# compounds

entry: C08193
name: --- - Aurothioglucose
formula: C6H11AuO5S
kcf:
ATOM        13
            1   C1y C    -0.7172    0.4759
            2   O2x O     0.0034    0.8931
            3   C1y C    -0.7172   -0.3517
            4   C1b C    -1.4379    0.8931
            5   C1y C     0.7172    0.4759
            6   C1y C     0.0034   -0.7655
            7   O1a O    -1.4379   -0.7655
            8   O1a O    -2.1552    0.4793
            9   C1y C     0.7172   -0.3517
            10  S2a S     1.4379    0.8931
            11  O1a O     0.0034   -1.5931
            12  O1a O     1.4379   -0.7655
            13  Z   Au    2.1517    0.4759
BOND        13
            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 #Down
            10    6  11 1 #Up
            11    9  12 1 #Down
            12   10  13 1
            13    6   9 1


entry: C08195
name: --- - Meclofenoxate
formula: C12H16ClNO3
kcf:
ATOM        17
            1   C8y C    28.7905  -19.0282
            2   C8x C    28.7554  -20.4227
            3   C8x C    29.9972  -18.3199
            4   O2a O    27.5719  -18.3257
            5   C8x C    29.9972  -21.1264
            6   C8x C    31.2100  -19.0223
            7   C1b C    26.3593  -19.0282
            8   C8y C    31.2100  -20.4227
            9   C7a C    25.1408  -18.3257
            10  X   Cl   32.4283  -21.1264
            11  O7a O    23.9269  -19.0282
            12  O7a O    25.1408  -16.9256
            13  C1b C    22.7144  -18.3257
            14  C1b C    21.4958  -19.0282
            15  N1c N    20.2831  -18.3257
            16  C1a C    19.0705  -19.0282
            17  C1a C    20.2831  -16.9256
BOND        17
            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     5   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11    9  12 2
            12   11  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 1
            17    6   8 1


entry: C08197
name: --- - Neostigmine bromide - Neo proserine
formula: C12H19N2O2. Br
kcf:
ATOM        17
            1   C8y C    23.6886  -16.9984
            2   C8x C    24.9088  -16.2918
            3   C8x C    23.6943  -18.4055
            4   O7a O    22.4740  -16.2978
            5   C8y C    26.1232  -16.9984
            6   C8x C    24.9088  -19.1061
            7   C7a C    21.2597  -17.0042
            8   C8x C    26.1232  -18.3997
            9   N1d N    27.3435  -16.2918 #+
            10  N1c N    20.0394  -16.3035
            11  O7a O    21.2597  -18.4114
            12  C1a C    28.5228  -15.5096
            13  C1a C    26.6779  -15.2294
            14  C1a C    28.1667  -17.5004
            15  C1a C    18.8308  -17.0101
            16  C1a C    20.0394  -14.8965
            17  X   Br   31.2903  -17.3137 #-
BOND        16
            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     5   8 2
            8     5   9 1
            9     7  10 1
            10    7  11 2
            11    9  12 1
            12    9  13 1
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16    6   8 1


entry: C08201
name: --- - Acetylcholine chloride
formula: C7H16NO2. Cl
kcf:
ATOM        11
            1   N1d N    17.4483  -17.4183 #+
            2   C1b C    18.5738  -18.0657
            3   C1a C    16.6728  -15.9663
            4   C1a C    15.9437  -17.4126
            5   C1a C    16.6728  -18.8646
            6   C1b C    19.7051  -17.4183
            7   O7a O    20.8363  -18.0657
            8   C7a C    21.9677  -17.4183
            9   C1a C    23.0874  -18.0657
            10  O7a O    21.9677  -16.1121
            11  X   Cl   26.5628  -17.6982 #-
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 2


entry: C08211
name: --- - Doxercalciferol - 1alpha-Hydroxyergocalciferol
formula: C28H44O2
kcf:
ATOM        30
            1   C1z C    30.1125  -15.3936
            2   C1y C    30.1066  -16.7611
            3   C1y C    31.2988  -14.7157
            4   C1x C    28.9262  -14.7098
            5   C1a C    30.1008  -14.1429
            6   C2y C    28.9262  -17.4506
            7   C1x C    32.4791  -16.7026
            8   C1x C    32.4851  -15.4053
            9   C1c C    31.3045  -13.3423
            10  C1x C    27.7457  -15.3936
            11  C2b C    28.9320  -18.8179
            12  C1x C    27.7457  -16.7611
            13  C2b C    32.4968  -12.6645
            14  C1a C    30.1008  -12.6353
            15  C2b C    27.7516  -19.5075
            16  C2b C    33.6831  -13.3540
            17  C2y C    26.5594  -18.8239
            18  C1c C    34.8693  -12.6761
            19  C2y C    26.5594  -17.4622
            20  C1x C    25.3731  -19.5192
            21  C1c C    36.0557  -13.3657
            22  C1a C    34.8751  -11.2795
            23  C1y C    25.3673  -16.7785
            24  C2a C    26.4951  -16.1240
            25  C1y C    24.1927  -18.8355
            26  C1a C    37.2420  -12.6821
            27  C1a C    36.0615  -14.7740
            28  C1x C    24.1868  -17.4681
            29  O1a O    25.3556  -15.3760
            30  O1a O    22.9830  -19.5309
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    6  11 2
            11    6  12 1
            12    9  13 1
            13    9  14 1 #Down
            14   11  15 1
            15   13  16 2
            16   15  17 2
            17   16  18 1
            18   17  19 1
            19   17  20 1
            20   18  21 1
            21   18  22 1 #Down
            22   19  23 1
            23   19  24 2
            24   20  25 1
            25   21  26 1
            26   21  27 1
            27   23  28 1
            28   23  29 1 #Down
            29   25  30 1 #Up
            30    7   8 1
            31   10  12 1
            32   25  28 1


entry: C08212
name: --- - Levothyroxine sodium anhydrous
formula: C15H10I4NO4. Na
kcf:
ATOM        25
            1   C8y C     1.6931   -0.6586
            2   O2a O     0.9828   -0.2448
            3   C8x C     1.6965   -1.4793
            4   C8x C     2.4103   -0.2310
            5   C8y C     0.2793    0.1690
            6   C8y C     2.4172   -1.8828
            7   C8y C     3.1276   -0.6345
            8   C8y C    -0.4345   -0.2414
            9   C8y C     0.2793    1.0000
            10  C8y C     3.1345   -1.4586
            11  X   I     2.4276   -2.7034
            12  X   I     3.8345   -0.2069
            13  C8x C    -1.1448    0.1655
            14  X   I    -0.4310   -1.0759
            15  C8x C    -0.4345    1.4172
            16  X   I     0.9931    1.4207
            17  O1a O     3.8552   -1.8586
            18  C8y C    -1.1448    1.0000
            19  C1b C    -1.8517    1.4207
            20  C1c C    -2.5621    1.0069
            21  C6a C    -3.2655    1.4241
            22  N1a N    -2.5552    0.1724
            23  O6a O    -3.2621    2.2586
            24  O0  O    -3.9759    1.0103 #-
            25  Z   Na   -6.0690    0.2138 #+
BOND        25
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     5   9 2
            9     6  10 2
            10    6  11 1
            11    7  12 1
            12    8  13 2
            13    8  14 1
            14    9  15 1
            15    9  16 1
            16   10  17 1
            17   13  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   20  22 1 #Down
            22   21  23 2
            23   21  24 1
            24    7  10 1
            25   15  18 2


entry: C08217
name: --- - Iopanoic acid
formula: C11H12I3NO2
kcf:
ATOM        17
            1   C8y C    20.7264  -16.6544
            2   C1b C    20.7264  -15.2528
            3   C8y C    21.9410  -17.3610
            4   C8y C    19.5118  -17.3552
            5   C1c C    19.5175  -14.5520
            6   C8y C    21.9410  -18.7626
            7   X   I    23.1499  -16.6427
            8   C8x C    19.5118  -18.7568
            9   X   I    18.2912  -16.6485
            10  C6a C    19.5175  -13.1563
            11  C1b C    18.3086  -15.2528
            12  C8y C    20.7264  -19.4576
            13  N1a N    23.1499  -19.4517
            14  O6a O    18.3086  -12.4613
            15  O6a O    20.7264  -12.4613
            16  C1a C    17.0998  -14.5520
            17  X   I    20.7206  -20.8590
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     3   7 1
            7     4   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1
            13   10  14 1
            14   10  15 2
            15   11  16 1
            16   12  17 1
            17    8  12 2


entry: C08219
name: --- - Potassium iodide
formula: K. I
kcf:
ATOM        2
            1   Z   K    22.5297  -16.1700 #+
            2   X   I    23.9503  -16.1700 #-
BOND        0


entry: C08228
name: --- - Levobunolol hydrochloride
formula: C17H26NO3. Cl
kcf:
ATOM        22
            1   C8y C    20.6875  -19.4042
            2   C8y C    19.4721  -18.7064
            3   C8y C    21.8970  -18.7064
            4   C1x C    20.6875  -20.8000
            5   C8x C    19.4721  -17.3050
            6   C5x C    18.2567  -19.4042
            7   C8x C    21.8970  -17.3050
            8   O2a O    23.1068  -19.3983
            9   C1x C    19.4777  -21.5094
            10  C8x C    20.6875  -16.6070
            11  C1x C    18.2623  -20.8057
            12  O5x O    17.0469  -18.7122
            13  C1b C    24.3104  -18.7064
            14  C1c C    25.5258  -19.3983
            15  C1b C    26.7356  -18.7007
            16  O1a O    25.5258  -20.8000
            17  N1b N    27.9511  -19.3983 #+
            18  C1d C    29.1607  -18.7007
            19  C1a C    30.3978  -19.4157
            20  C1a C    29.1616  -17.3187
            21  C1a C    30.3858  -17.9939
            22  X   Cl   34.3830  -18.9448 #-
BOND        22
            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    6  11 1
            11    6  12 2
            12    8  13 1
            13   13  14 1
            14   14  15 1
            15   14  16 1 #Down
            16   15  17 1
            17   17  18 1
            18    7  10 2
            19    9  11 1
            20   18  19 1
            21   18  20 1
            22   18  21 1


entry: C08230
name: --- - Hydroxocobalamin - Vitamin B12a
formula: C62H89CoN13O15P
kcf:
ATOM        92
            1   C1y C    -0.8793    0.8621
            2   C1z C    -0.8793    1.9000
            3   C1y C    -1.1345    0.3586
            4   N1y N    -0.3241    0.7793
            5   C1z C    -1.1345    2.4138
            6   N2x N    -0.3172    1.9897
            7   C1a C    -1.4310    1.7552
            8   C1z C    -0.7276   -0.0414
            9   C1b C    -1.7552    0.3621
            10  C2y C    -0.2276    0.2241
            11  Z   Co    0.1931    1.4276
            12  C1y C    -0.7276    2.8103
            13  C1b C    -1.7000    2.4241
            14  C1a C    -1.2828    2.9621
            15  C2y C    -0.2207    2.5448
            16  C1b C    -0.7310   -0.6069
            17  C1a C    -0.1897   -0.1828
            18  C5a C    -1.9552   -0.1690
            19  C2y C     0.2897    0.0207
            20  O1a O    -0.2138    3.1621
            21  C1b C    -0.7207    3.3759
            22  C5a C    -1.9828    2.9035
            23  C2y C     0.2897    2.7414
            24  C1b C    -1.2310   -0.8966
            25  N1a N    -2.5103   -0.2586
            26  O5a O    -1.6000   -0.6034
            27  C2y C     0.8000    0.2414
            28  C1a C     0.2862   -0.5448
            29  C1b C    -1.2069    3.6655
            30  N1a N    -2.5414    2.9103
            31  O5a O    -1.6897    3.3966
            32  C2y C     0.7966    2.5310
            33  C1a C     0.2862    3.3138
            34  C5a C    -1.2345   -1.4586
            35  C1y C     1.2931   -0.0276
            36  N2x N     0.9000    0.7897
            37  C5a C    -1.1966    4.2172
            38  C1z C     1.2897    2.8069
            39  N2x N     0.9103    1.9690
            40  N1b N    -1.7207   -1.7414
            41  O5a O    -0.7448   -1.7517
            42  C1z C     1.7103    0.3586
            43  C1b C     1.3517   -0.6000
            44  C2y C     1.4690    0.8621
            45  N1a N    -1.6862    4.5103
            46  O5a O    -0.7069    4.4966
            47  C1y C     1.7069    2.4379
            48  C1b C     1.2862    3.3862
            49  C1a C     0.7379    2.9552
            50  C2y C     1.4828    1.9207
            51  C1b C    -1.7207   -2.3241
            52  C1a C     2.2552    0.5069
            53  C1a C     1.9207   -0.1793
            54  C1b C     1.8690   -0.8276
            55  C2x C     1.6897    1.3931
            56  C1b C     2.2724    2.4448
            57  C5a C     1.7759    3.6793
            58  C1c C    -2.2345   -2.6207
            59  C5a C     1.9207   -1.3897
            60  C1b C     2.5586    2.9345
            61  N1a N     1.7690    4.2310
            62  O5a O     2.2655    3.3862
            63  O2b O    -2.2345   -3.2138
            64  C1a C    -2.7448   -2.3276
            65  N1a N     1.4586   -1.7172
            66  O5a O     2.4448   -1.6310
            67  C5a C     3.1207    2.9379
            68  P1b P    -2.7552   -3.5138
            69  N1a N     3.4034    3.4276
            70  O5a O     3.4138    2.4448
            71  O2b O    -2.1310   -3.7897
            72  O3b O    -3.1759   -3.9345
            73  O0  O    -3.2759   -3.2138 #-
            74  C1y C    -1.8035   -4.2448
            75  C1y C    -1.9828   -4.7724
            76  C1y C    -1.2448   -4.2483
            77  O2x O    -1.5621   -5.0586
            78  C1b C    -2.6000   -4.9759
            79  C1y C    -1.0759   -4.7793
            80  O1a O    -0.9138   -3.8034
            81  O1a O    -2.7276   -5.6172
            82  N4y N     0.9000   -3.3690
            83  C8y C     1.4276   -3.2000
            84  C8x C     0.5690   -2.9241
            85  C8y C     1.4276   -2.6414
            86  C8x C     1.9103   -3.4724
            87  N5x N     0.9000   -2.4690
            88  C8x C     1.9103   -2.3621
            89  C8y C     2.3931   -3.2000
            90  C8y C     2.3931   -2.6414
            91  C1a C     2.8759   -3.4724
            92  C1a C     2.8759   -2.3621
BOND        99
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    4  11 1
            11    5  12 1
            12    5  13 1 #Up
            13    5  14 1 #Down
            14    6  15 2
            15    8  16 1 #Down
            16    8  17 1 #Up
            17    9  18 1
            18   10  19 2
            19   11  20 1
            20   12  21 1 #Down
            21   13  22 1
            22   15  23 1
            23   16  24 1
            24   18  25 1
            25   18  26 2
            26   19  27 1
            27   19  28 1
            28   21  29 1
            29   22  30 1
            30   22  31 2
            31   23  32 2
            32   23  33 1
            33   24  34 1
            34   27  35 1
            35   27  36 2
            36   29  37 1
            37   32  38 1
            38   32  39 1
            39   34  40 1
            40   34  41 2
            41   35  42 1
            42   35  43 1 #Down
            43   36  44 1
            44   37  45 1
            45   37  46 2
            46   38  47 1
            47   38  48 1 #Up
            48   38  49 1 #Down
            49   39  50 2
            50   40  51 1
            51   42  52 1
            52   42  53 1
            53   43  54 1
            54   44  55 2
            55   47  56 1 #Down
            56   48  57 1
            57   51  58 1
            58   54  59 1
            59   56  60 1
            60   57  61 1
            61   57  62 2
            62   58  63 1
            63   58  64 1 #Up
            64   59  65 1
            65   59  66 2
            66   60  67 1
            67   63  68 1
            68   67  69 1
            69   67  70 2
            70   68  71 1
            71   68  72 2
            72   68  73 1
            73   74  71 1 #Up
            74   74  75 1
            75   74  76 1
            76   75  77 1
            77   75  78 1 #Down
            78   76  79 1
            79   76  80 1 #Up
            80   78  81 1
            81   79  82 1 #Up
            82   82  83 1
            83   82  84 1
            84   83  85 2
            85   83  86 1
            86   84  87 2
            87   85  88 1
            88   86  89 2
            89   88  90 2
            90   89  91 1
            91   90  92 1
            92    8  10 1
            93   12  15 1
            94   42  44 1
            95   47  50 1
            96   50  55 1
            97   77  79 1
            98   85  87 1
            99   89  90 1


entry: C08233
name: --- - Risedronic acid - Risedronate
formula: C7H11NO7P2
kcf:
ATOM        17
            1   C1d C    25.7055  -17.1395
            2   C1b C    25.6998  -18.9819
            3   P1b P    27.4625  -17.1395
            4   P1b P    24.0796  -17.1395
            5   O1a O    25.7112  -15.8502
            6   C8y C    26.3730  -20.1628
            7   O1c O    27.4567  -18.4287
            8   O1c O    28.7517  -17.1395
            9   O3b O    27.4567  -15.8502
            10  O1c O    24.0740  -18.4287
            11  O1c O    22.7904  -17.1337
            12  O3b O    24.0740  -15.8502
            13  C8x C    27.5594  -19.4782
            14  C8x C    26.3730  -21.5262
            15  C8x C    28.7403  -20.1628
            16  N5x N    27.5594  -22.2050
            17  C8x C    28.7403  -21.5262
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 2
            9     4  10 1
            10    4  11 1
            11    4  12 2
            12    6  13 2
            13    6  14 1
            14   13  15 1
            15   14  16 2
            16   15  17 2
            17   16  17 1


entry: C08234
name: --- - beta-Cymaropyranose - D-Cymarose - Cymarose - 2,6-Dideoxy-3-O-methyl-D-ribo-hexose
formula: C7H14O4
kcf:
ATOM        11
            1   C1y C     0.1966   -0.5655
            2   C1y C    -0.5241   -0.1517
            3   C1x C     0.9138   -0.1517
            4   O2a O     0.1966   -1.3897
            5   C1y C    -0.5241    0.6759
            6   O1a O    -1.2414   -0.5655
            7   C1y C     0.9138    0.6759
            8   C1a C    -0.5172   -1.8035
            9   O2x O     0.1966    1.0931
            10  C1a C    -1.2414    1.0931
            11  O1a O     1.6276    1.0862
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Up
            11    7   9 1


entry: C08235
name: --- - beta-D-Digitalopyranose - Digitalose
formula: C7H14O5
kcf:
ATOM        12
            1   C1y C     0.0621   -0.5172
            2   C1y C    -0.6552   -0.1034
            3   C1y C     0.7724   -0.1034
            4   O2a O     0.0621   -1.3379
            5   C1y C    -0.6552    0.7207
            6   O1a O    -1.3724   -0.5172
            7   C1y C     0.7724    0.7207
            8   O1a O     1.4862   -0.5172
            9   C1a C    -0.6517   -1.7552
            10  O2x O     0.0621    1.1345
            11  C1a C    -1.3724    1.1345
            12  O1a O     1.4862    1.1345
BOND        12
            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 #Down
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1 #Up
            12    7  10 1


entry: C08236
name: --- - alpha-D-Mannoheptulopyranose - Mannoheptulose
formula: C7H14O7
kcf:
ATOM        14
            1   C1z C     0.5966    0.4414
            2   O2x O    -0.1034    0.8448
            3   C1y C     0.5966   -0.3690
            4   C1b C     1.2207    1.0207
            5   O1a O     1.3897    0.0069
            6   C1y C    -0.8103    0.4414
            7   C1y C    -0.1034   -0.7690
            8   O1a O     1.3000   -0.7655
            9   O1a O     2.0552    0.5828
            10  C1y C    -0.8103   -0.3690
            11  C1b C    -1.5069    0.8483
            12  O1a O    -0.1034   -1.5759
            13  O1a O    -1.5138   -0.7724
            14  O1a O    -2.2069    0.4414
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     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     6  10 1
            10    6  11 1 #Up
            11    7  12 1 #Up
            12   10  13 1 #Down
            13   11  14 1
            14    7  10 1


entry: C08237
name: --- - beta-L-Oleandropyranose - Oleandrose
formula: C7H14O4
kcf:
ATOM        11
            1   C1y C     0.1966   -0.5621
            2   C1y C    -0.5207   -0.1483
            3   C1x C     0.9103   -0.1483
            4   O2a O     0.1966   -1.3862
            5   C1y C    -0.5207    0.6759
            6   O1a O    -1.2345   -0.5621
            7   C1y C     0.9103    0.6759
            8   C1a C    -0.5172   -1.8000
            9   O2x O     0.1966    1.0862
            10  C1a C    -1.2345    1.0862
            11  O1a O     1.6207    1.0862
BOND        11
            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     5   9 1
            9     5  10 1 #Down
            10    7  11 1 #Down
            11    7   9 1


entry: C08238
formula: C36H62O31
name:
--- 
- alpha-Galactosyl-(1-6)-alpha-galactosyl-(1-6)-alpha-galactosyl-(1- 6)-alpha-galactosyl-(1-6)-alpha-glucosyl-(1-2)-beta-fructose
- Ajugose

kcf:
ATOM        67
            1   C1z C     4.5724    1.2414
            2   O2a O     4.1000    0.9690
            3   O2x O     4.9379    1.5138
            4   C1y C     4.7034    0.8034
            5   C1b C     4.2448    1.5414
            6   C1y C     3.7172    0.7034
            7   C1y C     5.3103    1.2414
            8   C1y C     5.1690    0.8034
            9   O1a O     4.4448    0.4310
            10  O1a O     3.8138    1.3241
            11  O2x O     3.3138    0.9241
            12  C1y C     3.7172    0.2379
            13  C1b C     5.6690    1.4931
            14  O1a O     5.4379    0.4310
            15  C1y C     2.9172    0.7034
            16  C1y C     3.3138    0.0069
            17  O1a O     4.1103    0.0069
            18  O1a O     6.0000    1.2345
            19  C1b C     2.5172    0.9241
            20  C1y C     2.9172    0.2379
            21  O1a O     3.3138   -0.4552
            22  O2a O     2.0552    0.6621
            23  O1a O     2.5172    0.0069
            24  C1y C     1.5966    0.4069
            25  O2x O     1.1966    0.6345
            26  C1y C     1.5966   -0.0483
            27  C1y C     0.8000    0.4069
            28  C1y C     1.1966   -0.2828
            29  O1a O     1.9931   -0.2828
            30  C1b C     0.3966    0.6414
            31  C1y C     0.8000   -0.0483
            32  O1a O     1.1966   -0.7414
            33  O2a O    -0.0103    0.4069
            34  O1a O     0.3966   -0.2828
            35  C1y C    -0.4966    0.0897
            36  O2x O    -0.8897    0.3172
            37  C1y C    -0.4966   -0.3759
            38  C1y C    -1.2931    0.0897
            39  C1y C    -0.8897   -0.6069
            40  O1a O    -0.0966   -0.6069
            41  C1b C    -1.6862    0.3172
            42  C1y C    -1.2931   -0.3759
            43  O1a O    -0.8897   -1.0621
            44  O2a O    -2.1103    0.0655
            45  O1a O    -1.6862   -0.6069
            46  C1y C    -2.5621   -0.1931
            47  O2x O    -2.9621    0.0379
            48  C1y C    -2.5621   -0.6517
            49  C1y C    -3.3690   -0.1931
            50  C1y C    -2.9621   -0.8862
            51  O1a O    -2.1655   -0.8862
            52  C1b C    -3.7621    0.0379
            53  C1y C    -3.3690   -0.6517
            54  O1a O    -2.9621   -1.3483
            55  O2a O    -4.2000   -0.2414
            56  O1a O    -3.7621   -0.8862
            57  C1y C    -4.6448   -0.5000
            58  O2x O    -5.0414   -0.2690
            59  C1y C    -4.6448   -0.9586
            60  C1y C    -5.4414   -0.5000
            61  C1y C    -5.0414   -1.1862
            62  O1a O    -4.2552   -1.1862
            63  C1y C    -5.4414   -0.9586
            64  C1b C    -5.8414   -0.2690
            65  O1a O    -5.0414   -1.6517
            66  O1a O    -5.8414   -1.1862
            67  O1a O    -6.2759   -0.5000
BOND        72
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     6   2 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1 #Down
            13    8  14 1 #Up
            14   11  15 1
            15   12  16 1
            16   12  17 1 #Down
            17   13  18 1
            18   15  19 1 #Up
            19   15  20 1
            20   16  21 1 #Up
            21   19  22 1
            22   20  23 1 #Down
            23   24  22 1 #Down
            24   24  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   26  29 1 #Down
            29   27  30 1 #Up
            30   27  31 1
            31   28  32 1 #Up
            32   30  33 1
            33   31  34 1 #Up
            34   35  33 1 #Down
            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   38  42 1
            42   39  43 1 #Up
            43   41  44 1
            44   42  45 1 #Up
            45   46  44 1 #Down
            46   46  47 1
            47   46  48 1
            48   47  49 1
            49   48  50 1
            50   48  51 1 #Down
            51   49  52 1 #Up
            52   49  53 1
            53   50  54 1 #Up
            54   52  55 1
            55   53  56 1 #Up
            56   57  55 1 #Down
            57   57  58 1
            58   57  59 1
            59   58  60 1
            60   59  61 1
            61   59  62 1 #Down
            62   60  63 1
            63   60  64 1 #Up
            64   61  65 1 #Up
            65   63  66 1 #Up
            66   64  67 1
            67    7   8 1
            68   16  20 1
            69   28  31 1
            70   39  42 1
            71   50  53 1
            72   61  63 1


entry: C08239
name: --- - beta-D-Fructofuranosyl O-beta-D-glucopyranosyl-(1-6)-alpha-D-glucopyranoside - Gentianose
formula: C18H32O16
kcf:
ATOM        34
            1   C1z C     2.7241    1.3241
            2   O2a O     1.8138    0.6586
            3   O2x O     3.3759    1.7966
            4   C1y C     2.9759    0.5690
            5   C1b C     2.1034    1.9621
            6   C1y C     1.0897    0.1759
            7   C1y C     4.0207    1.3241
            8   C1y C     3.7724    0.5690
            9   O1a O     2.5103   -0.0759
            10  O1a O     1.2793    1.5069
            11  O2x O     0.4034    0.5724
            12  C1y C     1.0897   -0.6207
            13  C1b C     4.7759    1.5690
            14  O1a O     4.2448   -0.0759
            15  C1y C    -0.2828    0.1759
            16  C1y C     0.4034   -1.0207
            17  O1a O     1.7828   -1.0207
            18  O1a O     5.3690    1.0379
            19  C1b C    -1.0379    0.7552
            20  C1y C    -0.2828   -0.6207
            21  O1a O     0.4034   -1.8172
            22  O2a O    -1.9035    0.2517
            23  O1a O    -0.9793   -1.0207
            24  C1y C    -2.6000   -0.1448
            25  O2x O    -3.2897    0.2586
            26  C1y C    -2.6000   -0.9483
            27  C1y C    -3.9828   -0.1448
            28  C1y C    -3.2897   -1.3414
            29  O1a O    -1.9035   -1.3414
            30  C1y C    -3.9828   -0.9483
            31  C1b C    -4.6793    0.2586
            32  O1a O    -3.2862   -2.1379
            33  O1a O    -4.6759   -1.3448
            34  O1a O    -5.3655   -0.1379
BOND        36
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     6   2 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1 #Down
            13    8  14 1 #Up
            14   11  15 1
            15   12  16 1
            16   12  17 1 #Down
            17   13  18 1
            18   15  19 1 #Up
            19   15  20 1
            20   16  21 1 #Up
            21   19  22 1
            22   20  23 1 #Down
            23   24  22 1 #Up
            24   24  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   26  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    7   8 1
            35   16  20 1
            36   28  30 1


entry: C08240
name: --- - Gentiobiose
formula: C12H22O11
kcf:
ATOM        23
            1   C1y C    -0.9448    0.2931
            2   O2x O    -1.6517    0.7069
            3   O2a O    -0.2345    0.7069
            4   C1y C    -0.9448   -0.5276
            5   C1y C    -2.3655    0.2931
            6   C1b C     0.5414    1.2483
            7   C1y C    -1.6517   -0.9345
            8   O1a O    -0.2345   -0.9345
            9   C1y C    -2.3655   -0.5276
            10  C1b C    -3.0759    0.7069
            11  C1y C     1.2897    0.7931
            12  O1a O    -1.6517   -1.7552
            13  O1a O    -3.0759   -0.9345
            14  O1a O    -3.7897    0.2966
            15  C1y C     1.2897   -0.0276
            16  O2x O     2.0035    1.2034
            17  C1y C     2.0035   -0.4379
            18  O1a O     0.5793   -0.4379
            19  C1y C     2.7103    0.7931
            20  C1y C     2.7103   -0.0276
            21  O1a O     2.0035   -1.2586
            22  O1a O     3.4241    1.2034
            23  O1a O     3.4241   -0.4379
BOND        24
            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   11   6 1 #Up
            11    7  12 1 #Up
            12    9  13 1 #Down
            13   10  14 1
            14   11  15 1
            15   11  16 1
            16   15  17 1
            17   15  18 1 #Down
            18   16  19 1
            19   17  20 1
            20   17  21 1 #Up
            21   19  22 1 #Up
            22   20  23 1 #Down
            23    7   9 1
            24   19  20 1


entry: C08241
formula: C12H17O10. Na
name:
--- 
- Sodium 2-O-L-rhamnopyranosyl-4-deoxy-alpha-L-threo-hex-4-eno- pyranosiduronate
- Lepidimoide

kcf:
ATOM        23
            1   C1y C     0.2931   -0.3345
            2   O2a O    -0.3586    0.0759
            3   O2x O     1.0035    0.0724
            4   C1y C     0.2931   -1.1517
            5   C1y C    -1.1172    0.4828
            6   C2y C     1.7103   -0.3345
            7   C1y C     1.0035   -1.5586
            8   O1a O    -0.4138   -1.5586
            9   C1y C    -1.8310    0.0724
            10  C1y C    -1.1172    1.2966
            11  C2x C     1.7103   -1.1517
            12  C6a C     2.4172    0.0724
            13  O1a O     1.0000   -2.3759
            14  C1y C    -2.5345    0.4828
            15  O1a O    -1.8310   -0.7448
            16  O2x O    -1.8310    1.7069
            17  O1a O    -0.4138    1.7069
            18  O6a O     2.4138    0.8897
            19  O0  O     3.2759   -0.4655 #-
            20  C1y C    -2.5345    1.2966
            21  O1a O    -3.2414    0.0724
            22  C1a C    -3.2414    1.7069
            23  Z   Na    5.3241   -0.2552 #+
BOND        23
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     5   2 1 #Down
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Up
            8     5   9 1
            9     5  10 1
            10    6  11 2
            11    6  12 1
            12    7  13 1 #Down
            13    9  14 1
            14    9  15 1 #Down
            15   10  16 1
            16   10  17 1 #Down
            17   12  18 2
            18   12  19 1
            19   14  20 1
            20   14  21 1 #Up
            21   20  22 1 #Down
            22    7  11 1
            23   16  20 1


