down
            18   15  19 1
            19   16  20 1
            20   16  21 1 #Up
            21   17  22 1 #Up
            22   19  23 1
            23   19  24 1
            24   20  25 1 #Down
            25   21  26 1
            26   23  27 1
            27   24  28 1
            28   24  29 1 #Down
            29   27  30 1
            30   27  31 1 #Up
            31   28  32 1 #Up
            32   30  33 1 #Down
            33   31  34 1
            34    8  10 1
            35   17  20 1
            36   28  30 1


entry: C06406
name: --- - Precorrin 3B
formula: C43H50N4O17
kcf:
ATOM        64
            1   C1z C    -1.6931    0.7517
            2   C1z C    -2.0655    1.4931
            3   C1z C    -2.0828   -0.0034
            4   N1x N    -0.8793    0.8793
            5   O7x O    -2.8724    1.2931
            6   C1y C    -1.4759    2.0724
            7   C1x C    -2.4793    2.2069
            8   C1a C    -1.8586    2.2862
            9   C8y C    -1.6931   -0.7552
            10  C1a C    -2.6690   -0.5828
            11  O1a O    -2.8759    0.2069
            12  C2y C    -0.7448    1.6828
            13  C7x C    -3.2759    1.9966
            14  C1b C    -1.4621    2.8897
            15  C8y C    -2.0655   -1.4931
            16  N4x N    -0.8793   -0.8759
            17  C2x C     0.0034    1.9621
            18  O7x O    -4.0690    2.2138
            19  C1b C    -2.1690    3.3069
            20  C8y C    -1.4793   -2.0586
            21  C1b C    -2.8724   -1.6241
            22  C8y C    -0.7517   -1.6862
            23  C2y C     0.7345    1.6586
            24  C6a C    -2.1586    4.1276
            25  C1b C    -1.4862   -2.8793
            26  C6a C    -3.1621   -2.3897
            27  C1x C     0.0034   -1.9655
            28  C1z C     1.4379    2.0759
            29  N2x N     0.9034    0.8552
            30  O6a O    -2.8655    4.5448
            31  O6a O    -1.4448    4.5310
            32  C1b C    -2.2034   -3.2931
            33  O6a O    -3.9655   -2.5241
            34  O6a O    -2.6414   -3.0207
            35  C8y C     0.7414   -1.6586
            36  C1y C     2.0552    1.5310
            37  C1b C     1.4379    2.9035
            38  C1a C     0.6483    2.2793
            39  C2y C     1.7207    0.7759
            40  C6a C    -2.2069   -4.1172
            41  C8y C     1.4586   -2.0448
            42  N4x N     0.8862   -0.8552
            43  C1b C     2.8724    1.5345
            44  C6a C     2.1448    3.3138
            45  C2x C     2.0310    0.0172
            46  O6a O    -2.9138   -4.5241
            47  O6a O    -1.5000   -4.5310
            48  C8y C     2.0586   -1.4897
            49  C1b C     1.5379   -2.8586
            50  C8y C     1.7000   -0.7414
            51  C1b C     3.2793    2.2448
            52  O6a O     2.1414    4.1345
            53  O6a O     2.8621    2.9103
            54  C1b C     2.8483   -1.2724
            55  C1b C     2.2862   -3.2034
            56  C6a C     4.1000    2.2517
            57  C6a C     3.4276   -1.8448
            58  C6a C     2.3655   -4.0207
            59  O6a O     4.5069    2.9690
            60  O6a O     4.5172    1.5414
            61  O6a O     4.2207   -1.6276
            62  O6a O     3.2241   -2.6414
            63  O6a O     1.6897   -4.4897
            64  O6a O     3.1172   -4.3621
BOND        69
            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     2   8 1 #Down
            8     3   9 1
            9     3  10 1 #Up
            10    3  11 1 #Down
            11    4  12 1
            12    5  13 1
            13    6  14 1 #Down
            14    9  15 2
            15    9  16 1
            16   12  17 2
            17   13  18 2
            18   14  19 1
            19   15  20 1
            20   15  21 1
            21   16  22 1
            22   17  23 1
            23   19  24 1
            24   20  25 1
            25   21  26 1
            26   22  27 1
            27   23  28 1
            28   23  29 2
            29   24  30 1
            30   24  31 2
            31   25  32 1
            32   26  33 1
            33   26  34 2
            34   27  35 1
            35   28  36 1
            36   28  37 1 #Up
            37   28  38 1 #Down
            38   29  39 1
            39   32  40 1
            40   35  41 2
            41   35  42 1
            42   36  43 1 #Down
            43   37  44 1
            44   39  45 2
            45   40  46 1
            46   40  47 2
            47   41  48 1
            48   41  49 1
            49   42  50 1
            50   43  51 1
            51   44  52 1
            52   44  53 2
            53   48  54 1
            54   49  55 1
            55   51  56 1
            56   54  57 1
            57   55  58 1
            58   56  59 1
            59   56  60 2
            60   57  61 1
            61   57  62 2
            62   58  63 1
            63   58  64 2
            64    6  12 1
            65    7  13 1
            66   20  22 2
            67   36  39 1
            68   45  50 1
            69   48  50 2