entry: C08242
name: --- - Lychnose
formula: C24H42O21
kcf:
ATOM        45
            1   C1z C     2.2931   -0.4448
            2   O2a O     1.3035    0.0103
            3   O2x O     2.5448   -1.2138
            4   C1b C     2.2828    0.5000
            5   C1y C     2.9483    0.0310
            6   C1y C     0.5552   -0.4690
            7   C1y C     3.3517   -1.2138
            8   O2a O     1.6276    1.1897
            9   C1y C     3.6034   -0.4448
            10  O1a O     2.9483    0.8414
            11  O2x O    -0.1379   -0.0621
            12  C1y C     0.5552   -1.2759
            13  C1b C     3.8241   -1.8690
            14  C1y C     1.6241    2.0724
            15  O1a O     4.3724   -0.1966
            16  C1y C    -0.8414   -0.4690
            17  C1y C    -0.1379   -1.6793
            18  O1a O     1.2586   -1.6793
            19  O1a O     4.6310   -1.7828
            20  C1y C     0.9241    2.4793
            21  O2x O     2.3207    2.4793
            22  C1b C    -1.5448   -0.0621
            23  C1y C    -0.8414   -1.2759
            24  O1a O    -0.1379   -2.4897
            25  C1y C     0.9241    3.2862
            26  O1a O     0.2207    2.0724
            27  C1y C     2.3207    3.2862
            28  O2a O    -2.2414   -0.4655
            29  O1a O    -1.5448   -1.6793
            30  C1y C     1.6241    3.6897
            31  C1b C     0.2207    3.6897
            32  O1a O     3.0207    3.6897
            33  C1y C    -3.0724   -1.0793
            34  O1a O     1.6241    4.5000
            35  O1a O    -0.4793    3.2862
            36  O2x O    -3.7724   -0.6759
            37  C1y C    -3.0724   -1.8862
            38  C1y C    -4.4724   -1.0793
            39  C1y C    -3.7724   -2.2897
            40  O1a O    -2.3724   -2.2897
            41  C1y C    -4.4724   -1.8862
            42  C1b C    -5.1759   -0.6724
            43  O1a O    -3.7724   -3.1000
            44  O1a O    -5.1759   -2.2897
            45  O1a O    -5.8759   -1.0793
BOND        48
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1
            5     6   2 1 #Down
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    6  11 1
            11    6  12 1
            12    7  13 1 #Up
            13   14   8 1 #Down
            14    9  15 1 #Down
            15   11  16 1
            16   12  17 1
            17   12  18 1 #Down
            18   13  19 1
            19   14  20 1
            20   14  21 1
            21   16  22 1 #Up
            22   16  23 1
            23   17  24 1 #Up
            24   20  25 1
            25   20  26 1 #Down
            26   21  27 1
            27   22  28 1
            28   23  29 1 #Down
            29   25  30 1
            30   25  31 1 #Up
            31   27  32 1 #Up
            32   33  28 1 #Down
            33   30  34 1 #Up
            34   31  35 1
            35   33  36 1
            36   33  37 1
            37   36  38 1
            38   37  39 1
            39   37  40 1 #Down
            40   38  41 1
            41   38  42 1 #Up
            42   39  43 1 #Up
            43   41  44 1 #Up
            44   42  45 1
            45    7   9 1
            46   17  23 1
            47   27  30 1
            48   39  41 1


entry: C08243
name: --- - Melezitose
formula: C18H32O16
kcf:
ATOM        34
            1   C1z C     0.5034    1.8172
            2   C1y C     0.7586    1.0379
            3   O2a O    -0.2517    1.1966
            4   O2x O     1.1690    2.3000
            5   C1b C    -0.2793    2.0655
            6   O2a O     0.7759    0.1655
            7   C1y C     1.5793    1.0379
            8   C1y C    -0.9621    0.7897
            9   C1y C     1.8310    1.8172
            10  O1a O    -0.4517    2.8690
            11  C1y C     0.7690   -0.6552
            12  O1a O     2.0586    0.3690
            13  O2x O    -1.6690    1.1966
            14  C1y C    -0.9621   -0.0310
            15  C1b C     2.6138    2.0655
            16  O2x O     0.0586   -1.0621
            17  C1y C     1.4793   -1.0724
            18  C1y C    -2.3793    0.7897
            19  C1y C    -1.6690   -0.4448
            20  O1a O    -0.2517   -0.4448
            21  O1a O     3.2241    1.5172
            22  C1y C     0.0517   -1.8862
            23  C1y C     1.4759   -1.8897
            24  O1a O     2.1897   -0.6621
            25  C1y C    -2.3793   -0.0310
            26  C1b C    -3.0931    1.1966
            27  O1a O    -1.6690   -1.2655
            28  C1y C     0.7621   -2.2966
            29  C1b C    -0.6621   -2.2897
            30  O1a O     2.1828   -2.3034
            31  O1a O    -3.0931   -0.4448
            32  O1a O    -3.8069    0.7897
            33  O1a O     0.7586   -3.1172
            34  O1a O    -0.6690   -3.1103
BOND        36
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1 #Up
            5     2   6 1 #Down
            6     2   7 1
            7     8   3 1 #Down
            8     4   9 1
            9     5  10 1
            10   11   6 1 #Down
            11    7  12 1 #Up
            12    8  13 1
            13    8  14 1
            14    9  15 1 #Down
            15   11  16 1
            16   11  17 1
            17   13  18 1
            18   14  19 1
            19   14  20 1 #Down
            20   15  21 1
            21   16  22 1
            22   17  23 1
            23   17  24 1 #Down
            24   18  25 1
            25   18  26 1 #Up
            26   19  27 1 #Up
            27   22  28 1
            28   22  29 1 #Up
            29   23  30 1 #Up
            30   25  31 1 #Down
            31   26  32 1
            32   28  33 1 #Down
            33   29  34 1
            34    7   9 1
            35   19  25 1
            36   23  28 1


entry: C08244
name: --- - 2-O-alpha-L-Rhamnopyranosyl-D-glucopyranose - Neohesperidose
formula: C12H22O10
kcf:
ATOM        22
            1   C1y C    -0.6793    0.4172
            2   O2a O     0.0103    0.0207
            3   C1y C    -1.3931    0.0034
            4   C1y C    -0.6793    1.2379
            5   C1y C     0.8862   -0.4552
            6   C1y C    -2.1034    0.4172
            7   O1a O    -1.3931   -0.8172
            8   O2x O    -1.3931    1.6448
            9   O1a O     0.0310    1.6448
            10  C1y C     1.6035   -0.0448
            11  O2x O     0.8862   -1.2793
            12  C1y C    -2.1034    1.2379
            13  O1a O    -2.8138    0.0034
            14  C1y C     2.3138   -0.4552
            15  O1a O     1.6035    0.7793
            16  C1y C     1.6000   -1.6931
            17  C1b C    -2.8138    1.6448
            18  C1y C     2.3138   -1.2828
            19  O1a O     3.0276   -0.0414
            20  C1a C     1.6000   -2.5172
            21  O1a O    -3.5241    1.2379
            22  O1a O     3.0310   -1.6931
BOND        23
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     5   2 1 #Up
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1 #Down
            13   10  14 1
            14   10  15 1 #Down
            15   11  16 1
            16   12  17 1 #Up
            17   14  18 1
            18   14  19 1 #Down
            19   16  20 1 #Down
            20   17  21 1
            21   18  22 1 #Up
            22    8  12 1
            23   16  18 1


entry: C08245
name: --- - 6-O-beta-D-Xylopyranosyl-D-glucose - Primeverose
formula: C11H20O10
kcf:
ATOM        21
            1   C1y C     6.1898  -11.0225
            2   C1b C     5.4829  -10.6122
            3   C1y C     6.1898  -11.8363
            4   O2x O     6.9036  -10.6122
            5   O2a O     4.7794  -11.0156
            6   C1y C     6.9036  -12.2467
            7   O1a O     5.4829  -12.2467
            8   C1y C     7.6070  -11.0225
            9   C1y C     3.9277  -11.5501
            10  C1y C     7.6070  -11.8363
            11  O1a O     6.9036  -13.0639
            12  O1a O     8.3208  -10.6122
            13  C1y C     3.9277  -12.3708
            14  O2x O     3.2173  -11.1432
            15  O1a O     8.3105  -12.2467
            16  C1y C     3.2173  -12.7777
            17  O1a O     4.6311  -12.7777
            18  C1x C     2.5105  -11.5501
            19  C1y C     2.5105  -12.3708
            20  O1a O     3.2208  -13.5949
            21  O1a O     1.8036  -12.7811
BOND        22
            1     1   2 1 #Up
            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     9   5 1 #Up
            9     6  10 1
            10    6  11 1 #Up
            11    8  12 1 #Either
            12    9  13 1
            13    9  14 1
            14   10  15 1 #Down
            15   13  16 1
            16   13  17 1 #Down
            17   14  18 1
            18   16  19 1
            19   16  20 1 #Up
            20   19  21 1 #Down
            21    8  10 1
            22   18  19 1


entry: C08246
name: --- - Robinobiose
formula: C12H22O10
kcf:
ATOM        22
            1   C1y C     1.1379    0.8621
            2   C1y C     1.1379    0.0448
            3   O2x O     1.8517    1.2690
            4   C1b C     0.4345    1.2690
            5   C1y C     1.8517   -0.3621
            6   O1a O     0.4345   -0.3655
            7   C1y C     2.5552    0.8621
            8   O2a O    -0.3414    0.7793
            9   C1y C     2.5552    0.0448
            10  O1a O     1.8517   -1.1793
            11  O1a O     3.2621    1.2690
            12  C1y C    -1.1586    0.2379
            13  O1a O     3.2621   -0.3621
            14  C1y C    -1.1586   -0.5759
            15  O2x O    -1.8586    0.6448
            16  C1y C    -1.8586   -0.9828
            17  O1a O    -0.4483   -0.9828
            18  C1y C    -2.5621    0.2379
            19  C1y C    -2.5621   -0.5759
            20  O1a O    -1.8586   -1.7931
            21  C1a C    -3.2655    0.6448
            22  O1a O    -3.2655   -0.9828
BOND        23
            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     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Up
            11   12   8 1 #Up
            12    9  13 1 #Down
            13   12  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 1 #Down
            17   15  18 1
            18   16  19 1
            19   16  20 1 #Down
            20   18  21 1 #Down
            21   19  22 1 #Up
            22    7   9 1
            23   18  19 1


entry: C08247
name: --- - Rutinose
formula: C12H22O10
kcf:
ATOM        22
            1   C1y C     1.1310    0.8172
            2   C1y C     1.1310   -0.0034
            3   O2x O     1.8414    1.2276
            4   C1b C     0.4172    1.2276
            5   C1y C     1.8414   -0.4138
            6   O1a O     0.4172   -0.4138
            7   C1y C     2.5517    0.8172
            8   O2a O    -0.2931    0.8207
            9   C1y C     2.5517   -0.0034
            10  O1a O     1.8448   -1.2345
            11  O1a O     3.2621    1.2276
            12  C1y C    -1.1448    0.2897
            13  O1a O     3.2621   -0.4138
            14  C1y C    -1.1448   -0.5310
            15  O2x O    -1.8517    0.7034
            16  C1y C    -1.8517   -0.9379
            17  O1a O    -0.4310   -0.9379
            18  C1y C    -2.5655    0.2897
            19  C1y C    -2.5655   -0.5310
            20  O1a O    -1.8517   -1.7621
            21  C1a C    -3.2759    0.7034
            22  O1a O    -3.2759   -0.9414
BOND        23
            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     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Up
            11   12   8 1 #Up
            12    9  13 1 #Down
            13   12  14 1
            14   12  15 1
            15   14  16 1
            16   14  17 1 #Down
            17   15  18 1
            18   16  19 1
            19   16  20 1 #Down
            20   18  21 1 #Down
            21   19  22 1 #Up
            22    7   9 1
            23   18  19 1


entry: C08248
formula: C24H42O21
name:
--- 
- alpha-D-Galactosyl-(1-6)-alpha-D-galactosyl-(1-6)-beta-D-fructosyl- (2-1)-alpha-D-glucoside
- Sesamose

kcf:
ATOM        45
            1   C1z C     2.3034    1.0931
            2   O2x O     1.7069    1.5345
            3   O2a O     3.0897    0.6759
            4   C1y C     2.0759    0.3931
            5   C1b C     2.9207    1.6172
            6   C1y C     1.1069    1.0931
            7   C1y C     3.8138    0.1828
            8   C1y C     1.3379    0.3931
            9   O1a O     2.5035   -0.2034
            10  O1a O     3.6862    1.3483
            11  C1b C     0.4069    1.3207
            12  O2x O     3.7862   -0.5586
            13  C1y C     4.4724    0.5345
            14  O1a O     0.9034   -0.2034
            15  O2a O    -0.1724    0.9069
            16  C1y C     4.4241   -0.9517
            17  C1y C     5.1034    0.1414
            18  O1a O     4.4931    1.2759
            19  C1y C    -0.7759    0.4586
            20  C1y C     5.0793   -0.6034
            21  C1b C     4.3966   -1.6931
            22  O1a O     5.7586    0.4931
            23  O2x O    -1.4172    0.8310
            24  C1y C    -0.7759   -0.2793
            25  O1a O     5.7103   -0.9931
            26  O1a O     3.7379   -2.0448
            27  C1y C    -2.0586    0.4586
            28  C1y C    -1.4172   -0.6483
            29  O1a O    -0.1414   -0.6483
            30  C1b C    -2.6966    0.8310
            31  C1y C    -2.0586   -0.2793
            32  O1a O    -1.4172   -1.3862
            33  O2a O    -3.3069    0.4621
            34  O1a O    -2.6966   -0.6483
            35  C1y C    -3.9724    0.0897
            36  O2x O    -4.6069    0.4586
            37  C1y C    -3.9724   -0.6483
            38  C1y C    -5.2448    0.0897
            39  C1y C    -4.6069   -1.0138
            40  O1a O    -3.3345   -1.0138
            41  C1y C    -5.2448   -0.6483
            42  C1b C    -5.8897    0.4586
            43  O1a O    -4.6034   -1.7517
            44  O1a O    -5.8897   -1.0138
            45  O1a O    -6.5172    0.0897
BOND        48
            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 #Down
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1 #Up
            11    7  12 1
            12    7  13 1
            13    8  14 1 #Down
            14   11  15 1
            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   24  28 1
            28   24  29 1 #Down
            29   27  30 1 #Up
            30   27  31 1
            31   28  32 1 #Up
            32   30  33 1
            33   31  34 1 #Up
            34   35  33 1 #Down
            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
            41   38  42 1 #Up
            42   39  43 1 #Up
            43   41  44 1 #Up
            44   42  45 1
            45    6   8 1
            46   17  20 1
            47   28  31 1
            48   39  41 1


entry: C08249
name: --- - Pyrimidine 5'-deoxynucleotide
formula: C9H15N2O6P
kcf:
ATOM        18
            1   C1y C     1.0931   -0.8448
            2   N1y N     1.4586    0.3931
            3   O2x O     0.4379   -0.3793
            4   C1x C     0.8448   -1.6103
            5   C2x C     2.1759    0.7793
            6   C1x C     0.7621    0.8000
            7   C1y C    -0.2000   -0.8448
            8   C1y C     0.0448   -1.6103
            9   C2x C     2.1517    1.6103
            10  N2x N     0.7621    1.6103
            11  C1b C    -0.9586   -0.5966
            12  O1a O    -0.4276   -2.2517
            13  C2x C     1.4586    2.0103
            14  O2b O    -1.1172    0.1862
            15  P1b P    -1.9241    0.1862
            16  O1c O    -2.7207    0.1862
            17  O1c O    -1.9207    0.9862
            18  O3b O    -1.9276   -0.6103
BOND        19
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 2
            9     6  10 1
            10    7  11 1 #Up
            11    8  12 1 #Down
            12    9  13 1
            13   11  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 1
            17   15  18 2
            18    7   8 1
            19   10  13 2


entry: C08250
name: --- - 2-O-beta-D-Glucopyranosyl-beta-D-glucopyranose - Sophorose
formula: C12H22O11
kcf:
ATOM        23
            1   C1y C    -0.7034    0.5483
            2   O2a O     0.0793    0.1207
            3   C1y C    -1.4172    0.1345
            4   C1y C    -0.7034    1.3690
            5   C1y C     0.8345   -0.3241
            6   C1y C    -2.1276    0.5483
            7   O1a O    -1.4172   -0.6862
            8   O2x O    -1.4172    1.7759
            9   O1a O     0.0069    1.7759
            10  O2x O     0.8276   -1.1448
            11  C1y C     1.5483    0.0759
            12  C1y C    -2.1276    1.3690
            13  O1a O    -2.8379    0.1345
            14  C1y C     1.5345   -1.5655
            15  C1y C     2.2552   -0.3345
            16  O1a O     1.5552    0.8966
            17  C1b C    -2.8379    1.7759
            18  C1y C     2.2483   -1.1586
            19  C1b C     1.5241   -2.3862
            20  O1a O     2.9690    0.0655
            21  O1a O    -3.5483    1.3690
            22  O1a O     2.9552   -1.5759
            23  O1a O     0.8103   -2.7862
BOND        24
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     5   2 1 #Up
            5     3   6 1
            6     3   7 1 #Up
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    6  13 1 #Down
            13   10  14 1
            14   11  15 1
            15   11  16 1 #Down
            16   12  17 1 #Up
            17   14  18 1
            18   14  19 1 #Up
            19   15  20 1 #Up
            20   17  21 1
            21   18  22 1 #Down
            22   19  23 1
            23    8  12 1
            24   15  18 1


entry: C08251
name: --- - Umbelliferose
formula: C18H32O16
kcf:
ATOM        34
            1   C1z C     1.4759   -0.8034
            2   O2a O     0.7655   -0.0552
            3   O2x O     0.8103   -1.2759
            4   C1y C     2.1276   -1.2966
            5   C1b C     2.0414   -0.1793
            6   C1y C     0.7690    0.7414
            7   C1y C     1.0517   -2.0517
            8   C1y C     1.8621   -2.0621
            9   O1a O     2.9035   -1.0586
            10  O1a O     2.0000    0.5966
            11  C1y C     0.0621    1.1448
            12  O2x O     1.4690    1.1448
            13  C1b C     0.5655   -2.7069
            14  O1a O     2.3310   -2.7241
            15  O2a O    -0.6690    0.6414
            16  C1y C     0.0621    1.9586
            17  C1y C     1.4690    1.9586
            18  O1a O    -0.3414   -2.2724
            19  C1y C    -1.4034    0.2345
            20  C1y C     0.7690    2.3655
            21  O1a O    -0.6414    2.3690
            22  C1b C     2.1759    2.3655
            23  O2x O    -2.1069    0.6379
            24  C1y C    -1.4034   -0.5793
            25  O1a O     0.7690    3.1793
            26  O1a O     2.8759    1.9586
            27  C1y C    -2.8103    0.2345
            28  C1y C    -2.1069   -0.9862
            29  O1a O    -0.7000   -0.9862
            30  C1y C    -2.8103   -0.5793
            31  C1b C    -3.5172    0.6379
            32  O1a O    -2.1069   -1.8000
            33  O1a O    -3.5172   -0.9862
            34  O1a O    -4.2172    0.2345
BOND        36
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Down
            5     6   2 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Up
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   11  15 1 #Down
            15   11  16 1
            16   12  17 1
            17   13  18 1
            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   22  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 #Up
            33   31  34 1
            34    7   8 1
            35   17  20 1
            36   28  30 1


entry: C08252
formula: C30H52O26
name:
--- 
- beta-D-Fructofuranosyl O-alpha-D-galactopyranosyl-(1-6)-O-alpha-D-galactopyranosyl-(1-6)-O- alpha-D-galactopyranosyl-(1-6)-alpha-D-glucopyranoside
- Verbascose

kcf:
ATOM        56
            1   C1z C     4.2000    1.3000
            2   O2a O     3.7000    0.9724
            3   O2x O     4.6448    1.6172
            4   C1y C     4.3724    0.7793
            5   C1b C     3.8345    1.7483
            6   C1y C     3.1862    0.6207
            7   C1y C     5.0793    1.3000
            8   C1y C     4.9138    0.7793
            9   O1a O     4.0483    0.3379
            10  O1a O     3.2483    1.4690
            11  O2x O     2.7207    0.8931
            12  C1y C     3.1862    0.0759
            13  C1b C     5.5931    1.4862
            14  O1a O     5.2276    0.3379
            15  C1y C     2.2483    0.6207
            16  C1y C     2.7207   -0.1931
            17  O1a O     3.6552   -0.1931
            18  O1a O     5.9966    1.1000
            19  C1b C     1.7103    0.9241
            20  C1y C     2.2483    0.0759
            21  O1a O     2.7207   -0.7379
            22  O2a O     1.2103    0.6103
            23  O1a O     1.7828   -0.1931
            24  C1y C     0.6172    0.2862
            25  O2x O     0.1483    0.5586
            26  C1y C     0.6172   -0.2586
            27  C1y C    -0.3207    0.2862
            28  C1y C     0.1483   -0.5276
            29  O1a O     1.0862   -0.5276
            30  C1b C    -0.7862    0.5586
            31  C1y C    -0.3207   -0.2586
            32  O1a O     0.1483   -1.0690
            33  O2a O    -1.2759    0.2448
            34  O1a O    -0.7862   -0.5276
            35  C1y C    -1.8138   -0.0759
            36  O2x O    -2.2828    0.1931
            37  C1y C    -1.8138   -0.6172
            38  C1y C    -2.7517   -0.0759
            39  C1y C    -2.2828   -0.8931
            40  O1a O    -1.3517   -0.8931
            41  C1b C    -3.2172    0.1931
            42  C1y C    -2.7517   -0.6172
            43  O1a O    -2.2828   -1.4310
            44  O2a O    -3.7034   -0.1207
            45  O1a O    -3.2172   -0.8931
            46  C1y C    -4.2138   -0.4483
            47  O2x O    -4.6862   -0.1828
            48  C1y C    -4.2138   -0.9897
            49  C1y C    -5.1517   -0.4483
            50  C1y C    -4.6862   -1.2621
            51  O1a O    -3.7517   -1.2621
            52  C1y C    -5.1517   -0.9897
            53  C1b C    -5.6207   -0.1828
            54  O1a O    -4.6862   -1.8035
            55  O1a O    -5.6207   -1.2621
            56  O1a O    -6.2793   -0.4483
BOND        60
            1     1   2 1 #Down
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Up
            5     6   2 1 #Down
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    6  11 1
            11    6  12 1
            12    7  13 1 #Down
            13    8  14 1 #Up
            14   11  15 1
            15   12  16 1
            16   12  17 1 #Down
            17   13  18 1
            18   15  19 1 #Up
            19   15  20 1
            20   16  21 1 #Up
            21   19  22 1
            22   20  23 1 #Down
            23   24  22 1 #Down
            24   24  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   26  29 1 #Down
            29   27  30 1 #Up
            30   27  31 1
            31   28  32 1 #Up
            32   30  33 1
            33   31  34 1 #Up
            34   35  33 1 #Down
            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   38  42 1
            42   39  43 1 #Up
            43   41  44 1
            44   42  45 1 #Up
            45   46  44 1 #Down
            46   46  47 1
            47   46  48 1
            48   47  49 1
            49   48  50 1
            50   48  51 1 #Down
            51   49  52 1
            52   49  53 1 #Up
            53   50  54 1 #Up
            54   52  55 1 #Up
            55   53  56 1
            56    7   8 1
            57   16  20 1
            58   28  31 1
            59   39  42 1
            60   50  52 1


entry: C08253
name: --- - Fucoidan
formula: (C12H18O14S2)n. (C6H9O7S)n
kcf:
ATOM        46
            1   C1y C     1.5414   -0.2552
            2   C1y C     0.9241    0.1034
            3   O2a O     2.1552    0.0966
            4   C1x C     1.5414   -0.9655
            5   C1y C     0.3000   -0.2552
            6   O2a O     0.9241    0.8172
            7   C1y C     2.8586    0.5138
            8   C1y C     0.9241   -1.3172
            9   Z   *     5.1690   -2.0241
            10  O2x O     0.3000   -0.9655
            11  C1a C    -0.3172    0.1069
            12  S4a S     0.9138    1.7241
            13  C1y C     3.4793    0.1621
            14  O2x O     2.8517    1.2310
            15  O1a O     0.9241   -2.0345
            16  O3c O     1.6379    1.7172
            17  O3c O     0.1621    1.7241
            18  O0  O     0.9172    2.4759 #-
            19  C1y C     4.0931    0.5241
            20  O1a O     3.4828   -0.5448
            21  C1y C     3.4690    1.5931
            22  Z   *    -0.7793   -2.0241
            23  C1y C     4.0897    1.2345
            24  O1a O     4.7172    0.1724
            25  C1a C     3.4621    2.3034
            26  O2a O     4.7069    1.5966
            27  S4a S     5.4793    2.0621
            28  O3c O     5.8414    1.4414
            29  O3c O     5.0966    2.7138
            30  O0  O     6.1276    2.4448 #-
            31  C1y C    -4.3724    0.0724
            32  C1y C    -3.7586   -0.2897
            33  C1y C    -5.0000   -0.2897
            34  O2a O    -4.3724    0.7862
            35  C1x C    -3.7586   -1.0000
            36  O1a O    -3.1379    0.0724
            37  O2x O    -5.0000   -1.0000
            38  C1a C    -5.6241    0.0724
            39  S4a S    -4.3897    1.7000
            40  C1y C    -4.3759   -1.3586
            41  Z   *    -1.8897   -2.0207
            42  O3c O    -3.6621    1.6965
            43  O3c O    -5.1414    1.7000
            44  O0  O    -4.3862    2.4517 #-
            45  O1a O    -4.3759   -2.0759
            46  Z   *    -6.1483   -2.0586
BOND        47
            1     1   2 1
            2     1   3 1 #Up
            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
            9     5  10 1
            10    5  11 1 #Up
            11    6  12 1
            12    7  13 1
            13    7  14 1
            14    8  15 1 #Down
            15   12  16 2
            16   12  17 2
            17   12  18 1
            18   13  19 1
            19   13  20 1 #Down
            20   14  21 1
            21   15  22 1
            22   19  23 1
            23   19  24 1 #Up
            24   21  25 1 #Up
            25   23  26 1 #Up
            26   26  27 1
            27   27  28 2
            28   27  29 2
            29   27  30 1
            30   31  32 1
            31   31  33 1
            32   31  34 1 #Up
            33   32  35 1
            34   32  36 1 #Up
            35   33  37 1
            36   33  38 1 #Up
            37   34  39 1
            38   35  40 1
            39   35  41 1
            40   39  42 2
            41   39  43 2
            42   39  44 1
            43   40  45 1 #Down
            44   45  46 1
            45    8  10 1
            46   21  23 1
            47   37  40 1


entry: C08254
name: --- - Clusianose
formula: C12H24O11
kcf:
ATOM        23
            1   C1y C    -0.9897    0.1414
            2   O2x O    -1.6862    0.5517
            3   O2a O    -0.2828    0.5517
            4   C1y C    -0.9897   -0.6690
            5   C1y C    -2.3966    0.1414
            6   C1b C     0.6103    1.0448
            7   C1y C    -1.6862   -1.0724
            8   O1a O    -0.2828   -1.0724
            9   C1y C    -2.3966   -0.6690
            10  C1b C    -3.1000    0.5517
            11  C1d C     1.4000    0.5345
            12  O1a O    -1.6862   -1.8862
            13  O1a O    -3.1000   -1.0724
            14  O1a O    -3.8000    0.1448
            15  C1c C     2.1069    0.1241
            16  C1b C     0.6931    0.1241
            17  O1a O     1.4000    1.3483
            18  C1c C     2.8172    0.5345
            19  O1a O     2.1069   -0.6931
            20  O1a O     0.6966   -0.6586
            21  C1b C     3.5241    0.1241
            22  O1a O     2.8172    1.3483
            23  O1a O     4.2276    0.5345
BOND        23
            1     1   2 1
            2     1   3 1 #Down
            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   11   6 1 #Up
            11    7  12 1 #Up
            12    9  13 1 #Up
            13   10  14 1
            14   11  15 1
            15   11  16 1
            16   11  17 1 #Down
            17   15  18 1
            18   15  19 1 #Up
            19   16  20 1
            20   18  21 1
            21   18  22 1 #Down
            22   21  23 1
            23    7   9 1


entry: C08255
name: --- - Perseitol
formula: C7H16O7
kcf:
ATOM        14
            1   C1c C     0.0000    0.1172
            2   C1c C     0.7172   -0.2966
            3   C1c C    -0.7172   -0.2966
            4   O1a O     0.0000    0.9483
            5   C1c C     1.4379    0.1172
            6   O1a O     0.7172   -1.1241
            7   C1c C    -1.4379    0.1172
            8   O1a O    -0.7172   -1.1241
            9   C1b C     2.1552   -0.2966
            10  O1a O     1.4379    0.9483
            11  C1b C    -2.1552   -0.2966
            12  O1a O    -1.4379    0.9483
            13  O1a O     2.8690    0.1172
            14  O1a O    -2.8690    0.1172
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 #Down
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 1
            11    7  12 1 #Down
            12    9  13 1
            13   11  14 1


entry: C08257
name: --- - (-)-Quebrachitol
formula: C7H14O6
kcf:
ATOM        13
            1   C1y C    -0.5517    0.3828
            2   C1y C     0.1655    0.7966
            3   C1y C    -0.5517   -0.4448
            4   O2a O    -1.2690    0.7966
            5   C1y C     0.8828    0.3828
            6   O1a O     0.1655    1.6241
            7   C1y C     0.1655   -0.8621
            8   O1a O    -1.2690   -0.8621
            9   C1a C    -1.9897    0.3862
            10  C1y C     0.8828   -0.4448
            11  O1a O     1.6000    0.7966
            12  O1a O     0.1655   -1.6897
            13  O1a O     1.6000   -0.8621
BOND        13
            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 #Up
            8     4   9 1
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1 #Down
            12   10  13 1 #Down
            13    7  10 1


entry: C08258
name: --- - (+)-Quercitol - d-Quercitol
formula: C6H12O5
kcf:
ATOM        11
            1   C1y C    -0.5897    0.3414
            2   C1y C     0.1310    0.7517
            3   C1y C    -0.5897   -0.4897
            4   O1a O    -1.3069    0.7552
            5   C1y C     0.8483    0.3414
            6   O1a O     0.1310    1.5828
            7   C1y C     0.1310   -0.9069
            8   O1a O    -1.3069   -0.9069
            9   C1x C     0.8483   -0.4897
            10  O1a O     1.5655    0.7517
            11  O1a O     0.1310   -1.7345
BOND        11
            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 #Down
            8     5   9 1
            9     5  10 1 #Down
            10    7  11 1 #Up
            11    7   9 1


entry: C08259
name: --- - (-)-Viburnitol
formula: C6H12O5
kcf:
ATOM        11
            1   C1y C     0.5862   -0.3379
            2   C1y C     0.5862    0.4897
            3   C1y C    -0.1310   -0.7552
            4   O1a O     1.3069   -0.7552
            5   C1y C    -0.1310    0.9034
            6   O1a O     1.3069    0.9034
            7   C1y C    -0.8483   -0.3379
            8   O1a O    -0.1276   -1.5828
            9   C1x C    -0.8483    0.4897
            10  O1a O    -0.1276    1.7345
            11  O1a O    -1.5690   -0.7552
BOND        11
            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     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Down
            11    7   9 1


entry: C08260
name: --- - Volemitol - D-glycero-D-manno-Heptitol
formula: C7H16O7
kcf:
ATOM        14
            1   C1c C     0.0000    0.1172
            2   C1c C    -0.7172   -0.2966
            3   C1c C     0.7172   -0.2966
            4   O1a O     0.0000    0.9483
            5   C1c C    -1.4379    0.1172
            6   O1a O    -0.7172   -1.1241
            7   C1c C     1.4379    0.1172
            8   O1a O     0.7172   -1.1241
            9   C1b C    -2.1552   -0.2966
            10  O1a O    -1.4379    0.9483
            11  C1b C     2.1552   -0.2966
            12  O1a O     1.4379    0.9483
            13  O1a O    -2.8690    0.1172
            14  O1a O     2.8690    0.1172
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1 #Up
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1
            11    7  12 1 #Down
            12    9  13 1
            13   11  14 1


entry: C08261
name: --- - Azelaic acid - Nonanedioic acid - 1,7-Heptanedicarboxylic acid
formula: C9H16O4
kcf:
ATOM        13
            1   C6a C    -2.8690    0.0655
            2   C1b C    -2.1552   -0.3517
            3   O6a O    -3.5897   -0.3517
            4   O6a O    -2.8690    0.8931
            5   C1b C    -1.4379    0.0655
            6   C1b C    -0.7172   -0.3517
            7   C1b C     0.0000    0.0655
            8   C1b C     0.7172   -0.3517
            9   C1b C     1.4379    0.0655
            10  C1b C     2.1552   -0.3517
            11  C6a C     2.8690    0.0655
            12  O6a O     3.5897   -0.3517
            13  O6a O     2.8690    0.8931
BOND        12
            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     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 2


entry: C08262
name: --- - 3-Methylbutanoic acid - Isovaleric acid
formula: C5H10O2
kcf:
ATOM        7
            1   C1c C     0.7138   -0.0586
            2   C1b C     0.0000   -0.4724
            3   C1a C     1.4276   -0.4724
            4   C1a C     0.7138    0.7655
            5   C6a C    -0.7138   -0.0586
            6   O6a O    -1.4276   -0.4724
            7   O6a O    -0.7138    0.7655
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     5   6 1
            6     5   7 2


entry: C08263
name: --- - beta-Alaninebetaine - Trimethylalanine
formula: C6H13NO2
kcf:
ATOM        9
            1   N1d N     0.8759   -0.1345 #+
            2   C1b C     0.1586    0.2759
            3   C1a C     0.8724   -0.9621
            4   C1a C     1.5931    0.2828
            5   C1a C     1.5931   -0.5517
            6   C1b C    -0.5586   -0.1379
            7   C6a C    -1.2759    0.2724
            8   O6a O    -1.2690    1.1000
            9   O0  O    -1.9862   -0.1448 #-
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     6   7 1
            7     7   8 2
            8     7   9 1


entry: C08264
name: --- - L-Albizziine - Albizziin
formula: C4H9N3O3
kcf:
ATOM        10
            1   C1c C    -0.6448   -0.2897
            2   C1b C     0.0724    0.1241
            3   C6a C    -1.3621    0.1172
            4   N1a N    -0.6483   -1.1207
            5   N1b N     0.7897   -0.2862
            6   O6a O    -2.0759   -0.2931
            7   O6a O    -1.3655    0.9483
            8   C5a C     1.5069    0.1276
            9   N1a N     2.2241   -0.2828
            10  O5a O     1.5035    0.9552
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     8  10 2


entry: C08265
name: --- - Alliin
formula: C6H11NO3S
kcf:
ATOM        11
            1   S4a S     0.5862   -0.1103
            2   C1b C    -0.1310    0.3000
            3   C1b C     1.3035    0.3034
            4   O3c O     0.5828   -0.9379
            5   C1c C    -0.8448   -0.1138
            6   C2b C     2.0207   -0.1069
            7   C6a C    -1.5586    0.2931
            8   N1a N    -0.8483   -0.9448
            9   C2a C     2.7345    0.3103
            10  O6a O    -2.2759   -0.1172
            11  O6a O    -1.5655    1.1241
BOND        10
            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     5   8 1 #Down
            8     6   9 2
            9     7  10 1
            10    7  11 2


entry: C08266
name: --- - L-alpha-Amino-gamma-oxalylaminobutyric acid
formula: C6H10N2O5
kcf:
ATOM        13
            1   C1c C    -1.4345   -0.1897
            2   C6a C    -2.1517    0.2207
            3   C1b C    -0.7172    0.2207
            4   N1a N    -1.4379   -1.0207
            5   O6a O    -2.8621   -0.1897
            6   O6a O    -2.1448    1.0517
            7   C1b C     0.0000   -0.1897
            8   N1b N     0.7172    0.2207
            9   C5a C     1.4310   -0.1897
            10  C6a C     2.1483    0.2207
            11  O5a O     1.4379   -1.0207
            12  O6a O     2.8621   -0.1897
            13  O6a O     2.1552    1.0517
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    9  11 2
            11   10  12 1
            12   10  13 2


entry: C08267
formula: C4H7NO2
name:
--- 
- L-Azetidine 2-carboxylic acid
- Azetidyl-2-carboxylic acid
- (S)-(-)-Azetidine-2-carboxylic acid

kcf:
ATOM        7
            1   C1y C     0.0724   -0.2379
            2   C1x C     0.6621    0.3448
            3   N1x N     0.6586   -0.8241
            4   C6a C    -0.6379    0.1793
            5   C1x C     1.2448   -0.2414
            6   O6a O    -1.3586   -0.2379
            7   O6a O    -0.6414    1.0138
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     4   6 1
            6     4   7 2
            7     3   5 1


entry: C08268
name: --- - L-Baikiain - 4,5-Dehydropipecolic acid
formula: C6H9NO2
kcf:
ATOM        9
            1   C1y C    -0.1655    0.0828
            2   C1x C     0.5414    0.5172
            3   N1x N    -0.1379   -0.7379
            4   C6a C    -0.8862    0.4828
            5   C2x C     1.2690    0.1241
            6   C1x C     0.5828   -1.1310
            7   O6a O    -1.5897    0.0517
            8   O6a O    -0.9069    1.3035
            9   C2x C     1.2897   -0.7000
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 2
            9     6   9 1


entry: C08269
name: --- - (-)-Betonicine - Betonicine
formula: C7H13NO3
kcf:
ATOM        11
            1   C1y C    -0.2241    0.1241
            2   N2y N     0.0345   -0.6621 #+
            3   C1x C     0.4448    0.6103
            4   C6a C    -0.9310    0.5448
            5   C1x C     0.8586   -0.6621
            6   C1a C    -0.7931   -0.6586
            7   C1a C     0.2448   -1.4552
            8   C1y C     1.1138    0.1241
            9   O6a O    -0.9345    1.3690
            10  O0  O    -1.6448    0.1310 #-
            11  O1a O     1.8276    0.5414
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    8  11 1 #Up
            11    5   8 1


entry: C08270
name: --- - L-Canaline - Canaline
formula: C4H10N2O3
kcf:
ATOM        9
            1   C1c C    -0.4759   -0.1828
            2   C6a C    -1.1931    0.2241
            3   C1b C     0.2414    0.2276
            4   N1a N    -0.4793   -1.0138
            5   O6a O    -1.9103   -0.1897
            6   O6a O    -1.1966    1.0552
            7   C1b C     0.9552   -0.1793
            8   O2a O     1.6724    0.2345
            9   N1a N     2.3897   -0.1759
BOND        8
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     7   8 1
            8     8   9 1


entry: C08271
name: --- - Coprine
formula: C8H14N2O4
kcf:
ATOM        14
            1   C1z C     1.9862    0.0138
            2   N1b N     1.2931   -0.4207
            3   C1x C     2.3862    0.7690
            4   C1x C     1.5793    0.7621
            5   O1a O     2.6828   -0.4172
            6   C5a C     0.5966    0.0103
            7   C1b C    -0.0966   -0.4207
            8   O5a O     0.5931    0.8793
            9   C1b C    -0.7931    0.0103
            10  C1c C    -1.4897   -0.4207
            11  C6a C    -2.1828    0.0103
            12  N1a N    -1.4931   -1.2276
            13  O6a O    -2.8759   -0.4207
            14  O6a O    -2.1862    0.8793
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     6   7 1
            7     6   8 2
            8     7   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 1 #Down
            12   11  13 1
            13   11  14 2
            14    3   4 1


entry: C08272
name: --- - Kinetin - 6-Furfuryladenine
formula: C10H9N5O
kcf:
ATOM        16
            1   C8y C     0.1379   -0.9448
            2   C8y C    -0.5759   -0.5276
            3   C8y C     0.1310   -1.7690
            4   N5x N     0.9241   -0.6966
            5   N1b N    -0.5759    0.2966
            6   N5x N    -1.2931   -0.9345
            7   N4x N     0.9103   -2.0310
            8   N5x N    -0.5862   -2.1793
            9   C8x C     1.4034   -1.3690
            10  C1b C     0.1414    0.7103
            11  C8x C    -1.3000   -1.7586
            12  C8y C     0.1345    1.5345
            13  C8x C     0.8103    2.0241
            14  O2x O    -0.5379    2.0241
            15  C8x C     0.5517    2.8103
            16  C8x C    -0.2759    2.8103
BOND        18
            1     1   2 1
            2     1   3 2
            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 1
            10    6  11 1
            11   10  12 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16    7   9 1
            17    8  11 2
            18   15  16 2


entry: C08273
name: --- - 2,5-Dihydrophenylalanine
formula: C9H13NO2
kcf:
ATOM        12
            1   C2y C     0.5379    0.1103
            2   C1b C    -0.1793    0.5172
            3   C1x C     1.2586    0.5172
            4   C2x C     0.5345   -0.7207
            5   C1c C    -0.8966    0.1069
            6   C2x C     1.9759    0.1034
            7   C1x C     1.2517   -1.1414
            8   C6a C    -1.6138    0.5138
            9   N1a N    -0.9000   -0.7241
            10  C2x C     1.9724   -0.7276
            11  O6a O    -2.3241    0.1000
            12  O6a O    -1.6172    1.3414
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 1 #Down
            9     6  10 2
            10    8  11 1
            11    8  12 2
            12    7  10 1


entry: C08275
name: --- - L-Djenkolic acid - Djenkolic acid
formula: C7H14N2O4S2
kcf:
ATOM        15
            1   C1c C    -2.1483   -0.1966
            2   C1b C    -1.4310    0.2138
            3   C6a C    -2.8621    0.2103
            4   N1a N    -2.1517   -1.0276
            5   S2a S    -0.7172   -0.1931
            6   O6a O    -3.5793   -0.2034
            7   O6a O    -2.8655    1.0414
            8   C1b C     0.0000    0.2172
            9   S2a S     0.7172   -0.1897
            10  C1b C     1.4345    0.2241
            11  C1c C     2.1517   -0.1862
            12  C6a C     2.8621    0.2276
            13  N1a N     2.1483   -1.0138
            14  O6a O     3.5793   -0.1828
            15  O6a O     2.8586    1.0552
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   11  13 1 #Up
            13   12  14 1
            14   12  15 2


entry: C08276
name: --- - 3-(Methylthio)propionic acid - 3-Methylthiopropionate
formula: C4H8O2S
kcf:
ATOM        7
            1   C1b C    -0.2034   -0.3552
            2   C6a C    -0.9172    0.0586
            3   C1b C     0.5103    0.0586
            4   O6a O    -1.6345   -0.3552
            5   O6a O    -0.9172    0.8828
            6   S2a S     1.2241   -0.3552
            7   C1a C     1.9379    0.0586
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     6   7 1


entry: C08277
name: --- - Sebacic acid - Decanedioic acid
formula: C10H18O4
kcf:
ATOM        14
            1   C6a C    -3.2448    0.1793
            2   C1b C    -2.5207   -0.2207
            3   O6a O    -3.9552   -0.2310
            4   O6a O    -3.2448    1.0172
            5   C1b C    -1.8035    0.1966
            6   C1b C    -1.0724   -0.2034
            7   C1b C    -0.3552    0.2000
            8   C1b C     0.3621   -0.1966
            9   C1b C     1.0690    0.2103
            10  C1b C     1.8069   -0.1966
            11  C1b C     2.5138    0.2276
            12  C6a C     3.2414   -0.1897
            13  O6a O     3.9517    0.2276
            14  O6a O     3.2483   -1.0103
BOND        13
            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     8   9 1
            9     9  10 1
            10   10  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 2


entry: C08278
formula: C8H14O4
name:
--- 
- Suberic acid
- Cork acid
- 1,8-Octanedioic acid
- Octanedioic acid
- 1,6-Hexanedicarboxylic acid

kcf:
ATOM        12
            1   C6a C    -2.5138    0.2069
            2   C1b C    -1.7931   -0.2069
            3   O6a O    -3.2310   -0.2069
            4   O6a O    -2.5138    1.0345
            5   C1b C    -1.0759    0.2069
            6   C1b C    -0.3586   -0.2069
            7   C1b C     0.3586    0.2069
            8   C1b C     1.0759   -0.2069
            9   C1b C     1.7931    0.2069
            10  C6a C     2.5138   -0.2069
            11  O6a O     3.2310    0.2069
            12  O6a O     2.5138   -1.0345
BOND        11
            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     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 2


entry: C08279
name: --- - Tiglic acid - (E)-2,3-Dimethylacrylic acid
formula: C5H8O2
kcf:
ATOM        7
            1   C2c C     0.1034   -0.1759
            2   C6a C    -0.6172    0.2345
            3   C2b C     0.8207    0.2345
            4   C1a C     0.1034   -1.0069
            5   O6a O    -1.3345   -0.1759
            6   O6a O    -0.6172    1.0655
            7   C1a C     1.5414   -0.1759
BOND        6
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1


entry: C08280
name: --- - L-gamma-Glutamyl-L-hypoglycin - Hypoglycine B
formula: C12H18N2O5
kcf:
ATOM        19
            1   C1y C     1.8966    0.8379
            2   C1b C     1.1828    1.2552
            3   C2y C     2.7207    0.8276
            4   C1x C     2.2966    0.1172
            5   C1c C     0.4621    0.8483
            6   C2a C     3.4414    1.2310
            7   N1b N     0.4552    0.0207
            8   C6a C    -0.2517    1.2655
            9   C5a C     0.4483   -0.8069
            10  O6a O    -0.9690    0.8621
            11  O6a O    -0.2379    2.0931
            12  C1b C    -0.2655   -1.2207
            13  O5a O     1.1621   -1.2207
            14  C1b C    -0.9828   -0.8103
            15  C1c C    -1.7000   -1.2241
            16  C6a C    -2.4172   -0.8138
            17  N1a N    -1.6965   -2.0517
            18  O6a O    -3.1310   -1.2276
            19  O6a O    -2.4138    0.0138
BOND        19
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 2
            6     5   7 1 #Down
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 2
            11    9  12 1
            12    9  13 2
            13   12  14 1
            14   14  15 1
            15   15  16 1
            16   15  17 1 #Down
            17   16  18 1
            18   16  19 2
            19    3   4 1


entry: C08281
name: --- - Docosanoic acid - Docosanoate - Behenic acid
formula: C22H44O2
kcf:
ATOM        24
            1   C1b C    -1.4379   -0.2034
            2   C1b C    -0.8931    0.1172
            3   C1b C    -1.9931    0.1103
            4   C1b C    -0.3276   -0.1897
            5   C1b C    -2.5414   -0.2207
            6   C1b C     0.2414    0.1310
            7   C1b C    -3.1138    0.0966
            8   C1b C     0.7862   -0.1724
            9   C1b C    -3.6690   -0.2276
            10  C1b C     1.3448    0.1414
            11  C1b C    -4.2241    0.0897
            12  C1b C     1.9069   -0.1690
            13  C1b C    -4.7793   -0.2483
            14  C1b C     2.4552    0.1690
            15  C6a C    -5.3483    0.0724
            16  C1b C     3.0103   -0.1448
            17  O6a O    -5.9069   -0.2655
            18  O6a O    -5.3379    0.6862
            19  C1b C     3.5793    0.1862
            20  C1b C     4.1310   -0.1276
            21  C1b C     4.6862    0.1897
            22  C1b C     5.2448   -0.1172
            23  C1b C     5.8103    0.2069
            24  C1a C     6.3690   -0.1069
BOND        23
            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
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1


entry: C08282
name: --- - Chaulmoogric acid
formula: C18H32O2
kcf:
ATOM        20
            1   C1y C     4.0517   -0.1034
            2   C1x C     4.7276    0.3828
            3   C2x C     4.3035   -0.8862
            4   C1b C     3.3276    0.3172
            5   C1x C     5.4035   -0.1172
            6   C2x C     5.1241   -0.8931
            7   C1b C     2.6138   -0.1000
            8   C1b C     1.8931    0.3069
            9   C1b C     1.1897   -0.1138
            10  C1b C     0.4759    0.2931
            11  C1b C    -0.2345   -0.1310
            12  C1b C    -0.9586    0.2690
            13  C1b C    -1.6655   -0.1517
            14  C1b C    -2.3862    0.2448
            15  C1b C    -3.0931   -0.1897
            16  C1b C    -3.8103    0.2069
            17  C1b C    -4.5207   -0.2276
            18  C6a C    -5.2379    0.1655
            19  O6a O    -5.9483   -0.2621
            20  O6a O    -5.2586    0.9931
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     7   8 1
            8     8   9 1
            9     9  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   18  19 1
            19   18  20 2
            20    5   6 1


entry: C08283
name: --- - Homostachydrine
formula: C8H15NO2
kcf:
ATOM        11
            1   C1y C    -0.0621    0.3414
            2   N2y N    -0.0655   -0.4897 #+
            3   C6a C    -0.7793    0.7517
            4   C1x C     0.6552    0.7586
            5   C1x C     0.6483   -0.9034
            6   C1a C    -0.7862   -0.8966
            7   C1a C    -0.0724   -1.3172
            8   O6a O    -0.7828    1.5828
            9   O0  O    -1.4966    0.3379 #-
            10  C1x C     1.3759    0.3345
            11  C1x C     1.3690   -0.4966
BOND        11
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 2
            8     3   9 1
            9     4  10 1
            10    5  11 1
            11   10  11 1


entry: C08284
name: --- - gamma-Hydroxy-L-arginine
formula: C6H14N4O3
kcf:
ATOM        13
            1   C1b C    -0.6034    0.2207
            2   C1c C     0.1103   -0.1897
            3   C1c C    -1.3207   -0.1931
            4   C1b C     0.8276    0.2241
            5   O1a O     0.1069   -1.0172
            6   C6a C    -2.0379    0.2138
            7   N1a N    -1.3241   -1.0241
            8   N1b N     1.5448   -0.1862
            9   O6a O    -2.7552   -0.1966
            10  O6a O    -2.0414    1.0448
            11  C2c C     2.2621    0.2276
            12  N1a N     2.9759   -0.1793
            13  N2a N     2.2586    1.0552
BOND        12
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 1 #Down
            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: C08285
name: --- - 10,16-Dihydroxyhexadecanoic acid - Hexadecanoic acid, 10,16-dihydroxy-
formula: C16H32O4
kcf:
ATOM        20
            1   C1b C     0.5724    0.2069
            2   C1c C     1.2931   -0.2069
            3   C1b C    -0.1414   -0.2069
            4   C1b C     2.0103    0.2069
            5   O1a O     1.2931   -1.0345
            6   C1b C    -0.8586    0.2069
            7   C1b C     2.7276   -0.2069
            8   C1b C    -1.5793   -0.2069
            9   C1b C     3.4483    0.2069
            10  C1b C    -2.2966    0.2069
            11  C1b C     4.1655   -0.2069
            12  C1b C    -3.0172   -0.2069
            13  C1b C     4.8862    0.2069
            14  C1b C    -3.7345    0.2069
            15  C1b C     5.6035   -0.2069
            16  C1b C    -4.4517   -0.2069
            17  O1a O     6.3172    0.2069
            18  C6a C    -5.1724    0.2069
            19  O6a O    -5.8862   -0.2069
            20  O6a O    -5.1724    1.0345
BOND        19
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Either
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   18  19 1
            19   18  20 2


entry: C08286
name: --- - (+)-gamma-Hydroxy-L-homoarginine
formula: C7H16N4O3
kcf:
ATOM        14
            1   C1b C    -0.9172    0.3517
            2   C1c C    -0.2069   -0.0586
            3   C1c C    -1.6345   -0.0621
            4   C1b C     0.5103    0.3552
            5   O1a O    -0.2103   -0.8862
            6   C6a C    -2.3517    0.3448
            7   N1a N    -1.6379   -0.8897
            8   C1b C     1.2276   -0.0552
            9   O6a O    -3.0690   -0.0655
            10  O6a O    -2.3552    1.1759
            11  N1b N     1.9448    0.3586
            12  C2c C     2.6621   -0.0483
            13  N1a N     3.3793    0.3621
            14  N2a N     2.6586   -0.8793
BOND        13
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Up
            5     3   6 1
            6     3   7 1 #Down
            7     4   8 1
            8     6   9 1
            9     6  10 2
            10    8  11 1
            11   11  12 1
            12   12  13 1
            13   12  14 2


entry: C08287
name: --- - L-Hypoglycin
formula: C7H11NO2
kcf:
ATOM        10
            1   C1y C     0.8000   -0.0897
            2   C2y C     1.6241   -0.0897
            3   C1b C     0.0828    0.3172
            4   C1x C     1.2069   -0.8069
            5   C2a C     2.3379    0.3310
            6   C1c C    -0.6345   -0.0931
            7   C6a C    -1.3517    0.3138
            8   N1a N    -0.6379   -0.9241
            9   O6a O    -2.0690   -0.1000
            10  O6a O    -1.3552    1.1414
BOND        10
            1     1   2 1
            2     1   3 1 #Up
            3     1   4 1
            4     2   5 2
            5     3   6 1
            6     6   7 1
            7     6   8 1 #Down
            8     7   9 1
            9     7  10 2
            10    2   4 1


entry: C08288
name: --- - L-Indospicine
formula: C7H15N3O2
kcf:
ATOM        12
            1   C1b C    -0.5966    0.1345
            2   C1b C     0.1207   -0.2724
            3   C1c C    -1.3138   -0.2793
            4   C1b C     0.8379    0.1379
            5   C6a C    -2.0276    0.1310
            6   N1a N    -1.3172   -1.1069
            7   C1b C     1.5552   -0.2690
            8   O6a O    -2.7448   -0.2828
            9   O6a O    -2.0345    0.9586
            10  C2c C     2.2724    0.1414
            11  N1a N     2.9828   -0.2655
            12  N2a N     2.2655    0.9724
BOND        11
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 1 #Down
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     7  10 1
            10   10  11 1
            11   10  12 2


entry: C08289
name: --- - Isowillardiine
formula: C7H9N3O4
kcf:
ATOM        14
            1   N4y N     0.4483    0.1000
            2   C1b C    -0.2621    0.5172
            3   C8y C     0.4483   -0.7241
            4   C8y C     1.1724    0.5172
            5   C1c C    -0.9793    0.1000
            6   C8x C     1.1655   -1.1414
            7   O5x O    -0.1414   -1.3103
            8   N4x N     1.8897    0.0966
            9   O5x O     1.1655    1.3517
            10  C6a C    -1.6965    0.5138
            11  N1a N    -0.9828   -0.7276
            12  C8x C     1.8862   -0.7310
            13  O6a O    -2.4138    0.0966
            14  O6a O    -1.7000    1.3414
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 2
            12   10  13 1
            13   10  14 2
            14    8  12 1


entry: C08290
name: --- - L-Lathyrine - Lathyrine
formula: C7H10N4O2
kcf:
ATOM        13
            1   C8y C     0.3276    0.0655
            2   C1b C    -0.3862    0.4793
            3   N5x N     1.0517    0.4793
            4   C8x C     0.3276   -0.7586
            5   C1c C    -1.1000    0.0655
            6   C8y C     1.7690    0.0621
            7   C8x C     1.0414   -1.1793
            8   C6a C    -1.8172    0.4724
            9   N1a N    -1.1035   -0.7621
            10  N5x N     1.7621   -0.7655
            11  N1a N     2.4793    0.4828
            12  O6a O    -2.5310    0.0621
            13  O6a O    -1.8207    1.3035
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     5   9 1 #Down
            9     6  10 1
            10    6  11 1
            11    8  12 1
            12    8  13 2
            13    7  10 2


entry: C08291
name: --- - 3-Methylamino-L-alanine
formula: C4H10N2O2
kcf:
ATOM        8
            1   C1c C    -0.1793   -0.2069
            2   C1b C     0.5379    0.2069
            3   C6a C    -0.8931    0.2034
            4   N1a N    -0.1828   -1.0345
            5   N1b N     1.2552   -0.2000
            6   O6a O    -1.6103   -0.2103
            7   O6a O    -0.8966    1.0310
            8   C1a C     1.9690    0.2103
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1


entry: C08292
name: --- - alpha-(Methylenecyclopropyl)glycine
formula: C6H9NO2
kcf:
ATOM        9
            1   C1y C     0.4000    0.0483
            2   C1c C    -0.3172   -0.3690
            3   C2y C     1.1138    0.4655
            4   C1x C     1.1138   -0.3655
            5   C6a C    -1.0310    0.0379
            6   N1a N    -0.3207   -1.2000
            7   C2a C     1.8276    0.8862
            8   O6a O    -1.7483   -0.3724
            9   O6a O    -1.0345    0.8690
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 2
            7     5   8 1
            8     5   9 2
            9     3   4 1


entry: C08293
name: --- - Se-Methyl-L-selenocysteine
formula: C4H9NO2Se
kcf:
ATOM        8
            1   C1c C    -0.1793   -0.2069
            2   C1b C     0.5379    0.2069
            3   C6a C    -0.8931    0.2069
            4   N1a N    -0.1828   -1.0345
            5   Z   Se    1.2552   -0.2069
            6   O6a O    -1.6103   -0.2069
            7   O6a O    -0.8966    1.0345
            8   C1a C     1.9690    0.2069
BOND        7
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1


entry: C08294
name: --- - O-Oxalylhomoserine
formula: C6H9NO6
kcf:
ATOM        13
            1   C1c C     0.2241    0.5690
            2   N1b N     0.2207   -0.2586
            3   C1b C     0.9379    0.9828
            4   C6a C    -0.4931    0.9828
            5   C5a C    -0.4966   -0.6655
            6   C1b C     1.6448    0.5690
            7   O6a O    -1.2103    0.5690
            8   O6a O    -0.4966    1.8103
            9   C6a C    -0.5000   -1.4931
            10  O5a O    -1.2069   -0.2517
            11  O1a O     2.3690    0.9828
            12  O6a O    -1.2138   -1.9000
            13  O6a O     0.2138   -1.9069
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 2
            10    6  11 1
            11    9  12 1
            12    9  13 2


entry: C08295
name: --- - S-[(E)-Prop-1-enyl]-L-cysteine S-oxide
formula: C6H11NO3S
kcf:
ATOM        11
            1   S4a S     0.5862   -0.1103
            2   C1b C    -0.1310    0.3000
            3   C2b C     1.3035    0.3034
            4   O3c O     0.5828   -0.9379
            5   C1c C    -0.8448   -0.1138
            6   C2b C     2.0207   -0.1069
            7   C6a C    -1.5586    0.2931
            8   N1a N    -0.8483   -0.9414
            9   C1a C     2.7345    0.3069
            10  O6a O    -2.2759   -0.1172
            11  O6a O    -1.5655    1.1241
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     3   6 2
            6     5   7 1
            7     5   8 1 #Down
            8     6   9 1
            9     7  10 1
            10    7  11 2


entry: C08296
name: --- - Quisqualic acid
formula: C5H7N3O5
kcf:
ATOM        13
            1   N4y N     0.3897   -0.0103
            2   C8y C     1.0621    0.4828
            3   O7x O     0.6483   -0.7966
            4   C1b C    -0.3276    0.4103
            5   N4x N     1.7379   -0.0103
            6   O5x O     1.0552    1.3103
            7   C8y C     1.4759   -0.7966
            8   C1c C    -1.0448   -0.0069
            9   O7x O     2.0586   -1.3862
            10  C6a C    -1.7621    0.4069
            11  N1a N    -1.0483   -0.8345
            12  O6a O    -2.4793   -0.0103
            13  O6a O    -1.7655    1.2345
BOND        13
            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     4   8 1
            8     7   9 2
            9     8  10 1
            10    8  11 1 #Down
            11   10  12 1
            12   10  13 2
            13    5   7 1


entry: C08297
name: --- - L-Selenocystathionine
formula: C7H14N2O4Se
kcf:
ATOM        14
            1   C1c C    -1.7862   -0.2379
            2   C1b C    -1.0759    0.1862
            3   C6a C    -2.5103    0.1552
            4   N1a N    -1.7690   -1.0655
            5   C1b C    -0.3552   -0.2138
            6   O6a O    -3.2207   -0.2655
            7   O6a O    -2.5207    0.9862
            8   Z   Se    0.3517    0.2138
            9   C1b C     1.0759   -0.1862
            10  C1c C     1.7862    0.2379
            11  C6a C     2.5069   -0.1586
            12  N1a N     1.7759    1.0655
            13  O6a O     3.2172    0.2655
            14  O6a O     2.5276   -0.9862
BOND        13
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 1 #Down
            12   11  13 1
            13   11  14 2


entry: C08298
name: --- - Tricholomic acid - alpha-Amino-3-oxo-5-isoxazolidineacetic acid
formula: C5H8N2O4
kcf:
ATOM        11
            1   C1y C     0.1138   -0.0931
            2   O2x O     0.7862   -0.5793
            3   C1x C     0.3759    0.6966
            4   C1c C    -0.5966   -0.5103
            5   N1x N     1.4621   -0.0931
            6   C5x C     1.2034    0.6966
            7   C6a C    -1.3138   -0.1034
            8   N1a N    -0.6000   -1.3414
            9   O5x O     1.9172    1.1172
            10  O6a O    -2.0310   -0.5138
            11  O6a O    -1.3172    0.7276
BOND        11
            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 1 #Down
            8     6   9 2
            9     7  10 1
            10    7  11 2
            11    5   6 1


entry: C08299
name: --- - Bufotenine - Bufotenin
formula: C12H16N2O
kcf:
ATOM        15
            1   C8y C    -0.1552    0.5138
            2   C8y C    -0.1483    1.3414
            3   C8y C     0.6310    0.2552
            4   C8x C    -0.8655    0.1000
            5   N4x N     0.6414    1.5897
            6   C8x C    -0.8655    1.7586
            7   C8x C     1.1241    0.9207
            8   C1b C     1.0448   -0.4586
            9   C8y C    -1.5862    0.5138
            10  C8x C    -1.5862    1.3414
            11  C1b C     0.6310   -1.1759
            12  O1a O    -2.3069    0.1000
            13  N1c N     1.0483   -1.8931
            14  C1a C     0.6276   -2.6069
            15  C1a C     1.7621   -2.3034
BOND        16
            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     6  10 2
            10    8  11 1
            11    9  12 1
            12   11  13 1
            13   13  14 1
            14   13  15 1
            15    5   7 1
            16    9  10 1


entry: C08300
name: --- - D-Cathine - Cathine - (+)-Norpseudoephedrine
formula: C9H13NO
kcf:
ATOM        11
            1   C8y C     0.1966    0.1103
            2   C1c C    -0.5207    0.5241
            3   C8x C     0.9138    0.5241
            4   C8x C     0.1966   -0.7172
            5   C1c C    -1.2379    0.1172
            6   O1a O    -0.5241    1.3552
            7   C8x C     1.6276    0.1138
            8   C8x C     0.9138   -1.1310
            9   C1a C    -1.9552    0.5276
            10  N1a N    -1.2414   -0.7138
            11  C8x C     1.6276   -0.7138
BOND        11
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     3   7 1
            7     4   8 2
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 2
            11    8  11 1


entry: C08301
name: --- - D-Cathinone - Cathinone
formula: C9H11NO
kcf:
ATOM        11
            1   C8y C     0.1966    0.1172
            2   C5a C    -0.5207    0.5276
            3   C8x C     0.1931   -0.7138
            4   C8x C     0.9172    0.5241
            5   C1c C    -1.2379    0.1172
            6   O5a O    -0.5241    1.3586
            7   C8x C     0.9103   -1.1345
            8   C8x C     1.6310    0.1103
            9   C1a C    -1.9517    0.5276
            10  N1a N    -1.2414   -0.7138
            11  C8x C     1.6276   -0.7207
BOND        11
            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     5  10 1 #Up
            10    7  11 1
            11    8  11 2


entry: C08302
name: --- - N,N-Dimethyltryptamine
formula: C12H16N2
kcf:
ATOM        14
            1   C8y C    -0.3207    0.5207
            2   C8y C     0.4655    0.2621
            3   C8y C    -0.3138    1.3483
            4   C8x C    -1.0276    0.1069
            5   C8x C     0.9586    0.9276
            6   C1b C     0.8793   -0.4517
            7   N4x N     0.4759    1.5966
            8   C8x C    -1.0276    1.7655
            9   C8x C    -1.7483    0.5207
            10  C1b C     0.4655   -1.1690
            11  C8x C    -1.7483    1.3483
            12  N1c N     0.8828   -1.8828
            13  C1a C     0.4621   -2.6000
            14  C1a C     1.6000   -2.2966
BOND        15
            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 2
            9     6  10 1
            10    8  11 2
            11   10  12 1
            12   12  13 1
            13   12  14 1
            14    5   7 1
            15    9  11 1


entry: C08303
name: --- - Galegine
formula: C6H13N3
kcf:
ATOM        9
            1   C2c C    -1.4345    0.0034
            2   C2b C    -0.7172   -0.4103
            3   C1a C    -2.1517   -0.4069
            4   C1a C    -1.4310    0.8310
            5   C1b C     0.0000   -0.0034
            6   N1b N     0.7172   -0.4138
            7   C2c C     1.4310   -0.0069
            8   N1a N     2.1483   -0.4172
            9   N2a N     1.4379    0.8241
BOND        8
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 2


entry: C08304
name: --- - Gramine
formula: C11H14N2
kcf:
ATOM        13
            1   C8y C    -0.1621    0.2897
            2   C8y C    -0.1586    1.1172
            3   C8y C     0.6241    0.0276
            4   C8x C    -0.8793   -0.1276
            5   N4x N     0.6310    1.3655
            6   C8x C    -0.8793    1.5310
            7   C8x C     1.1103    0.6966
            8   C1b C     1.0345   -0.6828
            9   C8x C    -1.6000    0.2897
            10  C8x C    -1.6000    1.1172
            11  N1c N     0.6276   -1.3966
            12  C1a C     1.0379   -2.1138
            13  C1a C     0.2069   -2.1138
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     6  10 2
            10    8  11 1
            11   11  12 1
            12   11  13 1
            13    5   7 1
            14    9  10 1


entry: C08305
name: --- - Gyromitrin - Acetaldehyde methylformylhydrazone
formula: C4H8N2O
kcf:
ATOM        7
            1   N1c N    -0.3069   -0.0586
            2   N2b N     0.4103    0.3552
            3   C4a C    -1.0241    0.3552
            4   C1a C    -0.3138   -0.8897
            5   C2b C     1.1276   -0.0586
            6   O4a O    -1.7379   -0.0586
            7   C1a C     1.8414    0.3552
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     3   6 2
            6     5   7 1


entry: C08306
name: --- - Hexylamine
formula: C6H15N
kcf:
ATOM        7
            1   C1b C     0.0000    0.2345
            2   C1b C    -0.7172   -0.1793
            3   C1b C     0.7172   -0.1724
            4   C1b C    -1.4345    0.2310
            5   C1b C     1.4345    0.2379
            6   C1a C    -2.1517   -0.1828
            7   N1a N     2.1517   -0.1690
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1


entry: C08307
name: --- - Hordatine A
formula: C28H38N8O4
kcf:
ATOM        40
            1   C8y C    -0.3448   -0.0966
            2   C1y C    -0.9552    0.1000
            3   C8y C    -0.3414   -0.7379
            4   C8x C     0.2138    0.2241
            5   C1y C    -1.3310   -0.4207
            6   C5a C    -0.9517    0.7448
            7   O2x O    -0.9517   -0.9379
            8   C8x C     0.2138   -1.0621
            9   C8y C     0.7724   -0.0966
            10  C8y C    -1.8828   -0.7448
            11  N1b N    -1.5069    1.0655
            12  O5a O    -0.3931    1.0655
            13  C8x C     0.7724   -0.7379
            14  C2b C     1.3276    0.2241
            15  C8x C    -1.8862   -1.3862
            16  C8x C    -2.4379   -0.4241
            17  C1b C    -2.0586    0.7448
            18  C2b C     1.8828   -0.0931
            19  C8x C    -2.4414   -1.7103
            20  C8x C    -2.9966   -0.7414
            21  C1b C    -2.6138    1.0655
            22  C5a C     2.4379    0.2276
            23  C8y C    -3.0000   -1.3862
            24  C1b C    -3.1690    0.7448
            25  N1b N     2.9931   -0.0897
            26  O5a O     2.4414    0.8690
            27  O1a O    -3.5517   -1.7000
            28  C1b C    -3.7241    1.0655
            29  C1b C     3.5448    0.2310
            30  N1b N    -4.2793    0.7448
            31  C1b C     4.1000   -0.0862
            32  C2c C    -4.8345    1.0655
            33  C1b C     4.6552    0.2310
            34  N1a N    -5.3897    0.7448
            35  N2a N    -4.8310    1.7103
            36  C1b C     5.2103   -0.0828
            37  N1b N     5.7690    0.2345
            38  C2c C     6.3276   -0.0793
            39  N1a N     6.8862    0.2379
            40  N2a N     6.3310   -0.7241
BOND        42
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    8  13 2
            13    9  14 1
            14   10  15 2
            15   10  16 1
            16   11  17 1
            17   14  18 2
            18   15  19 1
            19   16  20 2
            20   17  21 1
            21   18  22 1
            22   19  23 2
            23   21  24 1
            24   22  25 1
            25   22  26 2
            26   23  27 1
            27   24  28 1
            28   25  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   32  34 1
            34   32  35 2
            35   33  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   38  40 2
            40    5   7 1
            41    9  13 1
            42   20  23 1


entry: C08308
name: --- - Hordatine B
formula: C29H40N8O5
kcf:
ATOM        42
            1   C8y C    -0.3379   -0.0103
            2   C1y C    -0.9517    0.1931
            3   C8y C    -0.3414   -0.6552
            4   C8x C     0.2138    0.3103
            5   C1y C    -1.3276   -0.3276
            6   C5a C    -0.9483    0.8379
            7   O2x O    -0.9517   -0.8483
            8   C8y C     0.2138   -0.9724
            9   C8y C     0.7724   -0.0103
            10  C8y C    -1.8793   -0.6552
            11  N1b N    -1.5035    1.1586
            12  O5a O    -0.3897    1.1586
            13  C8x C     0.7724   -0.6552
            14  O2a O     0.2138   -1.6138
            15  C2b C     1.3276    0.3103
            16  C8x C    -2.4379   -0.3345
            17  C8x C    -1.8793   -1.3000
            18  C1b C    -2.0552    0.8379
            19  C1a C    -0.3414   -1.9310
            20  C2b C     1.8828   -0.0069
            21  C8x C    -2.9931   -0.6552
            22  C8x C    -2.4379   -1.6172
            23  C1b C    -2.6103    1.1586
            24  C5a C     2.4379    0.3138
            25  C8y C    -2.9931   -1.3000
            26  C1b C    -3.1655    0.8379
            27  N1b N     2.9931   -0.0034
            28  O5a O     2.4414    0.9586
            29  O1a O    -3.5483   -1.6207
            30  C1b C    -3.7207    1.1586
            31  C1b C     3.5448    0.3172
            32  N1b N    -4.2759    0.8379
            33  C1b C     4.1000    0.0000
            34  C2c C    -4.8310    1.1586
            35  C1b C     4.6552    0.3207
            36  N1a N    -5.3862    0.8379
            37  N2a N    -4.8276    1.8000
            38  C1b C     5.2138    0.0000
            39  N1b N     5.7724    0.3241
            40  C2c C     6.3310    0.0034
            41  N1a N     6.8897    0.3276
            42  N2a N     6.3345   -0.6379
BOND        44
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 2
            12    8  13 2
            13    8  14 1
            14    9  15 1
            15   10  16 1
            16   10  17 2
            17   11  18 1
            18   14  19 1
            19   15  20 2
            20   16  21 2
            21   17  22 1
            22   18  23 1
            23   20  24 1
            24   21  25 1
            25   23  26 1
            26   24  27 1
            27   24  28 2
            28   25  29 1
            29   26  30 1
            30   27  31 1
            31   30  32 1
            32   31  33 1
            33   32  34 1
            34   33  35 1
            35   34  36 1
            36   34  37 2
            37   35  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41   40  42 2
            42    5   7 1
            43    9  13 1
            44   22  25 2


entry: C08309
name: --- - 5-Methoxy-N,N-dimethyltryptamine - Indole, 3-(2-(N,N-dimethylamino)ethyl)-5-methoxy-
formula: C13H18N2O
kcf:
ATOM        16
            1   C8y C     0.0448    0.4931
            2   C8y C     0.0483    1.3207
            3   C8y C     0.8276    0.2345
            4   C8x C    -0.6690    0.0793
            5   N4x N     0.8379    1.5690
            6   C8x C    -0.6690    1.7379
            7   C8x C     1.3172    0.9000
            8   C1b C     1.2379   -0.4793
            9   C8y C    -1.3897    0.4931
            10  C8x C    -1.3897    1.3207
            11  C1b C     0.8276   -1.1966
            12  O2a O    -2.1034    0.0793
            13  N1c N     1.2414   -1.9138
            14  C1a C    -2.8207    0.4862
            15  C1a C     0.8310   -2.6310
            16  C1a C     1.8276   -2.4966
BOND        17
            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     6  10 2
            10    8  11 1
            11    9  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1
            16    5   7 1
            17    9  10 1


entry: C08310
name: --- - N-Methylmescaline
formula: C12H19NO3
kcf:
ATOM        16
            1   C8y C     0.2690   -0.6690
            2   C8y C     0.9828   -0.2586
            3   C8x C    -0.4483   -0.2586
            4   O2a O     0.2690   -1.4966
            5   C8y C     0.9828    0.5655
            6   O2a O     1.6965   -0.6690
            7   C8y C    -0.4483    0.5655
            8   C1a C    -0.4448   -1.9103
            9   C8x C     0.2690    0.9793
            10  O2a O     1.6965    0.9793
            11  C1a C     1.6965   -1.4966
            12  C1b C    -1.1621    0.9793
            13  C1a C     2.4103    0.5655
            14  C1b C    -1.8759    0.5690
            15  N1b N    -2.5897    0.9793
            16  C1a C    -3.3069    0.5759
BOND        16
            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     5   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12   10  13 1
            13   12  14 1
            14   14  15 1
            15   15  16 1
            16    7   9 1


entry: C08311
name: --- - Muscimol
formula: C4H6N2O2
kcf:
ATOM        8
            1   C8y C    -0.3483    0.2862
            2   C8x C    -0.1310   -0.5172
            3   O2x O     0.3483    0.7345
            4   C1b C    -1.0586    0.7000
            5   C8y C     0.6966   -0.5586
            6   N4x N     0.9931    0.2138
            7   N1a N    -1.7793    0.2828
            8   O5x O     1.2828   -1.1414
BOND        8
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 2
            8     5   6 1


entry: C08312
name: --- - Psilocin
formula: C12H16N2O
kcf:
ATOM        15
            1   C8y C    -0.4621    0.4586
            2   C8y C    -0.4552    1.2897
            3   C8y C     0.3276    0.1966
            4   C8y C    -1.1724    0.0414
            5   N4x N     0.3345    1.5414
            6   C8x C    -1.1724    1.7000
            7   C8x C     0.8172    0.8655
            8   C1b C     0.5379   -0.6000
            9   C8x C    -1.8931    0.4586
            10  O1a O    -1.1828   -0.7862
            11  C8x C    -1.8931    1.2897
            12  C1b C     1.3379   -0.8138
            13  N1c N     1.5517   -1.6138
            14  C1a C     2.3517   -1.8276
            15  C1a C     0.9690   -2.2000
BOND        16
            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     4  10 1
            10    6  11 2
            11    8  12 1
            12   12  13 1
            13   13  14 1
            14   13  15 1
            15    5   7 1
            16    9  11 1


entry: C08313
name: --- - Skatole - 3-Methylindole
formula: C9H9N
kcf:
ATOM        10
            1   C8y C     0.0448   -0.2621
            2   C8y C     0.0517    0.5759
            3   C8y C     0.8379   -0.5310
            4   C8x C    -0.6448   -0.6897
            5   C8x C    -0.6448    1.0000
            6   N4x N     0.8517    0.8241
            7   C8x C     1.3379    0.1414
            8   C1a C     0.8310   -1.3690
            9   C8x C    -1.3345   -0.2690
            10  C8x C    -1.3345    0.5793
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     3   8 1
            8     4   9 2
            9     5  10 2
            10    6   7 1
            11    9  10 1


entry: C08314
name: --- - (9R,10R)-Dihydroxyoctadecanoic acid - 9,10-Dihydroxystearic acid
formula: C18H36O4
kcf:
ATOM        22
            1   C1c C     0.2172    0.1586
            2   C1c C     0.9000   -0.2310
            3   C1b C    -0.4655   -0.2310
            4   O1a O     0.2172    0.9483
            5   C1b C     1.5828    0.1586
            6   O1a O     0.9000   -1.0207
            7   C1b C    -1.1483    0.1586
            8   C1b C     2.2655   -0.2310
            9   C1b C    -1.8310   -0.2310
            10  C1b C     2.9414    0.1586
            11  C1b C    -2.5103    0.1586
            12  C1b C     3.6241   -0.2310
            13  C1b C    -3.1931   -0.2310
            14  C1b C     4.3069    0.1586
            15  C1b C    -3.8724    0.1586
            16  C1b C     4.9897   -0.2310
            17  C1b C    -4.5552   -0.2310
            18  C1b C     5.6759    0.1586
            19  C6a C    -5.2414    0.1586
            20  C1a C     6.3552   -0.2310
            21  O6a O    -5.9207   -0.2310
            22  O6a O    -5.2414    0.9483
BOND        21
            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     5   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   19  22 2


entry: C08315
formula: C18H30O2
name:
--- 
- (9Z,11E,13E)-Octadecatrienoic acid
- (9Z,11E,13E)-9,11,13-Octadecatrienoic acid
- alpha-Eleostearic acid

kcf:
ATOM        20
            1   C1b C    -1.1310    0.1345
            2   C1b C    -0.4552   -0.2586
            3   C1b C    -1.8069   -0.2586
            4   C2b C     0.2241    0.1345
            5   C1b C    -2.4828    0.1345
            6   C2b C     1.0069    0.1345
            7   C1b C    -3.1552   -0.2586
            8   C2b C     1.6828   -0.2552
            9   C1b C    -3.8310    0.1345
            10  C2b C     2.3586    0.1379
            11  C1b C    -4.5103   -0.2586
            12  C2b C     3.0345   -0.2517
            13  C6a C    -5.1862    0.1345
            14  C2b C     3.7069    0.1414
            15  O6a O    -5.8621   -0.2586
            16  O6a O    -5.1862    0.9172
            17  C1b C     4.3828   -0.2517
            18  C1b C     5.0621    0.1414
            19  C1b C     5.7379   -0.2517
            20  C1a C     6.4138    0.1414
BOND        19
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 2
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 2
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 2
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1


entry: C08316
name: --- - (13Z)-Docosenoic acid - Erucic acid - cis-13-Docosenoic acid
formula: C22H42O2
kcf:
ATOM        24
            1   C1b C    -1.4517   -0.2034
            2   C1b C    -0.8931    0.1207
            3   C1b C    -2.0069    0.1207
            4   C1b C    -0.3379   -0.2034
            5   C1b C    -2.5621   -0.2034
            6   C1b C     0.2172    0.1207
            7   C1b C    -3.1172    0.1207
            8   C1b C     0.7724   -0.2034
            9   C1b C    -3.6759   -0.2034
            10  C2b C     1.3310    0.1207
            11  C1b C    -4.2310    0.1207
            12  C2b C     1.9207    0.1241
            13  C1b C    -4.7897   -0.2034
            14  C1b C     2.4793   -0.2000
            15  C6a C    -5.3483    0.1207
            16  C1b C     3.0379    0.1241
            17  O6a O    -5.9035   -0.2034
            18  O6a O    -5.3483    0.7655
            19  C1b C     3.5931   -0.2000
            20  C1b C     4.1483    0.1241
            21  C1b C     4.7069   -0.2000
            22  C1b C     5.2655    0.1241
            23  C1b C     5.8172   -0.2000
            24  C1a C     6.3724    0.1172
BOND        23
            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
            11   10  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1


entry: C08317
name: --- - 12-Hydroxydodecanoic acid - omega-Hydroxydodecanoic acid
formula: C12H24O3
kcf:
ATOM        15
            1   C1b C    -1.5310   -0.2759
            2   C1b C    -0.8138    0.1379
            3   C1b C    -2.2483    0.1379
            4   C1b C    -0.0931   -0.2759
            5   C1b C    -2.9690   -0.2759
            6   C1b C     0.6207    0.1379
            7   C6a C    -3.6862    0.1379
            8   C1b C     1.3379   -0.2759
            9   O6a O    -4.4069   -0.2759
            10  O6a O    -3.6862    0.9690
            11  C1b C     2.0586    0.1379
            12  C1b C     2.7759   -0.2759
            13  C1b C     3.4966    0.1379
            14  C1b C     4.2138   -0.2759
            15  O1a O     4.9310    0.1379
BOND        14
            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     7  10 2
            10    8  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1


entry: C08318
name: --- - (9Z,12Z)-(8S)-Hydroxyoctadeca-9,12-dienoic acid - Laetisaric acid - 8-Hydroxylinoleic acid
formula: C18H32O3
kcf:
ATOM        21
            1   C1b C    -1.1345    0.1828
            2   C1c C    -0.4655   -0.2034
            3   C1b C    -1.8069   -0.2034
            4   C2b C     0.2069    0.1828
            5   O1a O    -0.4655   -0.9724
            6   C1b C    -2.4759    0.1828
            7   C2b C     1.0138    0.1828
            8   C1b C    -3.1483   -0.2034
            9   C1b C     1.6828   -0.2034
            10  C1b C    -3.8172    0.1828
            11  C2b C     2.3517    0.1828
            12  C1b C    -4.4862   -0.2034
            13  C2b C     3.1138    0.1862
            14  C6a C    -5.1586    0.1828
            15  C1b C     3.7828   -0.2000
            16  O6a O    -5.8276   -0.2034
            17  O6a O    -5.1586    0.9552
            18  C1b C     4.4483    0.1862
            19  C1b C     5.1138   -0.2000
            20  C1b C     5.7828    0.1862
            21  C1a C     6.4483   -0.2000
BOND        20
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Down
            5     3   6 1
            6     4   7 2
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 2
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   14  17 2
            17   15  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1


entry: C08319
formula: C18H28O3
name:
--- 
- (9Z,11E,13E)-4-Oxooctadeca-9,11,13-trienoic acid
- 4-Oxo-9,11,13-octadecatrienoic acid
- 4-Oxo-cis-9,trans-11,trans-13-octadecatrienoic acid
- alpha-Licanic acid

kcf:
ATOM        21
            1   C5a C    -3.0069   -0.2069
            2   C1b C    -2.3345    0.1828
            3   C1b C    -3.6828    0.1828
            4   O5a O    -3.0069   -0.9897
            5   C1b C    -1.6552   -0.2069
            6   C1b C    -4.3586   -0.2069
            7   C1b C    -0.9793    0.1828
            8   C6a C    -5.0345    0.1828
            9   C1b C    -0.3034   -0.2069
            10  O6a O    -5.7103   -0.2069
            11  O6a O    -5.0345    0.9655
            12  C2b C     0.3724    0.1828
            13  C2b C     1.1552    0.1828
            14  C2b C     1.8310   -0.2034
            15  C2b C     2.5103    0.1862
            16  C2b C     3.1862   -0.2000
            17  C2b C     3.8586    0.1897
            18  C1b C     4.5345   -0.2000
            19  C1b C     5.2103    0.1897
            20  C1b C     5.8862   -0.2000
            21  C1a C     6.5655    0.1897
BOND        20
            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    8  11 2
            11    9  12 1
            12   12  13 2
            13   13  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1


entry: C08320
name: --- - Tetracosanoic acid - Lignoceric acid
formula: C24H48O2
kcf:
ATOM        26
            1   C1b C    -1.8276   -0.1724
            2   C1b C    -1.3207    0.1241
            3   C1b C    -2.3414    0.1241
            4   C1b C    -0.8069   -0.1724
            5   C1b C    -2.8517   -0.1724
            6   C1b C    -0.2966    0.1241
            7   C1b C    -3.3655    0.1241
            8   C1b C     0.2172   -0.1724
            9   C1b C    -3.8759   -0.1724
            10  C1b C     0.7276    0.1241
            11  C1b C    -4.3897    0.1241
            12  C1b C     1.2414   -0.1724
            13  C1b C    -4.9000   -0.1724
            14  C1b C     1.7517    0.1241
            15  C6a C    -5.4138    0.1241
            16  C1b C     2.2621   -0.1724
            17  O6a O    -5.9207   -0.1724
            18  O6a O    -5.4138    0.7172
            19  C1b C     2.7724    0.1241
            20  C1b C     3.2862   -0.1724
            21  C1b C     3.7966    0.1241
            22  C1b C     4.3103   -0.1724
            23  C1b C     4.8207    0.1241
            24  C1b C     5.3345   -0.1724
            25  C1b C     5.8448    0.1241
            26  C1a C     6.3552   -0.1724
BOND        25
            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
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1


entry: C08321
name: --- - Malvalic acid
formula: C18H32O2
kcf:
ATOM        20
            1   C2y C    -0.1828   -0.1828
            2   C2y C     0.7207   -0.1897
            3   C1x C     0.2966   -0.9379
            4   C1b C    -0.8966    0.2241
            5   C1b C     1.4345    0.2172
            6   C1b C    -1.6035   -0.1862
            7   C1b C     2.1379   -0.1897
            8   C1b C    -2.3069    0.2241
            9   C1b C     2.8414    0.2172
            10  C1b C    -3.0103   -0.1862
            11  C1b C     3.5483   -0.1897
            12  C1b C    -3.7172    0.2241
            13  C1b C     4.2552    0.2172
            14  C1b C    -4.4207   -0.1862
            15  C1b C     4.9586   -0.1897
            16  C6a C    -5.1276    0.2241
            17  C1b C     5.6621    0.2172
            18  O6a O    -5.8414   -0.1862
            19  O6a O    -5.1276    1.0379
            20  C1a C     6.3759   -0.1897
BOND        20
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   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
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   16  19 2
            19   17  20 1
            20    2   3 1


entry: C08322
formula: C14H26O2
name:
--- 
- (9Z)-Tetradecenoic acid
- Myristoleic acid
- 9-Tetradecenoic acid
- (Z)-Tetradec-9-enoic acid

kcf:
ATOM        16
            1   C1b C    -0.4828   -0.2862
            2   C1b C     0.2310    0.1276
            3   C1b C    -1.2000    0.1276
            4   C1b C     0.9448   -0.2862
            5   C1b C    -1.9138   -0.2862
            6   C2b C     1.6586    0.1276
            7   C1b C    -2.6276    0.1276
            8   C2b C     2.4931    0.1310
            9   C1b C    -3.3414   -0.2862
            10  C1b C     3.2103   -0.2793
            11  C6a C    -4.0552    0.1276
            12  C1b C     3.9241    0.1310
            13  O6a O    -4.7724   -0.2862
            14  O6a O    -4.0552    0.9517
            15  C1b C     4.6379   -0.2793
            16  C1a C     5.3517    0.1310
BOND        15
            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 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   15  16 1


entry: C08323
name: --- - (15Z)-Tetracosenoic acid - Nervonic acid - (Z)-15-Tetracosenoic acid
formula: C24H46O2
kcf:
ATOM        26
            1   C1b C    -1.8448   -0.1828
            2   C1b C    -1.3345    0.1138
            3   C1b C    -2.3483    0.1138
            4   C1b C    -0.8241   -0.1828
            5   C1b C    -2.8586   -0.1828
            6   C1b C    -0.3172    0.1138
            7   C1b C    -3.3690    0.1138
            8   C1b C     0.1931   -0.1828
            9   C1b C    -3.8759   -0.1828
            10  C1b C     0.7034    0.1138
            11  C1b C    -4.3862    0.1138
            12  C1b C     1.2138   -0.1828
            13  C1b C    -4.8966   -0.1828
            14  C2b C     1.7207    0.1138
            15  C6a C    -5.4069    0.1138
            16  C2b C     2.2931    0.1138
            17  O6a O    -5.9103   -0.1828
            18  O6a O    -5.4069    0.7000
            19  C1b C     2.8000   -0.1828
            20  C1b C     3.3069    0.1138
            21  C1b C     3.8172   -0.1828
            22  C1b C     4.3276    0.1138
            23  C1b C     4.8379   -0.1828
            24  C1b C     5.3448    0.1138
            25  C1b C     5.8552   -0.1828
            26  C1a C     6.3655    0.1138
BOND        25
            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
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 2
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1


entry: C08324
name: --- - Acalyphin
formula: C14H20N2O9
kcf:
ATOM        25
            1   C1z C     0.9793    0.6241
            2   C2y C     1.6897    1.0172
            3   O2a O     0.1759    0.6241
            4   C1y C     0.9690   -0.1862
            5   C3b C     0.9862    1.4310
            6   C2x C     2.3828    0.6069
            7   O2a O     1.6931    1.8276
            8   C1y C    -0.9207   -0.0345
            9   N1y N     1.6655   -0.6000
            10  O1a O     0.2586   -0.5724
            11  N3a N     0.9931    2.2414
            12  C5x C     2.3724   -0.2034
            13  C1a C     2.3931    2.2310
            14  O2x O    -1.6276    0.3552
            15  C1y C    -0.9103   -0.8448
            16  C1a C     1.6483   -1.4069
            17  O5x O     3.0586   -0.6172
            18  C1y C    -2.3241   -0.0586
            19  C1y C    -1.5966   -1.2552
            20  O1a O    -0.2103   -1.2379
            21  C1y C    -2.3034   -0.8655
            22  C1b C    -3.0379    0.3345
            23  O1a O    -1.5966   -2.0621
            24  O1a O    -3.0069   -1.2759
            25  O1a O    -3.7241   -0.0793
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     8   3 1 #Up
            8     4   9 1
            9     4  10 1
            10    5  11 3
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14    8  15 1
            15    9  16 1
            16   12  17 2
            17   14  18 1
            18   15  19 1
            19   15  20 1 #Down
            20   18  21 1
            21   18  22 1 #Up
            22   19  23 1 #Up
            23   21  24 1 #Down
            24   22  25 1
            25    9  12 1
            26   19  21 1


entry: C08325
name: --- - Amygdalin
formula: C20H27NO11
kcf:
ATOM        32
            1   C1y C     1.2276    0.5069
            2   O2x O     0.5069    0.9207
            3   O2a O     1.9414    0.9207
            4   C1y C     1.2276   -0.3207
            5   C1y C    -0.2034    0.5069
            6   C1c C     2.6517    0.5069
            7   C1y C     0.5069   -0.7345
            8   O1a O     1.9414   -0.7345
            9   C1y C    -0.2034   -0.3207
            10  C1b C    -0.9207    0.9207
            11  C8y C     3.3448    0.9448
            12  C3b C     2.6793   -0.3172
            13  O1a O     0.5069   -1.5621
            14  O1a O    -0.9207   -0.7345
            15  O2a O    -1.5517    0.3828
            16  C8x C     3.3103    1.7690
            17  C8x C     4.0759    0.5655
            18  N3a N     2.7103   -1.1414
            19  C1y C    -2.2655   -0.0345
            20  C8x C     4.0069    2.2138
            21  C8x C     4.7724    1.0069
            22  O2x O    -2.9897    0.3793
            23  C1y C    -2.2655   -0.8621
            24  C8x C     4.7379    1.8276
            25  C1y C    -3.7000   -0.0379
            26  C1y C    -2.9897   -1.2759
            27  O1a O    -1.5552   -1.2759
            28  C1y C    -3.7000   -0.8621
            29  C1b C    -4.4172    0.3793
            30  O1a O    -2.9897   -2.1034
            31  O1a O    -4.4172   -1.2759
            32  O1a O    -5.0483   -0.1586
BOND        34
            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 1 #Down
            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 3
            18   19  15 1 #Up
            19   16  20 1
            20   17  21 2
            21   19  22 1
            22   19  23 1
            23   20  24 2
            24   22  25 1
            25   23  26 1
            26   23  27 1 #Down
            27   25  28 1
            28   25  29 1 #Up
            29   26  30 1 #Up
            30   28  31 1 #Down
            31   29  32 1
            32    7   9 1
            33   21  24 1
            34   26  28 1


entry: C08326
name: --- - Anthemis glycoside A
formula: C39H49NO21
kcf:
ATOM        61
            1   C1y C     3.8931    0.6586
            2   O2x O     3.4621    0.9103
            3   O2a O     4.3172    0.9103
            4   C1y C     3.8931    0.1690
            5   C1y C     3.0379    0.6586
            6   C1c C     4.7414    0.6586
            7   C1y C     3.4621   -0.0793
            8   O1a O     4.3172   -0.0793
            9   C1b C     2.6103    0.9103
            10  C1y C     3.0379    0.1690
            11  C8y C     5.1586    0.9241
            12  C3b C     4.7621    0.1724
            13  O1a O     3.4621   -0.5724
            14  O2a O     2.2345    0.5897
            15  O1a O     2.6103   -0.0793
            16  C8x C     5.1345    1.4172
            17  C8x C     5.6000    0.7000
            18  N3a N     4.7828   -0.3207
            19  C1y C     1.8069    0.3379
            20  C8x C     5.5552    1.6828
            21  C8x C     6.0103    0.9586
            22  C1y C     1.8069   -0.1552
            23  O2x O     1.3793    0.5862
            24  C8x C     5.9897    1.4517
            25  C1y C     1.3793   -0.4034
            26  O1a O     2.2310   -0.4034
            27  C1x C     0.9517    0.3379
            28  C1y C     0.9517   -0.1552
            29  O1a O     1.3793   -0.8966
            30  O7a O     0.5241   -0.4034
            31  C7a C     0.0966   -0.1586
            32  C2b C    -0.3276   -0.4034
            33  O7a O     0.0966    0.3345
            34  C2b C    -0.7517   -0.1586
            35  C8y C    -1.1828   -0.4000
            36  C8x C    -1.1897    0.0897
            37  C8x C    -1.6035   -0.6552
            38  C8x C    -1.6207    0.3310
            39  C8x C    -2.0379   -0.4172
            40  C8y C    -2.0448    0.0759
            41  O2a O    -2.4759    0.3241
            42  C1y C    -2.9000    0.0759
            43  O2x O    -3.3310    0.3241
            44  C1y C    -2.9000   -0.4172
            45  C1y C    -3.7586    0.0759
            46  C1y C    -3.3310   -0.6655
            47  O1a O    -2.4759   -0.6655
            48  C1b C    -4.1828    0.3241
            49  C1y C    -3.7586   -0.4172
            50  O1a O    -3.3310   -1.1621
            51  O2a O    -4.5586    0.0000
            52  O1a O    -4.1828   -0.6655
            53  C1y C    -4.9828   -0.2483
            54  C1y C    -4.9828   -0.7414
            55  O2x O    -5.4207    0.0000
            56  C1y C    -5.4207   -0.9897
            57  O1a O    -4.5586   -0.9897
            58  C1x C    -5.8414   -0.2483
            59  C1y C    -5.8414   -0.7414
            60  O1a O    -5.4207   -1.4828
            61  O1a O    -6.2655   -0.9897
BOND        66
            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 #Up
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1 #Up
            13    9  14 1
            14   10  15 1 #Down
            15   11  16 2
            16   11  17 1
            17   12  18 3
            18   19  14 1 #Up
            19   16  20 1
            20   17  21 2
            21   19  22 1
            22   19  23 1
            23   20  24 2
            24   22  25 1
            25   22  26 1 #Down
            26   23  27 1
            27   25  28 1
            28   25  29 1 #Up
            29   28  30 1 #Down
            30   30  31 1
            31   31  32 1
            32   31  33 2
            33   32  34 2
            34   34  35 1
            35   35  36 2
            36   35  37 1
            37   36  38 1
            38   37  39 2
            39   38  40 2
            40   40  41 1
            41   42  41 1 #Up
            42   42  43 1
            43   42  44 1
            44   43  45 1
            45   44  46 1
            46   44  47 1 #Down
            47   45  48 1 #Up
            48   45  49 1
            49   46  50 1 #Up
            50   48  51 1
            51   49  52 1 #Down
            52   53  51 1 #Up
            53   53  54 1
            54   53  55 1
            55   54  56 1
            56   54  57 1 #Down
            57   55  58 1
            58   56  59 1
            59   56  60 1 #Up
            60   59  61 1 #Down
            61    7  10 1
            62   21  24 1
            63   27  28 1
            64   39  40 1
            65   46  49 1
            66   58  59 1


entry: C08327
name: --- - Anthemis glycoside B
formula: C34H41NO17
kcf:
ATOM        52
            1   C1y C     3.4310    0.6276
            2   O2x O     2.9276    0.9172
            3   O2a O     3.9207    0.9172
            4   C1y C     3.4310    0.0552
            5   C1y C     2.4379    0.6276
            6   C1c C     4.4172    0.6345
            7   C1y C     2.9276   -0.2310
            8   O1a O     3.9207   -0.2310
            9   C1b C     1.9414    0.9172
            10  C1y C     2.4379    0.0552
            11  C8y C     4.9103    0.9207
            12  C3b C     4.4138    0.0621
            13  O1a O     2.9276   -0.8069
            14  O2a O     1.5035    0.5414
            15  O1a O     1.9414   -0.2310
            16  C8x C     5.4035    0.6379
            17  C8x C     4.9034    1.4897
            18  N3a N     4.4103   -0.5069
            19  C1y C     1.0069    0.2517
            20  C8x C     5.8965    0.9241
            21  C8x C     5.3965    1.7793
            22  C1y C     1.0069   -0.3207
            23  O2x O     0.5103    0.5414
            24  C8x C     5.8931    1.4966
            25  C1y C     0.5103   -0.6069
            26  O1a O     1.5035   -0.6069
            27  C1x C     0.0138    0.2517
            28  C1y C     0.0138   -0.3207
            29  O1a O     0.5103   -1.1793
            30  O7a O    -0.4828   -0.6103
            31  C7a C    -0.9759   -0.3241
            32  C2b C    -1.4655   -0.6103
            33  O7a O    -0.9793    0.2483
            34  C2b C    -1.9621   -0.3241
            35  C8y C    -2.4586   -0.6069
            36  C8x C    -2.4724   -0.0345
            37  C8x C    -2.9517   -0.9000
            38  C8x C    -2.9690    0.2414
            39  C8x C    -3.4517   -0.6241
            40  C8y C    -3.4621   -0.0517
            41  O2a O    -3.9586    0.2345
            42  C1y C    -4.4552   -0.0517
            43  O2x O    -4.9517    0.2345
            44  C1y C    -4.4552   -0.6276
            45  C1y C    -5.4448   -0.0517
            46  C1y C    -4.9517   -0.9138
            47  O1a O    -3.9586   -0.9138
            48  C1y C    -5.4448   -0.6276
            49  C1b C    -5.9414    0.2345
            50  O1a O    -4.9517   -1.4862
            51  O1a O    -5.9414   -0.9138
            52  O1a O    -6.3793   -0.1379
BOND        56
            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 #Up
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1 #Up
            13    9  14 1
            14   10  15 1 #Down
            15   11  16 2
            16   11  17 1
            17   12  18 3
            18   19  14 1 #Up
            19   16  20 1
            20   17  21 2
            21   19  22 1
            22   19  23 1
            23   20  24 2
            24   22  25 1
            25   22  26 1 #Down
            26   23  27 1
            27   25  28 1
            28   25  29 1 #Up
            29   28  30 1 #Down
            30   30  31 1
            31   31  32 1
            32   31  33 2
            33   32  34 2
            34   34  35 1
            35   35  36 2
            36   35  37 1
            37   36  38 1
            38   37  39 2
            39   38  40 2
            40   40  41 1
            41   42  41 1 #Up
            42   42  43 1
            43   42  44 1
            44   43  45 1
            45   44  46 1
            46   44  47 1 #Down
            47   45  48 1
            48   45  49 1 #Up
            49   46  50 1 #Up
            50   48  51 1 #Down
            51   49  52 1
            52    7  10 1
            53   21  24 1
            54   27  28 1
            55   39  40 1
            56   46  48 1


entry: C08328
name: --- - Cardiospermin
formula: C11H17NO7
kcf:
ATOM        19
            1   C1y C    -0.2414    0.3552
            2   O2x O    -0.9586    0.7483
            3   C1y C    -0.2310   -0.4690
            4   O2a O     0.4793    0.7759
            5   C1y C    -1.6690    0.3310
            6   C1y C    -0.9276   -0.8862
            7   O1a O     0.4793   -0.8690
            8   C1c C     1.2069    0.3586
            9   C1y C    -1.6483   -0.4897
            10  C1b C    -2.3897    0.7276
            11  O1a O    -0.9276   -1.7069
            12  C2c C     1.9276    0.7759
            13  C3b C     1.2000   -0.4793
            14  O1a O    -2.3586   -0.9069
            15  O1a O    -3.0897    0.3103
            16  C1b C     2.6517    0.3586
            17  C2a C     1.9207    1.6138
            18  N3a N     1.1966   -1.3172
            19  O1a O     3.3759    0.7759
BOND        19
            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 1
            12    8  13 1 #Up
            13    9  14 1 #Down
            14   10  15 1
            15   12  16 1
            16   12  17 2
            17   13  18 3
            18   16  19 1
            19    6   9 1


entry: C08329
name: --- - Deidaclin
formula: C12H17NO6
kcf:
ATOM        19
            1   C1z C     1.2897    0.4138
            2   O2a O     0.5690    0.8276
            3   C1x C     1.9690   -0.0828
            4   C2x C     1.5517    1.2103
            5   C3b C     1.2862   -0.4241
            6   C1y C    -0.1517    0.4034
            7   C1x C     2.6517    0.4138
            8   C2x C     2.3897    1.2103
            9   N3a N     1.2828   -1.2621
            10  O2x O    -0.8724    0.8000
            11  C1y C    -0.1414   -0.4172
            12  C1y C    -1.5759    0.3759
            13  C1y C    -0.8414   -0.8379
            14  O1a O     0.5655   -0.8207
            15  C1y C    -1.5552   -0.4379
            16  C1b C    -2.3034    0.7793
            17  O1a O    -0.8414   -1.6552
            18  O1a O    -2.2724   -0.8586
            19  O1a O    -3.0000    0.3552
BOND        20
            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 2
            8     5   9 3
            9     6  10 1
            10    6  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 1 #Down
            14   12  15 1
            15   12  16 1 #Up
            16   13  17 1 #Up
            17   15  18 1 #Down
            18   16  19 1
            19    7   8 1
            20   13  15 1


entry: C08330
name: --- - p-Glucosyloxymandelonitrile
formula: C14H17NO7
kcf:
ATOM        22
            1   C1y C    -0.8690    0.6103
            2   O2a O    -0.1448    1.0276
            3   O2x O    -1.5862    1.0103
            4   C1y C    -0.8586   -0.2103
            5   C8y C     0.5828    0.6069
            6   C1y C    -2.2966    0.5862
            7   C1y C    -1.5552   -0.6241
            8   O1a O    -0.1483   -0.6069
            9   C8x C     1.3069    1.0276
            10  C8x C     0.5828   -0.2276
            11  C1y C    -2.2724   -0.2310
            12  C1b C    -3.0172    0.9897
            13  O1a O    -1.5552   -1.4448
            14  C8x C     2.0276    0.6103
            15  C8x C     1.3103   -0.6448
            16  O1a O    -2.9862   -0.6448
            17  O1a O    -3.7172    0.5655
            18  C8y C     2.0310   -0.2276
            19  C1c C     2.7517   -0.6483
            20  C3b C     3.4724   -0.2310
            21  O1a O     2.7483   -1.4828
            22  N3a N     4.2000    0.1897
BOND        23
            1     1   2 1 #Up
            2     1   3 1
            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 2
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1 #Up
            13    9  14 2
            14   10  15 1
            15   11  16 1 #Down
            16   12  17 1
            17   14  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 1 #Either
            21   20  22 3
            22    7  11 1
            23   15  18 2


entry: C08331
formula: C12H17NO8
name:
--- 
- Gynocardin
- 2-Cyclopentene-1-carbonitrile, 1-(beta-D-glucopyranosyloxy)-4,5-dihydroxy-,(1alpha,4alpha,5beta)-

kcf:
ATOM        21
            1   C1z C     1.0379    0.4586
            2   O2a O     0.3138    0.8724
            3   C1y C     1.7138   -0.0379
            4   C2x C     1.2966    1.2552
            5   C3b C     1.0310   -0.3793
            6   C1y C    -0.4069    0.4483
            7   C1y C     2.3966    0.4586
            8   O1a O     1.7069   -0.8759
            9   C2x C     2.1345    1.2552
            10  N3a N     1.0276   -1.2172
            11  O2x O    -1.1241    0.8414
            12  C1y C    -0.3966   -0.3724
            13  O1a O     3.1207    0.0379
            14  C1y C    -1.8310    0.4207
            15  C1y C    -1.0931   -0.7931
            16  O1a O     0.3138   -0.7759
            17  C1y C    -1.8103   -0.3931
            18  C1b C    -2.5552    0.8207
            19  O1a O    -1.0931   -1.6103
            20  O1a O    -2.5241   -0.8138
            21  O1a O    -3.2552    0.4000
BOND        22
            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     3   8 1 #Up
            8     4   9 2
            9     5  10 3
            10    6  11 1
            11    6  12 1
            12    7  13 1 #Down
            13   11  14 1
            14   12  15 1
            15   12  16 1 #Down
            16   14  17 1
            17   14  18 1 #Up
            18   15  19 1 #Up
            19   17  20 1 #Down
            20   18  21 1
            21    7   9 1
            22   15  17 1


entry: C08332
name: --- - Heterodendrin
formula: C11H19NO6
kcf:
ATOM        18
            1   C1y C    -0.0517    0.3966
            2   O2x O    -0.7724    0.7897
            3   C1y C    -0.0414   -0.4276
            4   O2a O     0.6690    0.8172
            5   C1y C    -1.4828    0.3724
            6   C1y C    -0.7414   -0.8448
            7   O1a O     0.6655   -0.8276
            8   C1c C     1.3931    0.4034
            9   C1y C    -1.4552   -0.4483
            10  C1b C    -2.2034    0.7690
            11  O1a O    -0.7414   -1.6655
            12  C1c C     2.1172    0.8172
            13  C3b C     1.3897   -0.4345
            14  O1a O    -2.1724   -0.8655
            15  O1a O    -2.9035    0.3517
            16  C1a C     2.8379    0.4034
            17  C1a C     2.1138    1.6552
            18  N3a N     1.3828   -1.2724
BOND        18
            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 1
            12    8  13 1 #Up
            13    9  14 1 #Down
            14   10  15 1
            15   12  16 1
            16   12  17 1
            17   13  18 3
            18    6   9 1


entry: C08333
name: --- - Linustatin
formula: C16H27NO11
kcf:
ATOM        28
            1   C1y C     0.4517    0.7241
            2   O2x O     1.1621    1.1379
            3   C1b C    -0.2655    1.1379
            4   C1y C     0.4517   -0.1034
            5   C1y C     1.8828    0.7241
            6   O2a O    -0.8966    0.6000
            7   C1y C     1.1621   -0.5172
            8   O1a O    -0.2655   -0.5172
            9   C1y C     1.8828   -0.1034
            10  O2a O     2.5966    1.1379
            11  C1y C    -1.6103    0.1828
            12  O1a O     1.1621   -1.3448
            13  O1a O     2.5966   -0.5172
            14  C1d C     3.3069    0.7276
            15  O2x O    -2.3345    0.5966
            16  C1y C    -1.6103   -0.6448
            17  C3b C     3.3000   -0.0966
            18  C1a C     4.0138    1.1414
            19  C1a C     3.3000    1.5552
            20  C1y C    -3.0448    0.1793
            21  C1y C    -2.3345   -1.0586
            22  O1a O    -0.9000   -1.0586
            23  N3a N     3.2966   -0.9207
            24  C1y C    -3.0448   -0.6448
            25  C1b C    -3.7621    0.5966
            26  O1a O    -2.3345   -1.8862
            27  O1a O    -3.7621   -1.0586
            28  O1a O    -4.3931    0.0586
BOND        29
            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   11   6 1 #Up
            11    7  12 1 #Up
            12    9  13 1 #Down
            13   10  14 1
            14   11  15 1
            15   11  16 1
            16   14  17 1
            17   14  18 1
            18   14  19 1
            19   15  20 1
            20   16  21 1
            21   16  22 1 #Down
            22   17  23 3
            23   20  24 1
            24   20  25 1 #Up
            25   21  26 1 #Up
            26   24  27 1 #Down
            27   25  28 1
            28    7   9 1
            29   21  24 1


entry: C08334
name: --- - Lotaustralin
formula: C11H19NO6
kcf:
ATOM        18
            1   C1y C    -0.0552    0.4862
            2   O2x O    -0.7724    0.8862
            3   C1y C    -0.0448   -0.3345
            4   O2a O     0.6655    0.9138
            5   C1y C    -1.4828    0.4621
            6   C1y C    -0.7414   -0.7517
            7   O1a O     0.6655   -0.7345
            8   C1d C     1.3931    0.4931
            9   C1y C    -1.4586   -0.3552
            10  C1b C    -2.2034    0.8655
            11  O1a O    -0.7414   -1.5690
            12  C1b C     2.1172    0.9138
            13  C3b C     1.3862   -0.3448
            14  C1a C     2.1069    0.0828
            15  O1a O    -2.1724   -0.7724
            16  O1a O    -2.9035    0.4414
            17  C1a C     2.8379    0.4931
            18  N3a N     1.3828   -1.1828
BOND        18
            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 1
            12    8  13 1 #Down
            13    8  14 1 #Up
            14    9  15 1 #Down
            15   10  16 1
            16   12  17 1
            17   13  18 3
            18    6   9 1


entry: C08335
formula: C19H25NO10
name:
--- 
- Lucumin
- Benzeneacetonitrile,alpha-((6-O-beta-D-xylopyranosyl-beta-D- glucopyranosyl)oxy)-,(R)-

kcf:
ATOM        30
            1   C1y C     0.9103    0.5138
            2   O2x O     0.1897    0.9276
            3   O2a O     1.6241    0.9276
            4   C1y C     0.9103   -0.3138
            5   C1y C    -0.5207    0.5138
            6   C1c C     2.3345    0.5172
            7   C1y C     0.1897   -0.7276
            8   O1a O     1.6241   -0.7276
            9   C1y C    -0.5207   -0.3138
            10  C1b C    -1.2379    0.9276
            11  C8y C     3.0310    0.9517
            12  C3b C     2.3655   -0.3103
            13  O1a O     0.1897   -1.5552
            14  O1a O    -1.2379   -0.7276
            15  O2a O    -1.8690    0.3897
            16  C8x C     2.9966    1.7793
            17  C8x C     3.7586    0.5724
            18  N3a N     2.3931   -1.1345
            19  C1y C    -2.5828   -0.0276
            20  C8x C     3.6931    2.2207
            21  C8x C     4.4552    1.0138
            22  C1y C    -2.5828   -0.8552
            23  O2x O    -3.3069    0.3862
            24  C8x C     4.4241    1.8345
            25  C1y C    -3.3069   -1.2690
            26  O1a O    -1.8724   -1.2690
            27  C1x C    -4.0172   -0.0310
            28  C1y C    -4.0172   -0.8552
            29  O1a O    -3.3069   -2.0966
            30  O1a O    -4.7345   -1.2690
BOND        32
            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 1 #Down
            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 3
            18   19  15 1 #Up
            19   16  20 1
            20   17  21 2
            21   19  22 1
            22   19  23 1
            23   20  24 2
            24   22  25 1
            25   22  26 1 #Down
            26   23  27 1
            27   25  28 1
            28   25  29 1 #Up
            29   28  30 1 #Down
            30    7   9 1
            31   21  24 1
            32   27  28 1


entry: C08336
name: --- - Neolinustatin
formula: C17H29NO11
kcf:
ATOM        29
            1   C1y C     1.6965    0.7414
            2   O2x O     0.9724    1.1552
            3   C1y C     1.6965   -0.0862
            4   O2a O     2.4103    1.1552
            5   C1y C     0.2655    0.7414
            6   C1y C     0.9724   -0.5000
            7   O1a O     2.4103   -0.5000
            8   C1d C     3.1172    0.7414
            9   C1b C    -0.4552    1.1552
            10  C1y C     0.2655   -0.0862
            11  O1a O     0.9724   -1.3276
            12  C1b C     3.8310    1.1552
            13  C3b C     3.1103   -0.0828
            14  C1a C     3.8241    0.3276
            15  O2a O    -1.0828    0.6172
            16  O1a O    -0.4552   -0.5000
            17  C1a C     4.5448    0.7414
            18  N3a N     3.1103   -0.9069
            19  C1y C    -1.7966    0.2000
            20  O2x O    -2.5241    0.6138
            21  C1y C    -1.7966   -0.6276
            22  C1y C    -3.2345    0.1966
            23  C1y C    -2.5241   -1.0414
            24  O1a O    -1.0897   -1.0414
            25  C1y C    -3.2345   -0.6276
            26  C1b C    -3.9483    0.6138
            27  O1a O    -2.5241   -1.8690
            28  O1a O    -3.9483   -1.0414
            29  O1a O    -4.5828    0.0759
BOND        30
            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 #Up
            9     5  10 1
            10    6  11 1 #Up
            11    8  12 1
            12    8  13 1 #Down
            13    8  14 1 #Up
            14    9  15 1
            15   10  16 1 #Down
            16   12  17 1
            17   13  18 3
            18   19  15 1 #Up
            19   19  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   21  24 1 #Down
            24   22  25 1
            25   22  26 1 #Up
            26   23  27 1 #Up
            27   25  28 1 #Down
            28   26  29 1
            29    6  10 1
            30   23  25 1


entry: C08337
name: --- - Proacaciberin
formula: C16H25NO10
kcf:
ATOM        27
            1   C1y C     1.3759    0.7000
            2   O2x O     0.6552    1.1138
            3   C1y C     1.3759   -0.1276
            4   O2a O     2.0931    1.1069
            5   C1y C    -0.0552    0.7000
            6   C1y C     0.6552   -0.5414
            7   O1a O     2.0897   -0.5414
            8   C1c C     2.8207    0.7207
            9   C1y C    -0.0552   -0.1276
            10  C1b C    -0.7724    1.1138
            11  O1a O     0.6552   -1.3690
            12  C2c C     3.5138    1.1552
            13  C3b C     2.8138   -0.1034
            14  O1a O    -0.7724   -0.5414
            15  O2a O    -1.4034    0.5759
            16  C1a C     4.2276    0.7379
            17  C2a C     3.5103    1.9793
            18  N3a N     2.8103   -0.9310
            19  C1y C    -2.1172    0.1586
            20  C1y C    -2.1172   -0.6690
            21  O2x O    -2.8414    0.5724
            22  C1y C    -2.8414   -1.0828
            23  O1a O    -1.4069   -1.0828
            24  C1x C    -3.5517    0.1552
            25  C1y C    -3.5517   -0.6690
            26  O1a O    -2.8414   -1.9103
            27  O1a O    -4.2690   -1.0828
BOND        28
            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 1
            12    8  13 1 #Up
            13    9  14 1 #Down
            14   10  15 1
            15   12  16 1
            16   12  17 2
            17   13  18 3
            18   19  15 1 #Up
            19   19  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1 #Down
            23   21  24 1
            24   22  25 1
            25   22  26 1 #Up
            26   25  27 1 #Up
            27    6   9 1
            28   24  25 1


entry: C08338
name: --- - Proacacipetalin
formula: C11H17NO6
kcf:
ATOM        18
            1   C1y C    -0.0517    0.3966
            2   O2x O    -0.7724    0.7897
            3   C1y C    -0.0414   -0.4276
            4   O2a O     0.6690    0.8172
            5   C1y C    -1.4828    0.3724
            6   C1y C    -0.7414   -0.8448
            7   O1a O     0.6655   -0.8276
            8   C1c C     1.3931    0.4034
            9   C1y C    -1.4552   -0.4483
            10  C1b C    -2.2034    0.7690
            11  O1a O    -0.7414   -1.6655
            12  C2c C     2.1172    0.8172
            13  C3b C     1.3897   -0.4345
            14  O1a O    -2.1724   -0.8655
            15  O1a O    -2.9035    0.3517
            16  C1a C     2.8379    0.4034
            17  C2a C     2.1138    1.6552
            18  N3a N     1.3828   -1.2724
BOND        18
            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 1
            12    8  13 1 #Up
            13    9  14 1 #Down
            14   10  15 1
            15   12  16 1
            16   12  17 2
            17   13  18 3
            18    6   9 1


entry: C08339
name: --- - Proteacin
formula: C20H27NO12
kcf:
ATOM        33
            1   C1y C     2.4759   -0.1483
            2   O2a O     1.7552    0.2690
            3   O2x O     2.4724   -0.9828
            4   C1y C     3.2000    0.2621
            5   C1c C     1.0379   -0.1483
            6   C1y C     3.1931   -1.4034
            7   C1y C     3.9207   -0.1552
            8   O1a O     3.2034    1.0862
            9   C8y C     0.3207    0.2655
            10  C3b C     1.0345   -0.9828
            11  C1y C     3.9172   -0.9897
            12  C1b C     3.1897   -2.2276
            13  O1a O     4.6379    0.2552
            14  C8x C    -0.4034   -0.1483
            15  C8x C     0.3276    1.0966
            16  N3a N     1.0310   -1.8172
            17  O1a O     4.6310   -1.4034
            18  O1a O     3.9034   -2.6448
            19  C8x C    -1.1241    0.2724
            20  C8x C    -0.3931    1.5172
            21  C8y C    -1.1207    1.1035
            22  O2a O    -1.8345    1.5207
            23  C1y C    -2.5552    1.1000
            24  O2x O    -3.2724    1.4931
            25  C1y C    -2.5448    0.2793
            26  C1y C    -3.9759    1.0759
            27  C1y C    -3.2414   -0.1345
            28  O1a O    -1.8379   -0.1172
            29  C1y C    -3.9552    0.2586
            30  C1b C    -4.6931    1.4724
            31  O1a O    -3.2414   -0.9483
            32  O1a O    -4.6621   -0.1552
            33  O1a O    -5.3897    1.0552
BOND        35
            1     1   2 1 #Up
            2     1   3 1
            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 #Down
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1 #Up
            13    9  14 2
            14    9  15 1
            15   10  16 3
            16   11  17 1 #Down
            17   12  18 1
            18   14  19 1
            19   15  20 2
            20   19  21 2
            21   21  22 1
            22   23  22 1 #Up
            23   23  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   25  28 1 #Down
            28   26  29 1
            29   26  30 1 #Up
            30   27  31 1 #Up
            31   29  32 1 #Down
            32   30  33 1
            33    7  11 1
            34   20  21 1
            35   27  29 1


entry: C08340
name: --- - Sarmentosin - 2-Butenenitrile,4-(beta-D-glucopyranosyloxy)-2-(hydroxymethyl)-, (E)-
formula: C11H17NO7
kcf:
ATOM        19
            1   C1y C    -0.4793    0.4138
            2   O2x O    -1.1966    0.8276
            3   C1y C    -0.4828   -0.4138
            4   O2a O     0.2345    0.8241
            5   C1y C    -1.9172    0.4172
            6   C1y C    -1.2000   -0.8310
            7   O1a O     0.2276   -0.8345
            8   C1b C     0.9448    0.4138
            9   C1y C    -1.9172   -0.4172
            10  C1b C    -2.6379    0.8345
            11  O1a O    -1.2138   -1.6586
            12  C2b C     1.6586    0.8241
            13  O1a O    -2.6414   -0.8241
            14  O1a O    -3.3586    0.4172
            15  C2c C     2.3690    0.4138
            16  C3b C     2.3655   -0.4103
            17  C1b C     3.0828    0.8241
            18  N3a N     2.3621   -1.2379
            19  O1a O     3.7966    0.4138
BOND        19
            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 1
            12    9  13 1 #Down
            13   10  14 1
            14   12  15 2
            15   15  16 1
            16   15  17 1
            17   16  18 3
            18   17  19 1
            19    6   9 1


entry: C08341
name: --- - Sarmentosin epoxide
formula: C11H17NO8
kcf:
ATOM        20
            1   C1z C     2.3655    0.6966
            2   C1y C     1.5345    0.6966
            3   O2x O     1.9448    1.4207
            4   C3b C     2.3586   -0.1448
            5   C1b C     3.0862    0.2724
            6   C1b C     0.8103    0.2793
            7   N3a N     2.3552   -0.9828
            8   O1a O     3.8103    0.6897
            9   O2a O     0.0862    0.6966
            10  C1y C    -0.6414    0.2862
            11  O2x O    -1.3621    0.6793
            12  C1y C    -0.6310   -0.5379
            13  C1y C    -2.0655    0.2621
            14  C1y C    -1.3241   -0.9586
            15  O1a O     0.0828   -0.9379
            16  C1y C    -2.0448   -0.5586
            17  C1b C    -2.7931    0.6586
            18  O1a O    -1.3241   -1.7759
            19  O1a O    -2.7621   -0.9793
            20  O1a O    -3.4862    0.2414
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 1 #Either
            5     2   6 1 #Either
            6     4   7 3
            7     5   8 1
            8     6   9 1
            9    10   9 1 #Up
            10   10  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 1 #Down
            15   13  16 1
            16   13  17 1 #Up
            17   14  18 1 #Up
            18   16  19 1 #Down
            19   17  20 1
            20    2   3 1
            21   14  16 1


entry: C08342
name: --- - Triglochinin - 2-Hexenedioic acid,4-(cyano(beta-D-glucopyranosyloxy)methylene)-, (E,Z)-
formula: C14H17NO10
kcf:
ATOM        25
            1   C1y C    -0.7345   -0.1379
            2   O2a O    -0.0172    0.2759
            3   O2x O    -1.4483    0.2793
            4   C1y C    -0.7345   -0.9655
            5   C2c C     0.6966   -0.1379
            6   C1y C    -2.1724   -0.1345
            7   C1y C    -1.4552   -1.3828
            8   O1a O    -0.0241   -1.3862
            9   C2c C     1.4034    0.2862
            10  C3b C     0.7069   -0.9690
            11  C1y C    -2.1690   -0.9655
            12  C1b C    -2.8931    0.2828
            13  O1a O    -1.4655   -2.2069
            14  C2b C     2.1310   -0.1138
            15  C1b C     1.3897    1.1138
            16  N3a N     0.7172   -1.7966
            17  O1a O    -2.8966   -1.3759
            18  O1a O    -3.6103   -0.1310
            19  C2b C     2.8345    0.3069
            20  C6a C     0.6690    1.5138
            21  C6a C     2.8241    1.1345
            22  O6a O     0.6552    2.3379
            23  O6a O    -0.0379    1.0862
            24  O6a O     3.5310    1.5552
            25  O6a O     2.1034    1.5345
BOND        25
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1 #Up
            13    9  14 1
            14    9  15 1
            15   10  16 3
            16   11  17 1 #Down
            17   12  18 1
            18   14  19 2
            19   15  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 2
            23   21  24 1
            24   21  25 2
            25    7  11 1


entry: C08344
name: --- - Volkenin
formula: C12H17NO7
kcf:
ATOM        20
            1   C1z C     1.1207    0.4138
            2   O2a O     0.4000    0.8276
            3   C2x C     1.3828    1.2103
            4   C1x C     1.8000   -0.0828
            5   C3b C     1.1172   -0.4241
            6   C1y C    -0.3207    0.4069
            7   C2x C     2.2207    1.2103
            8   C1y C     2.4828    0.4138
            9   N3a N     1.1138   -1.2586
            10  O2x O    -1.0414    0.8000
            11  C1y C    -0.3103   -0.4172
            12  O1a O     3.2034   -0.0069
            13  C1y C    -1.7448    0.3759
            14  C1y C    -1.0103   -0.8345
            15  O1a O     0.3966   -0.8172
            16  C1y C    -1.7241   -0.4379
            17  C1b C    -2.4724    0.7793
            18  O1a O    -1.0103   -1.6552
            19  O1a O    -2.4414   -0.8552
            20  O1a O    -3.1690    0.3552
BOND        21
            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 2
            7     4   8 1
            8     5   9 3
            9     6  10 1
            10    6  11 1
            11    8  12 1 #Down
            12   10  13 1
            13   11  14 1
            14   11  15 1 #Down
            15   13  16 1
            16   13  17 1 #Up
            17   14  18 1 #Up
            18   16  19 1 #Down
            19   17  20 1
            20    7   8 1
            21   14  16 1


entry: C08345
name: --- - Zierin - Benzeneacetonitrile, alpha-(beta-D-glucopyranosyloxy)-3-hydroxy-, (S)
formula: C14H17NO7
kcf:
ATOM        22
            1   C1y C    -0.7034    0.1724
            2   O2a O     0.0207    0.5966
            3   O2x O    -1.4207    0.5655
            4   C1y C    -0.6931   -0.6517
            5   C1c C     0.7448    0.1759
            6   C1y C    -2.1276    0.1483
            7   C1y C    -1.3897   -1.0724
            8   O1a O     0.0172   -1.0483
            9   C8y C     1.4655    0.5966
            10  C3b C     0.7414   -0.6621
            11  C1y C    -2.1069   -0.6724
            12  C1b C    -2.8552    0.5448
            13  O1a O    -1.3897   -1.8862
            14  C8x C     2.1931    0.1759
            15  C8x C     1.4690    1.4345
            16  N3a N     0.7379   -1.5000
            17  O1a O    -2.8207   -1.0931
            18  O1a O    -3.5483    0.1276
            19  C8y C     2.9138    0.5966
            20  C8x C     2.1931    1.8483
            21  C8x C     2.9138    1.4310
            22  O1a O     3.6379    0.1759
BOND        23
            1     1   2 1 #Up
            2     1   3 1
            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 1 #Up
            12    7  13 1 #Up
            13    9  14 2
            14    9  15 1
            15   10  16 3
            16   11  17 1 #Down
            17   12  18 1
            18   14  19 1
            19   15  20 2
            20   19  21 2
            21   19  22 1
            22    7  11 1
            23   20  21 1


entry: C08346
name: --- - beta-D-Apiose
formula: C5H10O5
kcf:
ATOM        10
            1   C1z C    -0.2483   -0.2931
            2   C1y C     0.5793   -0.2931
            3   C1x C    -0.5034    0.4931
            4   C1b C    -1.0552    0.0862
            5   O1a O    -0.7310   -0.9586
            6   C1y C     0.8345    0.4931
            7   O1a O     1.0621   -0.9586
            8   O2x O     0.1655    0.9793
            9   O1a O    -1.7207   -0.2931
            10  O1a O     1.6207    0.7448
BOND        10
            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 1
            8     4   9 1
            9     6  10 1 #Up
            10    6   8 1


entry: C08347
name: --- - 2-Deoxy-alpha-D-ribopyranose
formula: C5H10O4
kcf:
ATOM        9
            1   C1y C     0.0000   -0.6448
            2   C1y C    -0.7207   -0.2310
            3   C1x C     0.7172   -0.2310
            4   O1a O     0.0000   -1.4690
            5   C1x C    -0.7207    0.5966
            6   O1a O    -1.4345   -0.6448
            7   C1y C     0.7172    0.5966
            8   O2x O     0.0000    1.0138
            9   O1a O     1.4345    1.0138
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 1 #Down
            6     3   7 1
            7     5   8 1
            8     7   9 1 #Down
            9     7   8 1


entry: C08348
name: --- - Galacturonic acid
formula: C6H10O7
kcf:
ATOM        13
            1   C1y C    -0.4414    0.3828
            2   C1y C    -0.4414   -0.4483
            3   O2x O     0.2793    0.7966
            4   C6a C    -1.1621    0.8000
            5   C1y C     0.2793   -0.8586
            6   O1a O    -1.1552   -0.8621
            7   C1y C     0.9931    0.3828
            8   O6a O    -1.8759    0.3862
            9   O6a O    -1.1586    1.6241
            10  C1y C     0.9931   -0.4483
            11  O1a O     0.2793   -1.6862
            12  O1a O     1.7103    0.7931
            13  O1a O     1.7069   -0.8621
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     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1 #Up
            12   10  13 1 #Down
            13    7  10 1


entry: C08349
name: --- - beta-D-Glucosamine
formula: C6H13NO5
kcf:
ATOM        12
            1   C1y C    21.0018  -13.5468
            2   C1y C    21.0018  -14.9498
            3   O2x O    22.2127  -12.8422
            4   C1b C    19.7908  -12.8422
            5   C1y C    22.2127  -15.6426
            6   O1a O    19.7908  -15.6426
            7   C1y C    23.4238  -13.5468
            8   O1a O    18.5739  -13.5468
            9   C1y C    23.4238  -14.9498
            10  O1a O    22.2127  -17.0458
            11  O1a O    24.6347  -12.8422
            12  N1a N    24.6347  -15.6426
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     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Up
            11    9  12 1 #Down
            12    7   9 1


entry: C08350
name: --- - beta-D-Glucopyranuronic acid - beta-D-Glucuronic acid
formula: C6H10O7
kcf:
ATOM        13
            1   C1y C    25.0844  -18.3234
            2   C1y C    25.0844  -19.7213
            3   O2x O    26.2960  -17.6244
            4   C6a C    23.8729  -17.6244
            5   C1y C    26.2960  -20.4262
            6   O1a O    23.8729  -20.4262
            7   C1y C    27.5075  -18.3234
            8   O6a O    22.6555  -18.3176
            9   O6a O    23.8729  -16.2207
            10  C1y C    27.5075  -19.7213
            11  O1a O    26.2960  -21.8242
            12  O1a O    28.7190  -17.6244
            13  O1a O    28.7190  -20.4262
BOND        13
            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     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Up
            11    7  12 1 #Up
            12   10  13 1 #Down
            13    7  10 1


entry: C08351
name: --- - beta-D-Hamamelopyranose - Hamamelose
formula: C6H12O6
kcf:
ATOM        12
            1   C1z C     0.2655   -0.1759
            2   C1y C    -0.4310   -0.5828
            3   C1y C     0.2655    0.6276
            4   C1b C     1.0793    0.3103
            5   O1a O     0.9655   -0.5828
            6   C1y C    -1.1310   -0.1759
            7   O1a O    -0.4310   -1.3931
            8   O2x O    -0.4310    1.0345
            9   O1a O     0.9655    1.0345
            10  O1a O     1.8552   -0.1379
            11  C1x C    -1.1310    0.6276
            12  O1a O    -1.8345   -0.5828
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1 #Down
            5     2   6 1
            6     2   7 1 #Down
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    6  11 1
            11    6  12 1 #Down
            12    8  11 1


entry: C08352
name: --- - alpha-D-Quinovopyranose - Quinovose
formula: C6H12O5
kcf:
ATOM        11
            1   C1y C     0.0000   -0.6759
            2   C1y C    -0.7172   -0.2655
            3   C1y C     0.7172   -0.2655
            4   O1a O     0.0034   -1.5035
            5   C1y C    -0.7172    0.5655
            6   O1a O    -1.4310   -0.6793
            7   C1y C     0.7172    0.5655
            8   O1a O     1.4310   -0.6793
            9   O2x O     0.0000    0.9793
            10  C1a C    -1.4379    0.9828
            11  O1a O     1.4345    0.9759
BOND        11
            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 #Down
            11    7   9 1


entry: C08353
name: --- - beta-D-Ribopyranose - Ribose
formula: C5H10O5
kcf:
ATOM        10
            1   C1y C    -0.1414   -0.5793
            2   C1y C     0.5724   -0.1655
            3   C1y C    -0.8621   -0.1655
            4   O1a O    -0.1414   -1.4103
            5   C1y C     0.5724    0.6621
            6   O1a O     1.2931   -0.5793
            7   C1x C    -0.8621    0.6621
            8   O1a O    -1.5828   -0.5793
            9   O2x O    -0.1414    1.0793
            10  O1a O     1.2931    1.0793
BOND        10
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            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   9 1


entry: C08354
name: --- - alpha-D-Ribulose
formula: C5H10O5
kcf:
ATOM        10
            1   C1z C     0.2138    0.3897
            2   C1y C    -0.0448   -0.4103
            3   O2x O    -0.4690    0.8862
            4   C1b C     0.8414    0.8621
            5   O1a O     0.9586   -0.0034
            6   C1y C    -0.8931   -0.4103
            7   O1a O     0.4483   -1.0897
            8   C1x C    -1.1517    0.3897
            9   O1a O     1.4828    0.4793
            10  O1a O    -1.3828   -1.0897
BOND        10
            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 1
            8     4   9 1
            9     6  10 1 #Down
            10    6   8 1


entry: C08355
name: --- - beta-D-Sedoheptulopyranose - beta-D-Sedoheptulose
formula: C7H14O7
kcf:
ATOM        14
            1   C1z C     0.5966    0.4690
            2   O2x O    -0.1069    0.8793
            3   C1y C     0.5966   -0.3448
            4   C1b C     1.3069    0.8759
            5   O1a O     1.4138    0.0138
            6   C1y C    -0.8138    0.4690
            7   C1y C    -0.1069   -0.7552
            8   O1a O     1.3069   -0.7552
            9   O1a O     2.0138    0.4690
            10  C1y C    -0.8138   -0.3448
            11  C1b C    -1.5241    0.8793
            12  O1a O    -0.1069   -1.5724
            13  O1a O    -1.5241   -0.7552
            14  O1a O    -2.2310    0.4724
BOND        14
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     3   8 1 #Up
            8     4   9 1
            9     6  10 1
            10    6  11 1 #Up
            11    7  12 1 #Down
            12   10  13 1 #Down
            13   11  14 1
            14    7  10 1


entry: C08356
name: --- - alpha-L-Sorbopyranose
formula: C6H12O6
kcf:
ATOM        12
            1   C1z C     0.2828    0.5828
            2   C1y C     0.2828   -0.2345
            3   O2x O    -0.4207    0.9897
            4   C1b C     0.9897    0.9897
            5   O1a O     1.1035    0.1241
            6   C1y C    -0.4207   -0.6414
            7   O1a O     0.9897   -0.6414
            8   C1x C    -1.1276    0.5828
            9   O1a O     1.7000    0.5828
            10  C1y C    -1.1276   -0.2345
            11  O1a O    -0.4172   -1.4586
            12  O1a O    -1.8379   -0.6414
BOND        12
            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 1
            8     4   9 1
            9     6  10 1
            10    6  11 1 #Down
            11   10  12 1 #Up
            12    8  10 1


entry: C08357
name: --- - Estradiol-17beta 3-sulfate
formula: C18H24O5S
kcf:
ATOM        24
            1   C1y C     1.1310   -0.0862
            2   C1y C     0.4379    0.3241
            3   C1y C     1.8276    0.3138
            4   C1x C     1.1310   -0.8897
            5   C8y C    -0.2621   -0.0793
            6   C1x C     0.4448    1.1241
            7   C1z C     1.8310    1.1138
            8   C1x C     3.2103    0.2966
            9   C1x C     0.4310   -1.2862
            10  C8y C    -0.2655   -0.8828
            11  C8x C    -0.9586    0.3241
            12  C1x C     1.1448    1.5207
            13  C1y C     2.5310    1.5069
            14  C1a C     1.8276    1.9172
            15  C1x C     3.2207    1.0966
            16  C8x C    -0.9586   -1.2828
            17  C8x C    -1.6517   -0.0793
            18  O1a O     2.5276    2.3138
            19  C8y C    -1.6552   -0.8828
            20  O2a O    -2.3552   -1.2828
            21  S4a S    -3.1828   -1.2793
            22  O1d O    -3.1897   -0.4517
            23  O3c O    -3.1897   -2.1034
            24  O3c O    -4.0103   -1.2793
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 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    7  14 1 #Up
            14    8  15 1
            15   10  16 1
            16   11  17 2
            17   13  18 1 #Up
            18   16  19 2
            19   19  20 1
            20   20  21 1
            21   21  22 1
            22   21  23 2
            23   21  24 2
            24    7  12 1
            25    9  10 1
            26   13  15 1
            27   17  19 1


entry: C08358
name: --- - 2-Methoxyestrone 3-sulfate
formula: C19H24O6S
kcf:
ATOM        26
            1   C1y C     2.0103    0.2552
            2   C1y C     1.3138   -0.1448
            3   C1z C     2.0138    1.0552
            4   C1x C     3.3931    0.2414
            5   C1y C     0.6207    0.2690
            6   C1x C     1.3138   -0.9448
            7   C1x C     1.3276    1.4621
            8   C5x C     2.7138    1.4483
            9   C1a C     2.0103    1.8621
            10  C1x C     3.4034    1.0414
            11  C8y C    -0.0793   -0.1379
            12  C1x C     0.6276    1.0690
            13  C1x C     0.6138   -1.3448
            14  O5x O     2.7103    2.2552
            15  C8y C    -0.0828   -0.9379
            16  C8x C    -0.7759    0.2690
            17  C8x C    -0.7759   -1.3379
            18  C8y C    -1.4690   -0.1379
            19  C8y C    -1.4724   -0.9379
            20  O2a O    -2.1862    0.2759
            21  O2a O    -2.1724   -1.3379
            22  C1a C    -2.1862    1.1000
            23  S4a S    -3.0035   -1.3345
            24  O1d O    -3.0069   -0.5103
            25  O3c O    -3.0069   -2.1586
            26  O3c O    -3.8276   -1.3345
BOND        29
            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    8  14 2
            14   11  15 2
            15   11  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   23  24 1
            24   23  25 2
            25   23  26 2
            26    7  12 1
            27    8  10 1
            28   13  15 1
            29   18  19 1


entry: C08359
name: --- - 2-Methoxyestradiol-17beta 3-sulfate
formula: C19H26O6S
kcf:
ATOM        26
            1   C1y C     2.0103    0.2552
            2   C1y C     1.3138   -0.1448
            3   C1z C     2.0138    1.0552
            4   C1x C     3.3931    0.2414
            5   C1y C     0.6207    0.2690
            6   C1x C     1.3138   -0.9448
            7   C1x C     1.3276    1.4621
            8   C1y C     2.7138    1.4483
            9   C1a C     2.0103    1.8621
            10  C1x C     3.4034    1.0414
            11  C8y C    -0.0793   -0.1379
            12  C1x C     0.6276    1.0690
            13  C1x C     0.6138   -1.3448
            14  O1a O     2.7103    2.2552
            15  C8y C    -0.0828   -0.9379
            16  C8x C    -0.7759    0.2690
            17  C8x C    -0.7759   -1.3379
            18  C8y C    -1.4690   -0.1379
            19  C8y C    -1.4724   -0.9379
            20  O2a O    -2.1862    0.2759
            21  O2a O    -2.1724   -1.3379
            22  C1a C    -2.1862    1.1000
            23  S4a S    -3.0035   -1.3345
            24  O1d O    -3.0069   -0.5103
            25  O3c O    -3.0069   -2.1586
            26  O3c O    -3.8276   -1.3345
BOND        29
            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    8  14 1 #Up
            14   11  15 2
            15   11  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   23  24 1
            24   23  25 2
            25   23  26 2
            26    7  12 1
            27    8  10 1
            28   13  15 1
            29   18  19 1


entry: C08362
name: --- - (9Z)-Hexadecenoic acid - Palmitoleic acid - cis-9-Hexadecenoic acid
formula: C16H30O2
kcf:
ATOM        18
            1   C1b C    -1.1897   -0.2759
            2   C1b C    -0.4724    0.1379
            3   C1b C    -1.9103    0.1379
            4   C1b C     0.2483   -0.2759
            5   C1b C    -2.6276   -0.2759
            6   C2b C     0.9655    0.1379
            7   C1b C    -3.3414    0.1379
            8   C2b C     1.7655    0.1379
            9   C1b C    -4.0621   -0.2759
            10  C1b C     2.4862   -0.2759
            11  C6a C    -4.7793    0.1379
            12  C1b C     3.2034    0.1379
            13  O6a O    -5.4966   -0.2759
            14  O6a O    -4.7793    0.9690
            15  C1b C     3.9172   -0.2759
            16  C1b C     4.6379    0.1379
            17  C1b C     5.3552   -0.2759
            18  C1a C     6.0759    0.1379
BOND        17
            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 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   11  14 2
            14   12  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1


entry: C08363
name: --- - (6Z)-Octadecenoic acid - Petroselinic acid - cis-6-Octadecenoic acid
formula: C18H34O2
kcf:
ATOM        20
            1   C2b C    -0.9724   -0.2310
            2   C1b C    -0.3034    0.1517
            3   C2b C    -1.8828   -0.2310
            4   C1b C     0.3655   -0.2310
            5   C1b C    -2.5517    0.1517
            6   C1b C     1.0310    0.1517
            7   C1b C    -3.2207   -0.2310
            8   C1b C     1.7000   -0.2310
            9   C1b C    -3.8897    0.1517
            10  C1b C     2.3690    0.1517
            11  C1b C    -4.5586   -0.2310
            12  C1b C     3.0379   -0.2310
            13  C6a C    -5.2276    0.1517
            14  C1b C     3.7103    0.1517
            15  O6a O    -5.8931   -0.2310
            16  O6a O    -5.2276    0.9241
            17  C1b C     4.3759   -0.2310
            18  C1b C     5.0448    0.1517
            19  C1b C     5.7138   -0.2310
            20  C1a C     6.3828    0.1517
BOND        19
            1     1   2 1
            2     1   3 2
            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
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1


entry: C08364
name: --- - Punicic acid - cis-9,trans-11,cis-13-Octadecatrienoic acid
formula: C18H30O2
kcf:
ATOM        20
            1   C1b C    -1.1483    0.1552
            2   C1b C    -0.4759   -0.2379
            3   C1b C    -1.8172   -0.2379
            4   C2b C     0.1931    0.1552
            5   C1b C    -2.4897    0.1552
            6   C2b C     0.9690    0.1552
            7   C1b C    -3.1552   -0.2379
            8   C2b C     1.6414   -0.2310
            9   C1b C    -3.8276    0.1552
            10  C2b C     2.3103    0.1586
            11  C1b C    -4.4966   -0.2379
            12  C2b C     2.9793   -0.2276
            13  C6a C    -5.1690    0.1552
            14  C2b C     3.7552   -0.2276
            15  O6a O    -5.8379   -0.2379
            16  O6a O    -5.1690    0.9310
            17  C1b C     4.4241    0.1621
            18  C1b C     5.0966   -0.2276
            19  C1b C     5.7655    0.1621
            20  C1a C     6.4379   -0.2276
BOND        19
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 2
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 2
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 2
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1


entry: C08365
formula: C18H34O3
name:
--- 
- (9Z)-(12S)-Hydroxyoctadecenoic acid
- Ricinoleic acid
- 12-Hydroxy-9-octadecenoic acid
- 12-Hydroxy-cis-9-octadecenoic acid

kcf:
ATOM        21
            1   C1c C     2.2586    0.0897
            2   C1b C     1.5862   -0.3034
            3   C1b C     2.9345   -0.3034
            4   O1a O     2.2621    0.9517
            5   C2b C     0.9069    0.0931
            6   C1b C     3.6103    0.0897
            7   C2b C     0.0862    0.0931
            8   C1b C     4.2828   -0.3034
            9   C1b C    -0.5862   -0.3034
            10  C1b C     4.9552    0.0897
            11  C1b C    -1.2586    0.0931
            12  C1b C     5.6310   -0.3034
            13  C1b C    -1.9276   -0.3034
            14  C1a C     6.3035    0.0897
            15  C1b C    -2.6069    0.0931
            16  C1b C    -3.2828   -0.3034
            17  C1b C    -3.9552    0.0931
            18  C1b C    -4.6276   -0.3034
            19  C6a C    -5.3000    0.0931
            20  O6a O    -5.9724   -0.3034
            21  O6a O    -5.3000    0.8655
BOND        20
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     3   6 1
            6     5   7 2
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 2


entry: C08366
name: --- - Sterculic acid
formula: C19H34O2
kcf:
ATOM        21
            1   C2y C     0.1552    0.0897
            2   C2y C     1.0138    0.0897
            3   C1x C     0.5828    0.9552
            4   C1b C    -0.5172   -0.3000
            5   C1b C     1.6862   -0.3000
            6   C1b C    -1.1897    0.0897
            7   C1b C     2.3586    0.0897
            8   C1b C    -1.8621   -0.3000
            9   C1b C     3.0276   -0.3000
            10  C1b C    -2.5345    0.0897
            11  C1b C     3.7000    0.0897
            12  C1b C    -3.2034   -0.3000
            13  C1b C     4.3724   -0.3000
            14  C1b C    -3.8759    0.0897
            15  C1b C     5.0448    0.0897
            16  C1b C    -4.5483   -0.3000
            17  C1b C     5.7172   -0.3000
            18  C6a C    -5.2207    0.0897
            19  C1a C     6.3862    0.0897
            20  O6a O    -5.8897   -0.3000
            21  O6a O    -5.2207    0.8655
BOND        21
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   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
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   18  21 2
            21    2   3 1


entry: C08367
name: --- - (11E)-Octadecenoic acid - Vaccenic acid - trans-11-Octadecenoic acid
formula: C18H34O2
kcf:
ATOM        20
            1   C1b C    -1.1000    0.1655
            2   C1b C    -0.4241   -0.2310
            3   C1b C    -1.7793   -0.2310
            4   C1b C     0.2586    0.1655
            5   C1b C    -2.4621    0.1655
            6   C1b C     0.9379   -0.2310
            7   C1b C    -3.1379   -0.2310
            8   C2b C     1.6207    0.1655
            9   C1b C    -3.8207    0.1655
            10  C2b C     2.3345   -0.2483
            11  C1b C    -4.5000   -0.2310
            12  C1b C     3.0172    0.1448
            13  C6a C    -5.1828    0.1655
            14  C1b C     3.6966   -0.2483
            15  O6a O    -5.8621   -0.2310
            16  O6a O    -5.1828    0.9483
            17  C1b C     4.3759    0.1448
            18  C1b C     5.0586   -0.2483
            19  C1b C     5.7379    0.1448
            20  C1a C     6.4138   -0.2483
BOND        19
            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 2
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1


entry: C08368
formula: C18H32O3
name:
--- 
- (9Z)-(12R,13S)-12,13-Epoxyoctadecenoic acid
- Vernolic acid
- cis-12,13-Epoxy-cis-9-octadecenoic acid

kcf:
ATOM        21
            1   C1y C     2.1862    0.0966
            2   C1y C     2.9759    0.0966
            3   O2x O     2.5793    0.7828
            4   C1b C     1.4690   -0.3172
            5   C1b C     3.6586   -0.2966
            6   C2b C     0.7586    0.0966
            7   C1b C     4.3379    0.0966
            8   C2b C    -0.0724    0.0966
            9   C1b C     5.0207   -0.2966
            10  C1b C    -0.7172   -0.2759
            11  C1b C     5.7000    0.0966
            12  C1b C    -1.3621    0.0966
            13  C1a C     6.3828   -0.2966
            14  C1b C    -2.0103   -0.2759
            15  C1b C    -2.6586    0.0966
            16  C1b C    -3.3034   -0.2759
            17  C1b C    -3.9517    0.0966
            18  C1b C    -4.6000   -0.2759
            19  C6a C    -5.2448    0.0966
            20  O6a O    -5.8931   -0.2759
            21  O6a O    -5.2448    0.8448
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1 #Up
            5     4   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   19  21 2
            21    2   3 1


entry: C08369
name: --- - Diallyl disulfide
formula: C6H10S2
kcf:
ATOM        8
            1   S3a S    -0.3586   -0.2069
            2   S3a S     0.3586    0.2069
            3   C1b C    -1.0759    0.2069
            4   C1b C     1.0759   -0.2069
            5   C2b C    -1.7931   -0.2069
            6   C2b C     1.7931    0.2069
            7   C2a C    -2.5138    0.2069
            8   C2a C     2.5138   -0.2069
BOND        7
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 2
            7     6   8 2


entry: C08370
name: --- - Diallyl sulfide - Allyl sulfide
formula: C6H10S
kcf:
ATOM        7
            1   S2a S     0.0000   -0.2345
            2   C1b C    -0.7172    0.1759
            3   C1b C     0.7172    0.1759
            4   C2b C    -1.4379   -0.2345
            5   C2b C     1.4379   -0.2345
            6   C2a C    -2.1552    0.1759
            7   C2a C     2.1552    0.1759
BOND        6
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 2
            6     5   7 2


entry: C08371
name: --- - Dimethyl disulfide - Methyl disulfide
formula: C2H6S2
kcf:
ATOM        4
            1   S3a S    -0.3586   -0.2069
            2   S3a S     0.3586    0.2069
            3   C1a C    -1.0724    0.2069
            4   C1a C     1.0724   -0.2069
BOND        3
            1     1   2 1
            2     1   3 1
            3     2   4 1


entry: C08372
name: --- - Dimethyl trisulfide
formula: C2H6S3
kcf:
ATOM        5
            1   S3a S     0.0000   -0.1655
            2   S3a S    -0.7172    0.2483
            3   S3a S     0.7172    0.2483
            4   C1a C    -1.4379   -0.1655
            5   C1a C     1.4379   -0.1655
BOND        4
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1


entry: C08373
name: --- - Dipropyl disulfide - n-Propyl disulfide
formula: C6H14S2
kcf:
ATOM        8
            1   S3a S    -0.3586   -0.2069
            2   S3a S     0.3586    0.2069
            3   C1b C    -1.0759    0.2069
            4   C1b C     1.0759   -0.2069
            5   C1b C    -1.7931   -0.2069
            6   C1b C     1.7931    0.2069
            7   C1a C    -2.5138    0.2069
            8   C1a C     2.5138   -0.2069
BOND        7
            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


entry: C08374
name: --- - Dodecane - n-Dodecane
formula: C12H26
kcf:
ATOM        12
            1   C1b C    -0.3655    0.2000
            2   C1b C     0.3552   -0.2034
            3   C1b C    -1.0724   -0.2103
            4   C1b C     1.0690    0.2103
            5   C1b C    -1.7966    0.1897
            6   C1b C     1.7966   -0.1931
            7   C1b C    -2.5069   -0.2207
            8   C1b C     2.5103    0.2207
            9   C1b C    -3.2276    0.1828
            10  C1b C     3.2379   -0.1828
            11  C1a C    -3.9517   -0.2345
            12  C1a C     3.9448    0.2414
BOND        11
            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
            11   10  12 1


entry: C08375
name: --- - (Z,Z,Z)-3,6,9-Dodecatrien-1-ol
formula: C12H20O
kcf:
ATOM        13
            1   C2b C     0.0345    0.1586
            2   C2b C    -0.7897    0.1586
            3   C1b C     0.7517   -0.2552
            4   C1b C    -1.5069   -0.2552
            5   C2b C     1.4690    0.1586
            6   C2b C    -2.2276    0.1586
            7   C2b C     2.3000    0.1621
            8   C2b C    -3.0276    0.1586
            9   C1b C     3.0172   -0.2517
            10  C1b C    -3.7448   -0.2552
            11  C1b C     3.7345    0.1586
            12  C1a C    -4.4586    0.1586
            13  O1a O     4.4483   -0.2552
BOND        12
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 2
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1


entry: C08376
name: --- - Hentriacontane
formula: C31H64
kcf:
ATOM        31
            1   C1b C    -0.0034    0.1000
            2   C1b C    -0.4069   -0.1069
            3   C1b C     0.3897   -0.1069
            4   C1b C    -0.7966    0.1000
            5   C1b C     0.8000    0.1000
            6   C1b C    -1.2103   -0.1069
            7   C1b C     1.2103   -0.0897
            8   C1b C    -1.6138    0.0931
            9   C1b C     1.6103    0.1207
            10  C1b C    -2.0276   -0.1069
            11  C1b C     2.0448   -0.0897
            12  C1b C    -2.4483    0.0931
            13  C1b C     2.4345    0.1207
            14  C1b C    -2.8448   -0.1069
            15  C1b C     2.8448   -0.0897
            16  C1b C    -3.2552    0.0931
            17  C1b C     3.2621    0.1207
            18  C1b C    -3.6828   -0.1069
            19  C1b C     3.6655   -0.0897
            20  C1b C    -4.0690    0.0931
            21  C1b C     4.0931    0.1207
            22  C1b C    -4.4897   -0.1069
            23  C1b C     4.4828   -0.0897
            24  C1b C    -4.8862    0.1000
            25  C1b C     4.8931    0.1207
            26  C1b C    -5.3241   -0.1172
            27  C1b C     5.3207   -0.0897
            28  C1b C    -5.7207    0.1000
            29  C1b C     5.7276    0.1310
            30  C1a C    -6.1345   -0.1172
            31  C1a C     6.1414   -0.0897
BOND        30
            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
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1


entry: C08377
name: --- - Hentriacontane-14,16-dione
formula: C31H60O2
kcf:
ATOM        33
            1   C1b C     0.3828   -0.1517
            2   C5a C    -0.0241    0.0862
            3   C5a C     0.7931    0.0828
            4   C1b C    -0.4345   -0.1483
            5   O5a O    -0.0207    0.5621
            6   C1b C     1.2034   -0.1552
            7   O5a O     0.7966    0.5552
            8   C1b C    -0.8414    0.0897
            9   C1b C     1.6138    0.0793
            10  C1b C    -1.2517   -0.1448
            11  C1b C     2.0207   -0.1621
            12  C1b C    -1.6621    0.0931
            13  C1b C     2.4345    0.0759
            14  C1b C    -2.0724   -0.1414
            15  C1b C     2.8414   -0.1655
            16  C1b C    -2.4793    0.0966
            17  C1b C     3.2483    0.0690
            18  C1b C    -2.8931   -0.1379
            19  C1b C     3.6586   -0.1690
            20  C1b C    -3.3000    0.1034
            21  C1b C     4.0690    0.0655
            22  C1b C    -3.7069   -0.1310
            23  C1b C     4.4759   -0.1724
            24  C1b C    -4.1172    0.1069
            25  C1b C     4.8897    0.0621
            26  C1b C    -4.5276   -0.1276
            27  C1b C     5.2966   -0.1759
            28  C1b C    -4.9379    0.1103
            29  C1b C     5.7035    0.0586
            30  C1b C    -5.3483   -0.1241
            31  C1a C     6.1138   -0.1793
            32  C1b C    -5.7552    0.1138
            33  C1a C    -6.1621   -0.1207
BOND        32
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     6   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   32  33 1


entry: C08378
name: --- - Hentriacontan-1-ol - 1-Hentriacontanol
formula: C31H64O
kcf:
ATOM        32
            1   C1b C    -0.1966    0.1172
            2   C1b C     0.1966   -0.1172
            3   C1b C    -0.5966   -0.1172
            4   C1b C     0.5966    0.1172
            5   C1b C    -0.9897    0.1172
            6   C1b C     0.9897   -0.1172
            7   C1b C    -1.3828   -0.1172
            8   C1b C     1.3862    0.1172
            9   C1b C    -1.7828    0.1172
            10  C1b C     1.7793   -0.1172
            11  C1b C    -2.1759   -0.1172
            12  C1b C     2.1759    0.1172
            13  C1b C    -2.5724    0.1172
            14  C1b C     2.5724   -0.1172
            15  C1b C    -2.9690   -0.1172
            16  C1b C     2.9690    0.1172
            17  C1b C    -3.3655    0.1172
            18  C1b C     3.3655   -0.1172
            19  C1b C    -3.7586   -0.1172
            20  C1b C     3.7586    0.1172
            21  C1b C    -4.1552    0.1172
            22  C1b C     4.1552   -0.1172
            23  C1b C    -4.5517   -0.1172
            24  C1b C     4.5517    0.1172
            25  C1b C    -4.9483    0.1172
            26  C1b C     4.9483   -0.1172
            27  C1b C    -5.3448   -0.1172
            28  C1b C     5.3448    0.1172
            29  C1b C    -5.7414    0.1172
            30  C1b C     5.7414   -0.1172
            31  C1a C    -6.1379   -0.1069
            32  O1a O     6.1379    0.1172
BOND        31
            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
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 1


entry: C08379
name: --- - Hentriacontan-16-one - 16-Hentriacontanone
formula: C31H62O
kcf:
ATOM        32
            1   C5a C     0.0000    0.1034
            2   C1b C    -0.4103   -0.1310
            3   C1b C     0.4103   -0.1345
            4   O5a O     0.0000    0.5793
            5   C1b C    -0.8172    0.1034
            6   C1b C     0.8172    0.1034
            7   C1b C    -1.2276   -0.1310
            8   C1b C     1.2276   -0.1345
            9   C1b C    -1.6414    0.1069
            10  C1b C     1.6379    0.1000
            11  C1b C    -2.0448   -0.1310
            12  C1b C     2.0448   -0.1345
            13  C1b C    -2.4552    0.1069
            14  C1b C     2.4586    0.1000
            15  C1b C    -2.8655   -0.1310
            16  C1b C     2.8655   -0.1379
            17  C1b C    -3.2724    0.1069
            18  C1b C     3.2724    0.1000
            19  C1b C    -3.6828   -0.1276
            20  C1b C     3.6828   -0.1379
            21  C1b C    -4.0931    0.1069
            22  C1b C     4.0931    0.1000
            23  C1b C    -4.5000   -0.1276
            24  C1b C     4.4966   -0.1379
            25  C1b C    -4.9103    0.1103
            26  C1b C     4.9138    0.0966
            27  C1b C    -5.3207   -0.1276
            28  C1b C     5.3207   -0.1379
            29  C1b C    -5.7276    0.1103
            30  C1b C     5.7276    0.0966
            31  C1a C    -6.1379   -0.1276
            32  C1a C     6.1379   -0.1414
BOND        31
            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   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 1


entry: C08380
name: --- - Heptan-2-one - 2-Heptanone - Methyl n-amyl ketone
formula: C7H14O
kcf:
ATOM        8
            1   C1b C    -0.5448   -0.2931
            2   C1b C     0.1828    0.0966
            3   C5a C    -1.2483    0.1414
            4   C1b C     0.8828   -0.3379
            5   C1a C    -1.9724   -0.2483
            6   O5a O    -1.2207    0.9655
            7   C1b C     1.6103    0.0552
            8   C1a C     2.3103   -0.3828
BOND        7
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     7   8 1


entry: C08381
name: --- - Hexacosan-1-ol - 1-Hexacosanol
formula: C26H54O
kcf:
ATOM        27
            1   C1b C     0.0034    0.1414
            2   C1b C    -0.4690   -0.1345
            3   C1b C     0.4690   -0.1310
            4   C1b C    -0.9448    0.1345
            5   C1b C     0.9448    0.1483
            6   C1b C    -1.4138   -0.1414
            7   C1b C     1.4241   -0.1172
            8   C1b C    -1.8931    0.1241
            9   C1b C     1.8897    0.1552
            10  C1b C    -2.3655   -0.1483
            11  C1b C     2.3655   -0.1138
            12  C1b C    -2.8345    0.1207
            13  C1b C     2.8345    0.1655
            14  C1b C    -3.3103   -0.1552
            15  C1b C     3.3103   -0.1034
            16  C1b C    -3.7793    0.1103
            17  C1b C     3.7828    0.1724
            18  C1b C    -4.2517   -0.1655
            19  C1b C     4.2552   -0.0966
            20  C1b C    -4.7310    0.1034
            21  C1b C     4.7241    0.1793
            22  C1b C    -5.1931   -0.1724
            23  C1b C     5.1966   -0.0897
            24  C1b C    -5.6724    0.0966
            25  C1b C     5.6655    0.1828
            26  C1a C    -6.1379   -0.1793
            27  O1a O     6.1379   -0.0862
BOND        26
            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
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1


entry: C08382
name: --- - Lenthionine
formula: C2H4S5
kcf:
ATOM        7
            1   C1x C    -0.7414    0.6069
            2   S3x S     0.0069    0.9517
            3   S3x S    -0.9345   -0.2034
            4   S3x S     0.7552    0.5862
            5   S3x S    -0.4241   -0.8586
            6   C1x C     0.9310   -0.2207
            7   S3x S     0.4069   -0.8621
BOND        7
            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   7 1


entry: C08383
name: --- - Methyl allyl disulfide - Allyl methyl disulfide
formula: C4H8S2
kcf:
ATOM        6
            1   C1b C    -0.3586    0.2069
            2   S3a S     0.3586   -0.2069
            3   C2b C    -1.0759   -0.2069
            4   S3a S     1.0759    0.2069
            5   C2a C    -1.7931    0.2069
            6   C1a C     1.7931   -0.2069
BOND        5
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 2
            5     4   6 1


entry: C08384
name: --- - Nonacosane
formula: C29H60
kcf:
ATOM        29
            1   C1b C    -0.0034   -0.1207
            2   C1b C    -0.4207    0.1345
            3   C1b C     0.4276    0.1345
            4   C1b C    -0.8552   -0.1207
            5   C1b C     0.8621   -0.1207
            6   C1b C    -1.3000    0.1345
            7   C1b C     1.3035    0.1345
            8   C1b C    -1.7483   -0.1207
            9   C1b C     1.7414   -0.1207
            10  C1b C    -2.2000    0.1345
            11  C1b C     2.1793    0.1345
            12  C1b C    -2.6138   -0.1207
            13  C1b C     2.6138   -0.1207
            14  C1b C    -3.0448    0.1345
            15  C1b C     3.0517    0.1069
            16  C1b C    -3.5069   -0.1207
            17  C1b C     3.4966   -0.1207
            18  C1b C    -3.9448    0.1345
            19  C1b C     3.9276    0.1345
            20  C1b C    -4.3621   -0.1207
            21  C1b C     4.3690   -0.1207
            22  C1b C    -4.7931    0.1414
            23  C1b C     4.8035    0.1069
            24  C1b C    -5.2586   -0.1207
            25  C1b C     5.2621   -0.1207
            26  C1b C    -5.7000    0.1345
            27  C1b C     5.7103    0.1069
            28  C1a C    -6.1345   -0.1207
            29  C1a C     6.1414   -0.1207
BOND        28
            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
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1


entry: C08385
name: --- - Nonacosan-10-ol - 10-Nonacosanol, (+-)- - Ginnol
formula: C29H60O
kcf:
ATOM        30
            1   C1b C    -1.6793   -0.1448
            2   C1c C    -2.1172    0.1103
            3   C1b C    -1.2448    0.1103
            4   C1b C    -2.5586   -0.1448
            5   O1a O    -2.1172    0.6172
            6   C1b C    -0.8034   -0.1448
            7   C1b C    -2.9966    0.1103
            8   C1b C    -0.3655    0.1103
            9   C1b C    -3.4345   -0.1448
            10  C1b C     0.0724   -0.1448
            11  C1b C    -3.8724    0.1103
            12  C1b C     0.5103    0.1103
            13  C1b C    -4.3138   -0.1448
            14  C1b C     0.9517   -0.1448
            15  C1b C    -4.7517    0.1103
            16  C1b C     1.3897    0.1103
            17  C1b C    -5.1862   -0.1448
            18  C1b C     1.8241   -0.1448
            19  C1b C    -5.6276    0.1103
            20  C1b C     2.2655    0.1103
            21  C1a C    -6.0655   -0.1448
            22  C1b C     2.7034   -0.1448
            23  C1b C     3.1414    0.1103
            24  C1b C     3.5793   -0.1448
            25  C1b C     4.0207    0.1103
            26  C1b C     4.4586   -0.1448
            27  C1b C     4.8966    0.1103
            28  C1b C     5.3345   -0.1448
            29  C1b C     5.7724    0.1103
            30  C1a C     6.2103   -0.1448
BOND        29
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 1 #Down
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1


entry: C08386
name: --- - Nonacosan-10-one - Ginnone
formula: C29H58O
kcf:
ATOM        30
            1   C1b C    -1.6793   -0.1448
            2   C5a C    -2.1172    0.1103
            3   C1b C    -1.2448    0.1103
            4   C1b C    -2.5586   -0.1448
            5   O5a O    -2.1172    0.6172
            6   C1b C    -0.8034   -0.1448
            7   C1b C    -2.9966    0.1103
            8   C1b C    -0.3655    0.1103
            9   C1b C    -3.4345   -0.1448
            10  C1b C     0.0724   -0.1448
            11  C1b C    -3.8724    0.1103
            12  C1b C     0.5103    0.1103
            13  C1b C    -4.3138   -0.1448
            14  C1b C     0.9517   -0.1448
            15  C1b C    -4.7517    0.1103
            16  C1b C     1.3897    0.1103
            17  C1b C    -5.1862   -0.1448
            18  C1b C     1.8241   -0.1448
            19  C1b C    -5.6276    0.1103
            20  C1b C     2.2655    0.1103
            21  C1a C    -6.0655   -0.1448
            22  C1b C     2.7034   -0.1448
            23  C1b C     3.1414    0.1103
            24  C1b C     3.5793   -0.1448
            25  C1b C     4.0207    0.1103
            26  C1b C     4.4586   -0.1448
            27  C1b C     4.8966    0.1103
            28  C1b C     5.3345   -0.1448
            29  C1b C     5.7724    0.1103
            30  C1a C     6.2103   -0.1448
BOND        29
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     2   5 2
            5     3   6 1
            6     4   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26   26  27 1
            27   27  28 1
            28   28  29 1
            29   29  30 1


entry: C08387
name: --- - Octacosan-1-ol - 1-Octacosanol - Octacosanol
formula: C28H58O
kcf:
ATOM        29
            1   C1b C     0.0000   -0.1207
            2   C1b C    -0.4379    0.1310
            3   C1b C     0.4379    0.1310
            4   C1b C    -0.8793   -0.1207
            5   C1b C     0.8759   -0.1207
            6   C1b C    -1.3138    0.1310
            7   C1b C     1.3172    0.1310
            8   C1b C    -1.7552   -0.1207
            9   C1b C     1.7517   -0.1207
            10  C1b C    -2.1966    0.1310
            11  C1b C     2.1931    0.1310
            12  C1b C    -2.6310   -0.1207
            13  C1b C     2.6310   -0.1207
            14  C1b C    -3.0724    0.1310
            15  C1b C     3.0690    0.1310
            16  C1b C    -3.5069   -0.1207
            17  C1b C     3.5103   -0.1207
            18  C1b C    -3.9483    0.1310
            19  C1b C     3.9483    0.1310
            20  C1b C    -4.3897   -0.1207
            21  C1b C     4.3862   -0.1207
            22  C1b C    -4.8241    0.1310
            23  C1b C     4.8207    0.1310
            24  C1b C    -5.2655   -0.1207
            25  C1b C     5.2655   -0.1207
            26  C1b C    -5.7000    0.1310
            27  C1b C     5.7035    0.1310
            28  C1a C    -6.1379   -0.1207
            29  O1a O     6.1379   -0.1207
BOND        28
            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
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1


entry: C08388
name: --- - Pentadecane - n-Pentadecane
formula: C15H32
kcf:
ATOM        15
            1   C1b C     0.0000    0.2172
            2   C1b C     0.7138   -0.1966
            3   C1b C    -0.7138   -0.1828
            4   C1b C     1.4448    0.2034
            5   C1b C    -1.4379    0.2310
            6   C1b C     2.1517   -0.2103
            7   C1b C    -2.1552   -0.1690
            8   C1b C     2.8828    0.1862
            9   C1b C    -2.8759    0.2448
            10  C1b C     3.5966   -0.2241
            11  C1b C    -3.6034   -0.1552
            12  C1b C     4.3276    0.1724
            13  C1b C    -4.3172    0.2586
            14  C1a C     5.0345   -0.2379
            15  C1a C    -5.0448   -0.1379
BOND        14
            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
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1


entry: C08389
name: --- - Propanethial S-oxide - Thiopropanal S-oxide
formula: C3H6OS
kcf:
ATOM        5
            1   C2b C    -0.0241   -0.3345
            2   C1b C    -0.7069    0.0552
            3   S4a S     0.6586    0.0517
            4   C1a C    -1.3862   -0.3345
            5   O3c O     1.4586    0.5621
BOND        4
            1     1   2 1
            2     1   3 2
            3     2   4 1
            4     3   5 2


entry: C08390
name: --- - Propane-1-thiol - Propanethiol - Propyl mercaptan
formula: C3H8S
kcf:
ATOM        4
            1   C1b C    -0.3586    0.2069
            2   C1b C     0.3586   -0.2069
            3   C1a C    -1.0759   -0.2069
            4   S1a S     1.0759    0.2069
BOND        3
            1     1   2 1
            2     1   3 1
            3     2   4 1


entry: C08391
name: --- - Propane-2-thiol - Isopropyl mercaptan - 2-Propanethiol
formula: C3H8S
kcf:
ATOM        4
            1   C1c C     0.0000    0.0000
            2   C1a C     0.7138   -0.4103
            3   C1a C    -0.0034    0.8241
            4   S1a S    -0.7138   -0.4138
BOND        3
            1     1   2 1
            2     1   3 1
            3     1   4 1


entry: C08392
name: --- - Triacontan-1-ol - 1-Triacontanol - Myricyl alcohol
formula: C30H62O
kcf:
ATOM        31
            1   C1b C     0.0000    0.1207
            2   C1b C    -0.4138   -0.1138
            3   C1b C     0.4103   -0.1138
            4   C1b C    -0.8172    0.1207
            5   C1b C     0.8207    0.1207
            6   C1b C    -1.2276   -0.1138
            7   C1b C     1.2276   -0.1138
            8   C1b C    -1.6345    0.1207
            9   C1b C     1.6379    0.1207
            10  C1b C    -2.0483   -0.1138
            11  C1b C     2.0448   -0.1138
            12  C1b C    -2.4586    0.1207
            13  C1b C     2.4552    0.1207
            14  C1b C    -2.8655   -0.1138
            15  C1b C     2.8690   -0.1138
            16  C1b C    -3.2759    0.1207
            17  C1b C     3.2759    0.1207
            18  C1b C    -3.6828   -0.1138
            19  C1b C     3.6862   -0.1138
            20  C1b C    -4.0931    0.1207
            21  C1b C     4.0897    0.1207
            22  C1b C    -4.5069   -0.1138
            23  C1b C     4.5034   -0.1138
            24  C1b C    -4.9138    0.1207
            25  C1b C     4.9138    0.1207
            26  C1b C    -5.3241   -0.1138
            27  C1b C     5.3207   -0.1138
            28  C1b C    -5.7276    0.1207
            29  C1b C     5.7310    0.1207
            30  C1a C    -6.1379   -0.1138
            31  O1a O     6.1379   -0.1138
BOND        30
            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
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1


entry: C08393
name: --- - Tritriacontane
formula: C33H68
kcf:
ATOM        33
            1   C1b C    -0.0069   -0.1034
            2   C1b C    -0.3690    0.1000
            3   C1b C     0.3586    0.1000
            4   C1b C    -0.7448   -0.1034
            5   C1b C     0.7345   -0.1034
            6   C1b C    -1.1448    0.1000
            7   C1b C     1.1448    0.1000
            8   C1b C    -1.5207   -0.1034
            9   C1b C     1.5241   -0.1034
            10  C1b C    -1.8897    0.1000
            11  C1b C     1.9035    0.1000
            12  C1b C    -2.2966   -0.1034
            13  C1b C     2.2793   -0.1034
            14  C1b C    -2.7000    0.1000
            15  C1b C     2.6828    0.1241
            16  C1b C    -3.0621   -0.1034
            17  C1b C     3.0483   -0.1034
            18  C1b C    -3.4586    0.1000
            19  C1b C     3.4448    0.1241
            20  C1b C    -3.8379   -0.1034
            21  C1b C     3.8414   -0.0793
            22  C1b C    -4.2103    0.1000
            23  C1b C     4.2138    0.1345
            24  C1b C    -4.5966   -0.1138
            25  C1b C     4.6172   -0.1034
            26  C1b C    -4.9793    0.0793
            27  C1b C     4.9793    0.1241
            28  C1b C    -5.3621   -0.1138
            29  C1b C     5.3828   -0.0793
            30  C1b C    -5.7414    0.1000
            31  C1b C     5.7621    0.1345
            32  C1a C    -6.1379   -0.1138
            33  C1a C     6.1379   -0.0793
BOND        32
            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
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1


entry: C08394
name: --- - Tritriacontane-16,18-dione - N-Tritriacontane-16,18-dione
formula: C33H64O2
kcf:
ATOM        35
            1   C5a C    -0.3828    0.0828
            2   C1b C     0.0000   -0.1414
            3   C1b C    -0.7690   -0.1414
            4   O5a O    -0.3828    0.5241
            5   C5a C     0.3828    0.0828
            6   C1b C    -1.1517    0.0828
            7   C1b C     0.7690   -0.1414
            8   O5a O     0.3828    0.5241
            9   C1b C    -1.5345   -0.1414
            10  C1b C     1.1517    0.0828
            11  C1b C    -1.9172    0.0828
            12  C1b C     1.5345   -0.1414
            13  C1b C    -2.3000   -0.1414
            14  C1b C     1.9172    0.0828
            15  C1b C    -2.6862    0.0828
            16  C1b C     2.3000   -0.1414
            17  C1b C    -3.0690   -0.1414
            18  C1b C     2.6862    0.0828
            19  C1b C    -3.4517    0.0828
            20  C1b C     3.0690   -0.1414
            21  C1b C    -3.8379   -0.1414
            22  C1b C     3.4517    0.0828
            23  C1b C    -4.2207    0.0828
            24  C1b C     3.8379   -0.1414
            25  C1b C    -4.6034   -0.1414
            26  C1b C     4.2207    0.0828
            27  C1b C    -4.9862    0.0828
            28  C1b C     4.6034   -0.1414
            29  C1b C    -5.3690   -0.1414
            30  C1b C     4.9862    0.0828
            31  C1b C    -5.7552    0.0828
            32  C1b C     5.3690   -0.1414
            33  C1a C    -6.1379   -0.1414
            34  C1b C     5.7552    0.0828
            35  C1a C     6.1379   -0.1414
BOND        34
            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     5   8 2
            8     6   9 1
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   32  34 1
            34   34  35 1


entry: C08395
name: --- - Aethusin
formula: C13H14
kcf:
ATOM        13
            1   C3b C     0.0000    0.4483
            2   C2b C    -0.7172    0.8586
            3   C3b C     0.7172    0.0310
            4   C2b C    -1.4379    0.4483
            5   C3b C     1.4379   -0.3828
            6   C2b C    -2.1552    0.8586
            7   C3b C     2.1552   -0.8000
            8   C2b C    -2.8690    0.4483
            9   C2b C     2.8690   -1.2103
            10  C1b C    -3.5897    0.8586
            11  C2b C     3.5897   -0.8000
            12  C1a C    -4.3069    0.4483
            13  C1a C     4.3069   -1.2103
BOND        12
            1     1   2 1
            2     1   3 3
            3     2   4 2
            4     3   5 1
            5     4   6 1
            6     5   7 3
            7     6   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 2
            11   10  12 1
            12   11  13 1


entry: C08396
name: --- - Anacyclin
formula: C18H25NO
kcf:
ATOM        20
            1   C5a C    -2.8000    0.6241
            2   C2b C    -2.0828    0.2069
            3   N1b N    -3.5207    0.2069
            4   O5a O    -2.8000    1.4517
            5   C2b C    -1.3621    0.6241
            6   C1b C    -4.2379    0.6241
            7   C2b C    -0.6448    0.2069
            8   C1c C    -4.9552    0.2069
            9   C2b C     0.0724    0.6241
            10  C1a C    -5.6724    0.6241
            11  C1a C    -4.9552   -0.6241
            12  C1b C     0.7897    0.2069
            13  C1b C     1.5069    0.6241
            14  C3b C     2.2241    0.2069
            15  C3b C     2.9448   -0.2069
            16  C3b C     3.6621   -0.6241
            17  C3b C     4.3828   -1.0345
            18  C1b C     5.1000   -1.4517
            19  C1b C     5.8172   -1.0345
            20  C1a C     6.5345   -1.4517
BOND        19
            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     6   8 1
            8     7   9 2
            9     8  10 1
            10    8  11 1
            11    9  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 3
            15   15  16 1
            16   16  17 3
            17   17  18 1
            18   18  19 1
            19   19  20 1


entry: C08397
name: --- - 5-(3-Buten-1-ynyl)-2,2'-bithienyl - 5-(3-Buten-1-ynyl)-2,2'-bithiophene
formula: C12H8S2
kcf:
ATOM        14
            1   C8y C     0.5379    0.0517
            2   C8y C     1.3655    0.0517
            3   S2x S    -0.1103   -0.3241
            4   C8x C     0.5414    0.7966
            5   C8x C     1.3690    0.8000
            6   S2x S     2.0172   -0.3276
            7   C8y C    -0.7552    0.0552
            8   C8x C    -0.7552    0.8034
            9   C8x C     2.6621    0.8000
            10  C8x C     2.6621    0.0483
            11  C3b C    -1.4069   -0.3207
            12  C3b C    -2.0621   -0.6897
            13  C2b C    -2.7103   -1.0586
            14  C2a C    -3.3552   -0.6862
BOND        15
            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     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11   11  12 3
            12   12  13 1
            13   13  14 2
            14    7   8 2
            15    9  10 2


entry: C08398
name: --- - Capillin
formula: C12H8O
kcf:
ATOM        13
            1   C8y C     0.8862    0.3828
            2   C5a C     0.1655    0.7966
            3   C8x C     0.8862   -0.4483
            4   C8x C     1.6035    0.7966
            5   C3b C    -0.5517    0.3828
            6   O5a O     0.1655    1.6276
            7   C8x C     1.6035   -0.8621
            8   C8x C     2.3172    0.3828
            9   C3b C    -1.2724   -0.0310
            10  C8x C     2.3172   -0.4483
            11  C3b C    -1.9897   -0.4483
            12  C3b C    -2.7103   -0.8586
            13  C1a C    -3.4241   -1.2759
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     4   8 2
            8     5   9 3
            9     7  10 2
            10    9  11 1
            11   11  12 3
            12   12  13 1
            13    8  10 1


entry: C08399
name: --- - Carlina oxide
formula: C13H10O
kcf:
ATOM        14
            1   C8y C     1.6172   -0.2276
            2   C3b C     0.9034    0.1828
            3   C8x C     1.7069   -1.0517
            4   O2x O     2.3759    0.1034
            5   C3b C     0.1897    0.5966
            6   C8x C     2.5138   -1.2241
            7   C8x C     2.9276   -0.5069
            8   C1b C    -0.5241    1.0103
            9   C8y C    -1.2379    0.5966
            10  C8x C    -1.2379   -0.2276
            11  C8x C    -1.9517    1.0103
            12  C8x C    -1.9517   -0.6379
            13  C8x C    -2.6655    0.5966
            14  C8x C    -2.6655   -0.2276
BOND        15
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 3
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     8   9 1
            9     9  10 1
            10    9  11 2
            11   10  12 2
            12   11  13 1
            13   12  14 1
            14    6   7 2
            15   13  14 2


entry: C08400
formula: C13H24NO10S3
name:
--- 
- Glucoalyssin
- beta-D-Glucopyranose, 1-thio-, 1-(6-(methylsulfinyl)-N-(sulfooxy)hexanimidate)

kcf:
ATOM        27
            1   C1y C     0.5517   -0.6103
            2   O2x O    -0.1241   -1.0000
            3   S2a S     0.5414    0.2379
            4   C1y C     1.2310   -1.0035
            5   C1y C    -0.1241   -1.7793
            6   C2c C     0.5483    1.0138
            7   C1y C     1.2276   -1.7828
            8   O1a O     1.9035   -0.6172
            9   C1y C     0.5483   -2.1724
            10  C1b C    -0.8000   -2.1828
            11  C1b C    -0.1931    1.4379
            12  N2b N     1.2241    1.4103
            13  O1a O     1.9000   -2.1793
            14  O1a O     0.5414   -2.9552
            15  O1a O    -1.4828   -1.7966
            16  C1b C    -0.9345    1.0172
            17  O2a O     1.8931    1.8069
            18  C1b C    -1.6759    1.4448
            19  S4a S     2.6310    1.2586
            20  C1b C    -2.4172    1.0241
            21  O3c O     3.2621    1.9724
            22  O3c O     1.9759    0.5793
            23  O0  O     3.3897    0.7793 #-
            24  C1b C    -3.1621    1.4483
            25  S4a S    -3.9034    1.0276
            26  C1a C    -4.6483    1.4517
            27  O3c O    -3.9000    0.1759
BOND        27
            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 1
            16   12  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 2
            21   19  22 2
            22   19  23 1
            23   20  24 1
            24   24  25 1
            25   25  26 1
            26   25  27 2
            27    7   9 1


entry: C08401
formula: C13H24NO9S3
name:
--- 
- Glucoberteroin
- Glucopyranose, 1-thio-, 1-(6-(methylthio)hexanohydroximate) NO-(hydrogen sulfate), beta-D-

kcf:
ATOM        26
            1   C1y C     0.4034   -0.6034
            2   O2x O    -0.2759   -0.9931
            3   S2a S     0.3931    0.2414
            4   C1y C     1.0793   -0.9966
            5   C1y C    -0.2759   -1.7759
            6   C2c C     0.4000    1.0207
            7   C1y C     1.0759   -1.7793
            8   O1a O     1.7552   -0.6103
            9   C1y C     0.4000   -2.1690
            10  C1b C    -0.9517   -2.1793
            11  N2b N     1.0724    1.4172
            12  C1b C    -0.3414    1.4483
            13  O1a O     1.7517   -2.1759
            14  O1a O     0.3931   -2.9483
            15  O1a O    -1.6310   -1.7931
            16  O2a O     1.7414    1.8138
            17  C1b C    -1.0828    1.0241
            18  S4a S     2.4793    1.2655
            19  C1b C    -1.8276    1.4552
            20  O3c O     3.1103    1.9793
            21  O3c O     1.8276    0.5862
            22  O0  O     3.2414    0.7828 #-
            23  C1b C    -2.5690    1.0276
            24  C1b C    -3.3138    1.4586
            25  S2a S    -4.0552    1.0345
            26  C1a C    -4.7966    1.4655
BOND        26
            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 2
            11    6  12 1
            12    7  13 1 #Up
            13    9  14 1 #Down
            14   10  15 1
            15   11  16 1
            16   12  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 2
            20   18  21 2
            21   18  22 1
            22   19  23 1
            23   23  24 1
            24   24  25 1
            25   25  26 1
            26    7   9 1


entry: C08402
name: --- - Cicutoxin
formula: C17H22O2
kcf:
ATOM        19
            1   C2b C    -2.3069    0.6759
            2   C2b C    -1.5862    0.2621
            3   C2b C    -3.0241    0.2621
            4   C2b C    -0.8690    0.6759
            5   C1c C    -3.7414    0.6759
            6   C2b C    -0.1483    0.2621
            7   C1b C    -4.4621    0.2621
            8   O1a O    -3.7414    1.5069
            9   C2b C     0.5655    0.6759
            10  C1b C    -5.1793    0.6759
            11  C3b C     1.2828    0.2621
            12  C1a C    -5.8931    0.2621
            13  C3b C     2.0035   -0.1517
            14  C3b C     2.7207   -0.5690
            15  C3b C     3.4414   -0.9793
            16  C1b C     4.1586   -1.3966
            17  C1b C     4.8759   -0.9793
            18  C1b C     5.5966   -1.3966
            19  O1a O     6.3103   -0.9793
BOND        18
            1     1   2 1
            2     1   3 2
            3     2   4 2
            4     3   5 1
            5     4   6 1
            6     5   7 1
            7     5   8 1 #Either
            8     6   9 2
            9     7  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 3
            13   13  14 1
            14   14  15 3
            15   15  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1


entry: C08403
name: --- - Glucobrassicanapin
formula: C12H20NO9S2
kcf:
ATOM        24
            1   C1y C     0.0345   -0.5034
            2   O2x O    -0.6448   -0.8966
            3   C1y C     0.7138   -0.9000
            4   S2a S     0.0241    0.3483
            5   C1y C    -0.6448   -1.6759
            6   C1y C     0.7103   -1.6793
            7   O1a O     1.3897   -0.5103
            8   C2c C     0.0310    1.1310
            9   C1y C     0.0310   -2.0759
            10  C1b C    -1.3276   -2.0862
            11  O1a O     1.3862   -2.0828
            12  N2b N     0.7069    1.5310
            13  C1b C    -0.7138    1.5621
            14  O1a O     0.0241   -2.8586
            15  O1a O    -2.0103   -1.7000
            16  O2a O     1.3828    1.9276
            17  C1b C    -1.4586    1.1345
            18  S4a S     2.1207    1.3724
            19  C1b C    -2.2103    1.5690
            20  O3c O     2.7552    2.0931
            21  O3c O     1.4690    0.6931
            22  O0  O     2.8862    0.8931 #-
            23  C2b C    -2.9552    1.1379
            24  C2a C    -3.7000    1.5724
BOND        24
            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 1
            17   16  18 1
            18   17  19 1
            19   18  20 2
            20   18  21 2
            21   18  22 1
            22   19  23 1
            23   23  24 2
            24    6   9 1


entry: C08404
name: --- - Glucocapparin
formula: C8H14NO9S2
kcf:
ATOM        20
            1   C1y C    -0.4897   -0.2310
            2   O2x O    -1.1793   -0.6276
            3   C1y C     0.1966   -0.6310
            4   S2a S    -0.5000    0.6276
            5   C1y C    -1.1793   -1.4241
            6   C1y C     0.1931   -1.4276
            7   O1a O     0.8793   -0.2379
            8   C2c C    -0.4931    1.4172
            9   C1y C    -0.4931   -1.8207
            10  C1b C    -1.8655   -1.8310
            11  O1a O     0.8759   -1.8276
            12  N2b N     0.1897    1.8207
            13  C1a C    -1.1828    1.8172
            14  O1a O    -0.5000   -2.6138
            15  O1a O    -2.5621   -1.4414
            16  O2a O     0.8724    2.2207
            17  S4a S     1.6172    1.6655
            18  O3c O     2.2621    2.3897
            19  O3c O     0.9552    0.9759
            20  O0  O     2.3897    1.1793 #-
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   16  17 1
            17   17  18 2
            18   17  19 2
            19   17  20 1
            20    6   9 1


entry: C08405
name: --- - Glucocheirolin
formula: C11H20NO11S3
kcf:
ATOM        26
            1   C1y C     0.2621   -0.5414
            2   S2a S     0.2517    0.3069
            3   O2x O    -0.4172   -0.9276
            4   C1y C     0.9379   -0.9310
            5   C2c C     0.2552    1.0828
            6   C1y C    -0.4172   -1.7103
            7   C1y C     0.9345   -1.7138
            8   O1a O     1.6069   -0.5483
            9   C1b C    -0.4862    1.5069
            10  N2b N     0.9310    1.4828
            11  C1y C     0.2586   -2.1034
            12  C1b C    -1.0931   -2.1138
            13  O1a O     1.6035   -2.1103
            14  C1b C    -1.2276    1.0862
            15  O2a O     1.6000    1.8759
            16  O1a O     0.2517   -2.8828
            17  O1a O    -1.7724   -1.7276
            18  C1b C    -1.9690    1.5103
            19  S4a S     2.3345    1.3276
            20  S4a S    -2.7172    1.0897
            21  O3c O     2.9655    2.0448
            22  O3c O     1.6862    0.6517
            23  O0  O     3.1000    0.8483 #-
            24  C1a C    -3.4586    1.5241
            25  O3c O    -2.1034    0.4828
            26  O3c O    -3.3207    0.4828
BOND        26
            1     1   2 1 #Up
            2     1   3 1
            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 2
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1 #Up
            13    9  14 1
            14   10  15 1
            15   11  16 1 #Down
            16   12  17 1
            17   14  18 1
            18   15  19 1
            19   18  20 1
            20   19  21 2
            21   19  22 2
            22   19  23 1
            23   20  24 1
            24   20  25 2
            25   20  26 2
            26    7  11 1


entry: C08406
name: --- - Glucocleomin
formula: C12H22NO10S2
kcf:
ATOM        25
            1   C1y C     0.0138   -0.4724
            2   S2a S     0.0034    0.3759
            3   O2x O    -0.6655   -0.8621
            4   C1y C     0.6862   -0.8655
            5   C2c C     0.0103    1.1517
            6   C1y C    -0.6655   -1.6414
            7   C1y C     0.6828   -1.6483
            8   O1a O     1.3621   -0.4793
            9   C1b C    -0.7345    1.5828
            10  N2b N     0.6793    1.5483
            11  C1y C     0.0103   -2.0345
            12  C1b C    -1.3414   -2.0448
            13  O1a O     1.3586   -2.0414
            14  C1d C    -1.4793    1.1552
            15  O2a O     1.3552    1.9448
            16  O1a O     0.0034   -2.8172
            17  O1a O    -2.0241   -1.6621
            18  C1b C    -2.2276    1.5862
            19  C1a C    -1.0448    0.4000
            20  O1a O    -2.1069    0.5379
            21  S4a S     2.0862    1.3966
            22  C1a C    -2.9690    1.1517
            23  O3c O     2.7207    2.1103
            24  O3c O     1.4379    0.7172
            25  O0  O     2.8483    0.9172 #-
BOND        25
            1     1   2 1 #Up
            2     1   3 1
            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 2
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1 #Up
            13    9  14 1
            14   10  15 1
            15   11  16 1 #Down
            16   12  17 1
            17   14  18 1
            18   14  19 1 #Down
            19   14  20 1 #Up
            20   15  21 1
            21   18  22 1
            22   21  23 2
            23   21  24 2
            24   21  25 1
            25    7  11 1


entry: C08407
name: --- - Glucocochlearin
formula: C11H20NO9S2
kcf:
ATOM        23
            1   C1y C    -0.2207   -0.4862
            2   S2a S    -0.2310    0.3586
            3   O2x O    -0.9069   -0.8828
            4   C1y C     0.4552   -0.8862
            5   C2c C    -0.2241    1.1414
            6   C1y C    -0.9069   -1.6655
            7   C1y C     0.4517   -1.6690
            8   O1a O     1.1345   -0.4931
            9   N2b N     0.4483    1.5414
            10  C1c C    -0.9724    1.5759
            11  C1y C    -0.2241   -2.0621
            12  C1b C    -1.5828   -2.0724
            13  O1a O     1.1310   -2.0690
            14  O2a O     1.1276    1.9379
            15  C1b C    -1.7241    1.1448
            16  C1a C    -0.9655    2.4414
            17  O1a O    -0.2310   -2.8483
            18  O1a O    -2.2690   -1.6828
            19  S4a S     1.8621    1.3862
            20  C1a C    -2.4759    1.5793
            21  O3c O     2.5000    2.1034
            22  O3c O     1.2069    0.7069
            23  O0  O     2.6276    0.9069 #-
BOND        23
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 1 #Down
            8     5   9 2
            9     5  10 1
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1 #Up
            13    9  14 1
            14   10  15 1
            15   10  16 1 #Down
            16   11  17 1 #Down
            17   12  18 1
            18   14  19 1
            19   15  20 1
            20   19  21 2
            21   19  22 2
            22   19  23 1
            23    7  11 1


entry: C08408
name: --- - Glucoconringiin
formula: C11H20NO10S2
kcf:
ATOM        24
            1   C1y C    -0.0862   -0.4310
            2   C1y C     0.5897   -0.8276
            3   O2x O    -0.7724   -0.8241
            4   S2a S    -0.0966    0.4207
            5   C1y C     0.5862   -1.6103
            6   O1a O     1.2690   -0.4379
            7   C1y C    -0.7724   -1.6069
            8   C2c C    -0.0931    1.2034
            9   C1y C    -0.0897   -2.0035
            10  O1a O     1.2655   -2.0103
            11  C1b C    -1.4483   -2.0138
            12  N2b N     0.5828    1.6035
            13  C1b C    -0.8379    1.6379
            14  O1a O    -0.0966   -2.7862
            15  O1a O    -2.1345   -1.6276
            16  O2a O     1.2621    1.9966
            17  C1d C    -1.5931    1.2069
            18  S4a S     2.0000    1.4448
            19  C1a C    -1.5862    0.3448
            20  C1a C    -2.3379    0.7793
            21  O1a O    -2.3448    1.6414
            22  O3c O     2.6345    2.1655
            23  O3c O     1.3414    0.7655
            24  O0  O     2.7621    0.9655 #-
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 1
            7     4   8 1
            8     5   9 1
            9     5  10 1 #Up
            10    7  11 1 #Up
            11    8  12 2
            12    8  13 1
            13    9  14 1 #Down
            14   11  15 1
            15   12  16 1
            16   13  17 1
            17   16  18 1
            18   17  19 1
            19   17  20 1
            20   17  21 1
            21   18  22 2
            22   18  23 2
            23   18  24 1
            24    7   9 1


entry: C08409
name: --- - Glucoerucin
formula: C12H22NO9S3
kcf:
ATOM        25
            1   C1y C     0.2138   -0.5483
            2   O2x O    -0.4655   -0.9414
            3   S2a S     0.2034    0.3034
            4   C1y C     0.8897   -0.9448
            5   C1y C    -0.4655   -1.7241
            6   C2c C     0.2069    1.0862
            7   C1y C     0.8862   -1.7276
            8   O1a O     1.5690   -0.5552
            9   C1y C     0.2103   -2.1207
            10  C1b C    -1.1483   -2.1310
            11  C1b C    -0.5379    1.5138
            12  N2b N     0.8828    1.4862
            13  O1a O     1.5655   -2.1276
            14  O1a O     0.2034   -2.9035
            15  O1a O    -1.8345   -1.7448
            16  C1b C    -1.2828    1.0897
            17  O2a O     1.5621    1.8828
            18  C1b C    -2.0310    1.5207
            19  S4a S     2.3000    1.3276
            20  C1b C    -2.7793    1.0931
            21  O3c O     2.9345    2.0483
            22  O3c O     1.6448    0.6483
            23  O0  O     3.0621    0.8483 #-
            24  S2a S    -3.5241    1.5241
            25  C1a C    -4.2724    1.0897
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 1
            16   12  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 2
            21   19  22 2
            22   19  23 1
            23   20  24 1
            24   24  25 1
            25    7   9 1


entry: C08410
formula: C12H22NO11S3
name:
--- 
- Glucoerysolin
- Glucopyranose, 1-thio-, 1-(5-(methylsulfonyl)valerohydroximate) NO-(hydrogen sulfate), monopotassium salt, beta-D-

kcf:
ATOM        27
            1   C1y C     0.4724   -0.7034
            2   O2x O    -0.2069   -1.0931
            3   S2a S     0.4621    0.1414
            4   C1y C     1.1448   -1.0966
            5   C1y C    -0.2069   -1.8724
            6   C2c C     0.4655    0.9241
            7   C1y C     1.1414   -1.8759
            8   O1a O     1.8207   -0.7103
            9   C1y C     0.4690   -2.2655
            10  C1b C    -0.8828   -2.2759
            11  C1b C    -0.2759    1.3483
            12  N2b N     1.1379    1.3207
            13  O1a O     1.8172   -2.2724
            14  O1a O     0.4621   -3.0483
            15  O1a O    -1.5655   -1.8897
            16  C1b C    -1.0207    0.9276
            17  O2a O     1.8138    1.7103
            18  C1b C    -1.7621    1.3552
            19  S4a S     2.5448    1.1621
            20  C1b C    -2.5035    0.9310
            21  O3c O     3.1793    1.8793
            22  O3c O     1.8966    0.4897
            23  O0  O     3.3069    0.6862 #-
            24  S4a S    -3.2448    1.3586
            25  C1a C    -3.9862    0.9276
            26  O3c O    -2.6345    1.9690
            27  O3c O    -3.8552    1.9690
BOND        27
            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 1
            16   12  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 2
            21   19  22 2
            22   19  23 1
            23   20  24 1
            24   24  25 1
            25   24  26 2
            26   24  27 2
            27    7   9 1


entry: C08411
formula: C11H20NO10S3
name:
--- 
- Glucoiberin
- beta-D-Glucopyranose, 1-thio-, 1-(4-(methylsulfinyl)-N-(sulfooxy)butanimidate)

kcf:
ATOM        25
            1   C1y C     0.1517   -0.5103
            2   O2x O    -0.5241   -0.9000
            3   S2a S     0.1414    0.3345
            4   C1y C     0.8276   -0.9034
            5   C1y C    -0.5241   -1.6828
            6   C2c C     0.1483    1.1138
            7   C1y C     0.8241   -1.6862
            8   O1a O     1.5000   -0.5172
            9   C1y C     0.1483   -2.0759
            10  C1b C    -1.2034   -2.0862
            11  N2b N     0.8207    1.5103
            12  C1b C    -0.5931    1.5379
            13  O1a O     1.4966   -2.0828
            14  O1a O     0.1414   -2.8552
            15  O1a O    -1.8828   -1.7000
            16  O2a O     1.4931    1.9069
            17  C1b C    -1.3345    1.1172
            18  S4a S     2.2241    1.3586
            19  C1b C    -2.0759    1.5414
            20  O3c O     2.8621    2.0724
            21  O3c O     1.5759    0.6793
            22  O0  O     2.9897    0.8759 #-
            23  S4a S    -2.8241    1.1207
            24  C1a C    -3.5655    1.5586
            25  O3c O    -2.8138    0.2621
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 2
            11    6  12 1
            12    7  13 1 #Up
            13    9  14 1 #Down
            14   10  15 1
            15   11  16 1
            16   12  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 2
            20   18  21 2
            21   18  22 1
            22   19  23 1
            23   23  24 1
            24   23  25 2
            25    7   9 1


entry: C08412
name: --- - Glucoiberverin
formula: C11H20NO9S3
kcf:
ATOM        24
            1   C1y C     0.0345   -0.5034
            2   O2x O    -0.6448   -0.8966
            3   C1y C     0.7138   -0.9000
            4   S2a S     0.0241    0.3483
            5   C1y C    -0.6448   -1.6759
            6   C1y C     0.7103   -1.6793
            7   O1a O     1.3897   -0.5103
            8   C2c C     0.0310    1.1310
            9   C1y C     0.0310   -2.0724
            10  C1b C    -1.3276   -2.0828
            11  O1a O     1.3862   -2.0793
            12  N2b N     0.7069    1.5310
            13  C1b C    -0.7138    1.5586
            14  O1a O     0.0241   -2.8586
            15  O1a O    -2.0103   -1.7000
            16  O2a O     1.3828    1.9276
            17  C1b C    -1.4586    1.1345
            18  S4a S     2.1207    1.3724
            19  C1b C    -2.2103    1.5621
            20  O3c O     2.7552    2.0931
            21  O3c O     1.4690    0.6931
            22  O0  O     2.8862    0.8931 #-
            23  S2a S    -2.9552    1.1379
            24  C1a C    -3.7000    1.5759
BOND        24
            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 1
            17   16  18 1
            18   17  19 1
            19   18  20 2
            20   18  21 2
            21   18  22 1
            22   19  23 1
            23   23  24 1
            24    6   9 1


entry: C08413
name: --- - Glucolepidiin
formula: C9H16NO9S2
kcf:
ATOM        21
            1   C1y C    -0.4034   -0.3000
            2   O2x O    -1.0966   -0.7034
            3   C1y C     0.2897   -0.7069
            4   S2a S    -0.4138    0.5621
            5   C1y C    -1.0966   -1.4966
            6   C1y C     0.2828   -1.5000
            7   O1a O     0.9724   -0.3069
            8   C2c C    -0.4069    1.3586
            9   C1y C    -0.4069   -1.8966
            10  C1b C    -1.7862   -1.9069
            11  O1a O     0.9690   -1.9035
            12  N2b N     0.2793    1.7621
            13  C1b C    -1.0966    1.7552
            14  O1a O    -0.4138   -2.7000
            15  O1a O    -2.4828   -1.5138
            16  O2a O     0.9655    2.1655
            17  C1a C    -1.7862    1.3586
            18  S4a S     1.7138    1.6035
            19  O3c O     2.3655    2.3379
            20  O3c O     1.0552    0.9138
            21  O0  O     2.4966    1.1172 #-
BOND        21
            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 1
            17   16  18 1
            18   18  19 2
            19   18  20 2
            20   18  21 1
            21    6   9 1


entry: C08414
name: --- - Glucolimnanthin
formula: C15H20NO10S2
kcf:
ATOM        28
            1   C1y C     0.4276   -0.5483
            2   S2a S     0.4172    0.2931
            3   O2x O    -0.2483   -0.9379
            4   C1y C     1.0966   -0.9414
            5   C2c C     0.4241    1.0655
            6   C1y C    -0.2483   -1.7138
            7   C1y C     1.0931   -1.7172
            8   O1a O     1.7655   -0.5552
            9   C1b C    -0.3172    1.4897
            10  N2b N     1.0897    1.4621
            11  C1y C     0.4241   -2.1069
            12  C1b C    -0.9241   -2.1172
            13  O1a O     1.7621   -2.1138
            14  C8y C    -1.0552    1.0690
            15  O2a O     1.7586    1.8552
            16  O1a O     0.4172   -2.8828
            17  O1a O    -1.6000   -1.7310
            18  C8x C    -1.7966    1.4966
            19  C8x C    -1.0517    0.2172
            20  S4a S     2.4862    1.3069
            21  C8y C    -2.5345    1.0621
            22  C8x C    -1.7897   -0.2172
            23  O3c O     3.1207    2.0172
            24  O3c O     1.8414    0.6345
            25  O0  O     3.2483    0.8310 #-
            26  C8x C    -2.5310    0.2069
            27  O2a O    -3.2724    1.5000
            28  C1a C    -4.0103    1.0690
BOND        29
            1     1   2 1 #Up
            2     1   3 1
            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 2
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1 #Up
            13    9  14 1
            14   10  15 1
            15   11  16 1 #Down
            16   12  17 1
            17   14  18 2
            18   14  19 1
            19   15  20 1
            20   18  21 1
            21   19  22 2
            22   20  23 2
            23   20  24 2
            24   20  25 1
            25   21  26 2
            26   21  27 1
            27   27  28 1
            28    7  11 1
            29   22  26 1


entry: C08415
name: --- - Gluconapin
formula: C11H18NO9S2
kcf:
ATOM        23
            1   C1y C    -0.1276   -0.4379
            2   O2x O    -0.8103   -0.8310
            3   S2a S    -0.1379    0.4172
            4   C1y C     0.5552   -0.8345
            5   C1y C    -0.8103   -1.6207
            6   C2c C    -0.1345    1.2034
            7   C1y C     0.5517   -1.6241
            8   O1a O     1.2345   -0.4448
            9   C1y C    -0.1310   -2.0138
            10  C1b C    -1.5000   -2.0241
            11  N2b N     0.5483    1.6035
            12  C1b C    -0.8828    1.6345
            13  O1a O     1.2310   -2.0207
            14  O1a O    -0.1379   -2.8069
            15  O1a O    -2.1828   -1.6379
            16  O2a O     1.2276    2.0069
            17  C1b C    -1.6345    1.2103
            18  S4a S     1.9655    1.4483
            19  C2b C    -2.3828    1.6414
            20  O3c O     2.6034    2.1724
            21  O3c O     1.3103    0.7655
            22  O0  O     2.7414    0.9655 #-
            23  C2a C    -3.1000    1.2276
BOND        23
            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 2
            11    6  12 1
            12    7  13 1 #Up
            13    9  14 1 #Down
            14   10  15 1
            15   11  16 1
            16   12  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 2
            20   18  21 2
            21   18  22 1
            22   19  23 2
            23    7   9 1


entry: C08416
name: --- - Gluconapoleiferin
formula: C12H20NO10S2
kcf:
ATOM        25
            1   C1y C     0.0931   -0.5103
            2   S2a S     0.0828    0.3345
            3   O2x O    -0.5828   -0.9000
            4   C1y C     0.7690   -0.9034
            5   C2c C     0.0862    1.1138
            6   C1y C    -0.5828   -1.6828
            7   C1y C     0.7655   -1.6862
            8   O1a O     1.4414   -0.5172
            9   C1b C    -0.6552    1.5414
            10  N2b N     0.7621    1.5103
            11  C1y C     0.0897   -2.0724
            12  C1b C    -1.2621   -2.0828
            13  O1a O     1.4379   -2.0793
            14  C1c C    -1.3966    1.1207
            15  O2a O     1.4345    1.9069
            16  O1a O     0.0828   -2.8552
            17  O1a O    -1.9414   -1.7000
            18  C1b C    -2.1379    1.5483
            19  O1a O    -1.3931    0.2621
            20  S4a S     2.1655    1.3586
            21  C2b C    -2.8828    1.1207
            22  O3c O     2.7966    2.0724
            23  O3c O     1.5172    0.6793
            24  O0  O     2.9310    0.8793 #-
            25  C2a C    -3.6241    1.5517
BOND        25
            1     1   2 1 #Up
            2     1   3 1
            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 2
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1 #Up
            13    9  14 1
            14   10  15 1
            15   11  16 1 #Down
            16   12  17 1
            17   14  18 1
            18   14  19 1 #Up
            19   15  20 1
            20   18  21 1
            21   20  22 2
            22   20  23 2
            23   20  24 1
            24   21  25 2
            25    7  11 1


entry: C08417
name: --- - Gluconasturtiin
formula: C15H20NO9S2
kcf:
ATOM        27
            1   C1y C     0.3621   -0.7828
            2   S2a S     0.3517    0.0586
            3   O2x O    -0.3172   -1.1759
            4   C1y C     1.0345   -1.1793
            5   C2c C     0.3586    0.8414
            6   C1y C    -0.3172   -1.9552
            7   C1y C     1.0310   -1.9586
            8   O1a O     1.7103   -0.7897
            9   C1b C    -0.3862    1.2690
            10  N2b N     1.0276    1.2379
            11  C1y C     0.3586   -2.3483
            12  C1b C    -0.9897   -2.3586
            13  O1a O     1.7069   -2.3552
            14  C1b C    -1.1276    0.8483
            15  O2a O     1.7035    1.6276
            16  O1a O     0.3517   -3.1310
            17  O1a O    -1.6759   -1.9759
            18  C8y C    -1.8690    1.2793
            19  S4a S     2.4345    1.0793
            20  C8x C    -2.6103    0.8517
            21  C8x C    -1.8690    2.1379
            22  O3c O     3.0690    1.7966
            23  O3c O     1.7862    0.4034
            24  O0  O     3.1966    0.6000 #-
            25  C8x C    -3.3552    1.2793
            26  C8x C    -2.6138    2.5655
            27  C8x C    -3.3552    2.1345
BOND        28
            1     1   2 1 #Up
            2     1   3 1
            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 2
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1 #Up
            13    9  14 1
            14   10  15 1
            15   11  16 1 #Down
            16   12  17 1
            17   14  18 1
            18   15  19 1
            19   18  20 2
            20   18  21 1
            21   19  22 2
            22   19  23 2
            23   19  24 1
            24   20  25 1
            25   21  26 2
            26   25  27 2
            27    7  11 1
            28   26  27 1


entry: C08418
name: --- - Glucoputranjivin
formula: C10H18NO9S2
kcf:
ATOM        22
            1   C1y C    -0.3345   -0.4172
            2   O2x O    -1.0207   -0.8138
            3   C1y C     0.3414   -0.8172
            4   S2a S    -0.3448    0.4310
            5   C1y C    -1.0207   -1.5931
            6   C1y C     0.3379   -1.5966
            7   O1a O     1.0207   -0.4241
            8   C2c C    -0.3379    1.2138
            9   C1y C    -0.3379   -1.9897
            10  C1b C    -1.6965   -2.0000
            11  O1a O     1.0172   -1.9966
            12  N2b N     0.3345    1.6138
            13  C1c C    -1.0828    1.6414
            14  O1a O    -0.3448   -2.7759
            15  O1a O    -2.3828   -1.6103
            16  O2a O     1.0138    2.0103
            17  C1a C    -1.8310    1.2172
            18  C1a C    -1.0793    2.5103
            19  S4a S     1.7517    1.4586
            20  O3c O     2.3862    2.1759
            21  O3c O     1.0966    0.7793
            22  O0  O     2.5138    0.9793 #-
BOND        22
            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 1
            17   13  18 1
            18   16  19 1
            19   19  20 2
            20   19  21 2
            21   19  22 1
            22    6   9 1


entry: C08419
formula: C12H22NO10S3
name:
--- 
- Glucoraphanin
- beta-D-Glucopyranose, 1-thio-, 1-(5-(methylsulfinyl)-N-(sulfooxy)pentanimidate)

kcf:
ATOM        26
            1   C1y C     0.3483   -0.6345
            2   O2x O    -0.3345   -1.0276
            3   S2a S     0.3379    0.2069
            4   C1y C     1.0207   -1.0310
            5   C1y C    -0.3345   -1.8035
            6   C2c C     0.3448    0.9897
            7   C1y C     1.0172   -1.8138
            8   O1a O     1.6931   -0.6414
            9   C1y C     0.3448   -2.1966
            10  C1b C    -1.0069   -2.2069
            11  C1b C    -0.3966    1.4138
            12  N2b N     1.0138    1.3828
            13  O1a O     1.6897   -2.2034
            14  O1a O     0.3379   -2.9828
            15  O1a O    -1.6897   -1.8276
            16  C1b C    -1.1448    0.9931
            17  O2a O     1.6862    1.7793
            18  C1b C    -1.8862    1.4241
            19  S4a S     2.4207    1.2310
            20  C1b C    -2.6276    0.9931
            21  O3c O     3.0517    1.9448
            22  O3c O     1.7724    0.5517
            23  O0  O     3.1793    0.7483 #-
            24  S4a S    -3.3690    1.4276
            25  C1a C    -4.1103    1.0000
            26  O3c O    -3.3655    2.2862
BOND        26
            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 1
            16   12  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 2
            21   19  22 2
            22   19  23 1
            23   20  24 1
            24   24  25 1
            25   24  26 2
            26    7   9 1


entry: C08420
name: --- - Glucoraphenin
formula: C12H20NO10S3
kcf:
ATOM        26
            1   C1y C     0.3483   -0.6345
            2   O2x O    -0.3345   -1.0276
            3   S2a S     0.3379    0.2069
            4   C1y C     1.0207   -1.0310
            5   C1y C    -0.3345   -1.8035
            6   C2c C     0.3448    0.9897
            7   C1y C     1.0172   -1.8138
            8   O1a O     1.6931   -0.6414
            9   C1y C     0.3448   -2.1966
            10  C1b C    -1.0069   -2.2069
            11  C1b C    -0.3966    1.4138
            12  N2b N     1.0138    1.3828
            13  O1a O     1.6897   -2.2034
            14  O1a O     0.3379   -2.9828
            15  O1a O    -1.6897   -1.8276
            16  C1b C    -1.1448    0.9931
            17  O2a O     1.6862    1.7793
            18  C2b C    -1.8862    1.4241
            19  S4a S     2.4207    1.2310
            20  C2b C    -2.6276    0.9931
            21  O3c O     3.0517    1.9448
            22  O3c O     1.7724    0.5517
            23  O0  O     3.1793    0.7483 #-
            24  S4a S    -3.3690    1.4276
            25  C1a C    -4.1103    1.0000
            26  O3c O    -3.3655    2.2862
BOND        26
            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 1
            16   12  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 2
            20   19  21 2
            21   19  22 2
            22   19  23 1
            23   20  24 1
            24   24  25 1
            25   24  26 2
            26    7   9 1


entry: C08422
name: --- - 4-Hydroxyglucobrassicin
formula: C16H19N2O10S2
kcf:
ATOM        30
            1   C8y C    -1.2759    1.8690
            2   C8y C    -0.4724    1.5931
            3   C8y C    -1.2586    2.7241
            4   C8y C    -2.0172    1.4586
            5   C1b C    -0.4724    0.7448
            6   C8x C     0.0448    2.2759
            7   N4x N    -0.4483    2.9759
            8   C8x C    -1.9931    3.1586
            9   C8x C    -2.7483    1.8931
            10  O1a O    -2.0241    0.5966
            11  C2c C     0.2621    0.3207
            12  C8x C    -2.7379    2.7448
            13  S2a S     0.2586   -0.4517
            14  N2b N     0.9345    0.7138
            15  C1y C     0.2724   -1.2931
            16  O2a O     1.6069    1.1103
            17  O2x O    -0.4034   -1.6828
            18  C1y C     0.9414   -1.6862
            19  S4a S     2.3345    0.5621
            20  C1y C    -0.4034   -2.4552
            21  C1y C     0.9414   -2.4586
            22  O1a O     1.6138   -1.3000
            23  O3c O     2.9621    1.2724
            24  O3c O     1.6897   -0.1103
            25  O0  O     3.0897    0.0862 #-
            26  C1y C     0.2655   -2.8483
            27  C1b C    -1.0759   -2.8586
            28  O1a O     1.6103   -2.8552
            29  O1a O     0.2586   -3.6241
            30  O1a O    -1.7552   -2.4759
BOND        32
            1     1   2 1
            2     1   3 2
            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     4  10 1
            10    5  11 1
            11    8  12 2
            12   11  13 1
            13   11  14 2
            14   15  13 1 #Up
            15   14  16 1
            16   15  17 1
            17   15  18 1
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21   18  22 1 #Down
            22   19  23 2
            23   19  24 2
            24   19  25 1
            25   20  26 1
            26   20  27 1 #Up
            27   21  28 1 #Up
            28   26  29 1 #Down
            29   27  30 1
            30    6   7 1
            31    9  12 1
            32   21  26 1


entry: C08423
name: --- - 4-Methoxyglucobrassicin
formula: C17H21N2O10S2
kcf:
ATOM        31
            1   C8y C    -1.1828    1.8724
            2   C8y C    -0.3793    1.5966
            3   C8y C    -1.1690    2.7276
            4   C8y C    -1.9276    1.4586
            5   C1b C    -0.3724    0.7414
            6   C8x C     0.1345    2.2793
            7   N4x N    -0.3552    2.9759
            8   C8x C    -1.9000    3.1621
            9   C8x C    -2.6586    1.8966
            10  O2a O    -1.9345    0.6000
            11  C2c C     0.3552    0.3103
            12  C8x C    -2.6483    2.7483
            13  C1a C    -2.6793    0.1793
            14  S2a S     0.3483   -0.4621
            15  N2b N     1.0207    0.7034
            16  C1y C     0.3586   -1.3035
            17  O2a O     1.6931    1.1000
            18  O2x O    -0.3172   -1.6931
            19  C1y C     1.0345   -1.6965
            20  S4a S     2.4207    0.5517
            21  C1y C    -0.3172   -2.4655
            22  C1y C     1.0241   -2.4690
            23  O1a O     1.7000   -1.3103
            24  O3c O     3.0517    1.2621
            25  O3c O     1.7759   -0.1207
            26  O0  O     3.1793    0.0759 #-
            27  C1y C     0.3552   -2.8586
            28  C1b C    -0.9897   -2.8690
            29  O1a O     1.6965   -2.8655
            30  O1a O     0.3483   -3.6345
            31  O1a O    -1.6655   -2.4897
BOND        33
            1     1   2 1
            2     1   3 2
            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     4  10 1
            10    5  11 1
            11    8  12 2
            12   10  13 1
            13   11  14 1
            14   11  15 2
            15   16  14 1 #Up
            16   15  17 1
            17   16  18 1
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21   19  22 1
            22   19  23 1 #Down
            23   20  24 2
            24   20  25 2
            25   20  26 1
            26   21  27 1
            27   21  28 1 #Up
            28   22  29 1 #Up
            29   27  30 1 #Down
            30   28  31 1
            31    6   7 1
            32    9  12 1
            33   22  27 1


entry: C08424
name: --- - Neoglucobrassicin - 1-Methoxy-3-indolylmethylglucosinolate
formula: C17H21N2O10S2
kcf:
ATOM        31
            1   C8y C    -1.3379    1.6414
            2   C8y C    -1.3207    2.4897
            3   C8y C    -0.5310    1.3621
            4   C8x C    -2.0793    1.2241
            5   N4y N    -0.5103    2.7414
            6   C8x C    -2.0552    2.9310
            7   C8x C    -0.0138    2.0448
            8   C1b C    -0.5276    0.5069
            9   C8x C    -2.8103    1.6621
            10  O2a O    -0.5103    3.5931
            11  C8x C    -2.7966    2.5138
            12  C2c C     0.2069    0.0759
            13  C1a C     0.2345    4.0241
            14  S2a S     0.2000   -0.7000
            15  N2b N     0.8759    0.4690
            16  C1y C     0.2138   -1.5414
            17  O2a O     1.5448    0.8621
            18  O2x O    -0.4621   -1.9276
            19  C1y C     0.8828   -1.9310
            20  S4a S     2.2724    0.3172
            21  C1y C    -0.4621   -2.7069
            22  C1y C     0.8793   -2.7103
            23  O1a O     1.5517   -1.5483
            24  O3c O     2.9000    1.0276
            25  O3c O     1.6276   -0.3586
            26  O0  O     3.0310   -0.1586 #-
            27  C1y C     0.2069   -3.0931
            28  C1b C    -1.1379   -3.1034
            29  O1a O     1.5483   -3.1000
            30  O1a O     0.2000   -3.8759
            31  O1a O    -1.8172   -2.7241
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     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11    8  12 1
            12   10  13 1
            13   12  14 1
            14   12  15 2
            15   16  14 1 #Up
            16   15  17 1
            17   16  18 1
            18   16  19 1
            19   17  20 1
            20   18  21 1
            21   19  22 1
            22   19  23 1 #Down
            23   20  24 2
            24   20  25 2
            25   20  26 1
            26   21  27 1
            27   21  28 1 #Up
            28   22  29 1 #Up
            29   27  30 1 #Down
            30   28  31 1
            31    5   7 1
            32    9  11 1
            33   22  27 1


entry: C08425
name: --- - Progoitrin
formula: C11H18NO10S2
kcf:
ATOM        24
            1   C1y C    -0.0586   -0.4483
            2   S2a S    -0.0690    0.4034
            3   O2x O    -0.7414   -0.8414
            4   C1y C     0.6207   -0.8448
            5   C2c C    -0.0621    1.1862
            6   C1y C    -0.7414   -1.6241
            7   C1y C     0.6172   -1.6276
            8   O1a O     1.2966   -0.4552
            9   C1b C    -0.8069    1.6138
            10  N2b N     0.6138    1.5862
            11  C1y C    -0.0621   -2.0207
            12  C1b C    -1.4207   -2.0310
            13  O1a O     1.2931   -2.0276
            14  C1c C    -1.5517    1.1897
            15  O2a O     1.2897    1.9793
            16  O1a O    -0.0690   -2.8034
            17  O1a O    -2.1034   -1.6448
            18  C2b C    -2.3034    1.6207
            19  O1a O    -1.5483    0.3276
            20  S4a S     2.0276    1.4276
            21  C2a C    -3.0483    1.1897
            22  O3c O     2.6621    2.1483
            23  O3c O     1.3759    0.7483
            24  O0  O     2.7931    0.9483 #-
BOND        24
            1     1   2 1 #Up
            2     1   3 1
            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 2
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1 #Up
            13    9  14 1
            14   10  15 1
            15   11  16 1 #Down
            16   12  17 1
            17   14  18 1
            18   14  19 1 #Up
            19   15  20 1
            20   18  21 2
            21   20  22 2
            22   20  23 2
            23   20  24 1
            24    7  11 1


entry: C08426
name: --- - Sinalbin
formula: C14H18NO10S2
kcf:
ATOM        27
            1   C1y C     0.2793   -0.4483
            2   S2a S     0.2655    0.3966
            3   O2x O    -0.4000   -0.8379
            4   C1y C     0.9552   -0.8414
            5   C2c C     0.2724    1.1759
            6   C1y C    -0.4000   -1.6207
            7   C1y C     0.9517   -1.6241
            8   O1a O     1.6276   -0.4552
            9   C1b C    -0.4690    1.6000
            10  N2b N     0.9483    1.5724
            11  C1y C     0.2724   -2.0138
            12  C1b C    -1.0759   -2.0241
            13  O1a O     1.6241   -2.0207
            14  C8y C    -1.2103    1.1793
            15  O2a O     1.6207    1.9690
            16  O1a O     0.2655   -2.7931
            17  O1a O    -1.7586   -1.6379
            18  C8x C    -1.2069    0.3207
            19  C8x C    -1.9552    1.6035
            20  S4a S     2.3552    1.4172
            21  C8x C    -1.9483   -0.1103
            22  C8x C    -2.6966    1.1724
            23  O3c O     2.9862    2.1345
            24  O3c O     1.7000    0.7414
            25  O0  O     3.1138    0.9379 #-
            26  C8y C    -2.6931    0.3138
            27  O1a O    -3.4310   -0.1138
BOND        28
            1     1   2 1 #Up
            2     1   3 1
            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 2
            10    6  11 1
            11    6  12 1 #Up
            12    7  13 1 #Up
            13    9  14 1
            14   10  15 1
            15   11  16 1 #Down
            16   12  17 1
            17   14  18 1
            18   14  19 2
            19   15  20 1
            20   18  21 2
            21   19  22 1
            22   20  23 2
            23   20  24 2
            24   20  25 1
            25   21  26 1
            26   26  27 1
            27    7  11 1
            28   22  26 2


entry: C08427
name: --- - Sinigrin
formula: C10H16NO9S2
kcf:
ATOM        22
            1   C1y C    -0.2655   -0.3828
            2   O2x O    -0.9552   -0.7759
            3   C1y C     0.4138   -0.7793
            4   S2a S    -0.2793    0.4759
            5   C1y C    -0.9552   -1.5655
            6   C1y C     0.4103   -1.5690
            7   O1a O     1.0931   -0.3897
            8   C2c C    -0.2690    1.2586
            9   C1y C    -0.2690   -1.9621
            10  C1b C    -1.6379   -1.9724
            11  O1a O     1.0897   -1.9690
            12  N2b N     0.4069    1.6621
            13  C1b C    -1.0241    1.6897
            14  O1a O    -0.2793   -2.7517
            15  O1a O    -2.3241   -1.5828
            16  O2a O     1.0862    2.0621
            17  C2b C    -1.7724    1.2655
            18  S4a S     1.8276    1.5035
            19  C2a C    -2.5241    1.7035
            20  O3c O     2.4690    2.2276
            21  O3c O     1.1690    0.8207
            22  O0  O     2.5966    1.0207 #-
BOND        22
            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 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   18  21 2
            21   18  22 1
            22    6   9 1


entry: C08428
name: --- - (N-Sulfoindol-3-yl)methylglucosinolate
formula: C16H18N2O12S3
kcf:
ATOM        33
            1   C8y C    -1.2414    1.3276
            2   C8y C    -1.2276    2.1828
            3   C8y C    -0.4345    1.0517
            4   C8x C    -1.9862    0.9138
            5   N4y N    -0.4138    2.4345
            6   C8x C    -1.9586    2.6172
            7   C8x C     0.0759    1.7345
            8   C1b C    -0.4345    0.2862
            9   C8x C    -2.7172    1.3517
            10  S4a S    -0.4138    3.2862
            11  C8x C    -2.7034    2.2034
            12  C2c C     0.2310   -0.1034
            13  O3c O    -0.4172    4.1414
            14  O3c O    -1.2724    3.2897
            15  O0  O     0.4414    3.2862 #-
            16  S2a S     0.2241   -0.8759
            17  N2b N     0.9000    0.2931
            18  C1y C     0.2345   -1.7172
            19  O2a O     1.5690    0.6862
            20  O2x O    -0.4414   -2.1069
            21  C1y C     0.9069   -2.1103
            22  S4a S     2.2966    0.1379
            23  C1y C    -0.4414   -2.8828
            24  C1y C     0.9034   -2.8862
            25  O1a O     1.5759   -1.7241
            26  O3c O     2.9241    0.8483
            27  O3c O     1.6483   -0.5345
            28  O0  O     3.0552   -0.3379 #-
            29  C1y C     0.2310   -3.2759
            30  C1b C    -1.1138   -3.2862
            31  O1a O     1.5724   -3.2828
            32  O1a O     0.2241   -4.0517
            33  O1a O    -1.7931   -2.9000
BOND        35
            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 1
            10    6  11 2
            11    8  12 1
            12   10  13 2
            13   10  14 2
            14   10  15 1
            15   12  16 1
            16   12  17 2
            17   18  16 1 #Up
            18   17  19 1
            19   18  20 1
            20   18  21 1
            21   19  22 1
            22   20  23 1
            23   21  24 1
            24   21  25 1 #Down
            25   22  26 2
            26   22  27 2
            27   22  28 1
            28   23  29 1
            29   23  30 1 #Up
            30   24  31 1 #Up
            31   29  32 1 #Down
            32   30  33 1
            33    5   7 1
            34    9  11 1
            35   24  29 1


entry: C08429
name: --- - Clitidine 5'-phosphate
formula: C11H15N2O9P
kcf:
ATOM        23
            1   C1y C     0.1793   -0.1207
            2   N4y N     0.8897    0.2931
            3   O2x O    -0.4931    0.3655
            4   C1y C    -0.0828   -0.9103
            5   C8x C     1.6069   -0.1172
            6   C8x C     0.8931    1.1207
            7   C1y C    -1.1690   -0.1207
            8   C1y C    -0.9103   -0.9103
            9   O1a O     0.5034   -1.4966
            10  C8y C     2.3241    0.2931
            11  C8x C     1.6103    1.5379
            12  C1b C    -1.8828    0.2862
            13  O1a O    -1.5069   -1.4966
            14  C8y C     2.3241    1.1207
            15  C6a C     3.0414   -0.1172
            16  O2b O    -2.6000   -0.1276
            17  N2a N     3.0414    1.5448
            18  O6a O     3.7586    0.2931
            19  O6a O     3.0379   -0.9483
            20  P1b P    -3.4310   -0.1207
            21  O1c O    -4.2586   -0.1172
            22  O1c O    -3.4345   -0.9517
            23  O3b O    -3.4345    0.7069
BOND        24
            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 2
            10    6  11 2
            11    7  12 1 #Up
            12    8  13 1 #Down
            13   10  14 1
            14   10  15 1
            15   12  16 1
            16   14  17 2
            17   15  18 1
            18   15  19 2
            19   16  20 1
            20   20  21 1
            21   20  22 1
            22   20  23 2
            23    7   8 1
            24   11  14 1


entry: C08430
name: --- - Convicine
formula: C10H15N3O8
kcf:
ATOM        21
            1   C8y C     1.2241    0.7586
            2   O2a O     0.5379    1.1552
            3   C8y C     1.2207   -0.0345
            4   C8y C     1.9103    1.1552
            5   C1y C    -0.6000    0.1759
            6   N4x N     1.9035   -0.4345
            7   N1a N     0.5345   -0.4276
            8   N4x N     2.6000    0.7552
            9   O5x O     1.9138    1.9448
            10  O2x O    -1.2931    0.5759
            11  C1y C    -0.6034   -0.6207
            12  C8y C     2.5966   -0.0414
            13  C1y C    -1.9828    0.1828
            14  C1y C    -1.3000   -1.0172
            15  O1a O     0.0793   -1.0207
            16  O5x O     3.2793   -0.4379
            17  C1y C    -1.9862   -0.6103
            18  C1b C    -2.6759    0.5793
            19  O1a O    -1.3069   -1.8172
            20  O1a O    -2.6793   -1.0103
            21  O1a O    -3.3724    0.1897
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     5   2 1 #Up
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12   10  13 1
            13   11  14 1
            14   11  15 1 #Down
            15   12  16 2
            16   13  17 1
            17   13  18 1 #Up
            18   14  19 1 #Up
            19   17  20 1 #Down
            20   18  21 1
            21    8  12 1
            22   14  17 1


entry: C08431
name: --- - Cordycepin
formula: C10H13N5O3
kcf:
ATOM        18
            1   N4y N     0.0517    0.4379
            2   C8y C     0.7448   -0.0138
            3   C1y C    -0.6655    0.0207
            4   C8x C     0.2724    1.2345
            5   C8y C     1.3862    0.5000
            6   N5x N     0.8655   -0.8241
            7   O2x O    -1.3379    0.5103
            8   C1y C    -0.9241   -0.7690
            9   N5x N     1.0966    1.2724
            10  C8y C     2.1517    0.2000
            11  C8x C     1.6310   -1.1207
            12  C1y C    -2.0103    0.0207
            13  C1x C    -1.7552   -0.7690
            14  O1a O    -0.3379   -1.3517
            15  N5x N     2.2724   -0.6103
            16  N1a N     2.7345    0.7966
            17  C1b C    -2.7276    0.4414
            18  O1a O    -3.4448    0.0241
BOND        20
            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    8  14 1 #Down
            14   10  15 2
            15   10  16 1
            16   12  17 1 #Up
            17   17  18 1
            18    5   9 1
            19   11  15 1
            20   12  13 1


entry: C08432
name: --- - Crotonoside - Isoguanosine
formula: C10H13N5O5
kcf:
ATOM        20
            1   C8y C     0.7690    0.1483
            2   N4y N     0.0759    0.6000
            3   C8y C     1.4103    0.6621
            4   N4x N     0.8931   -0.6621
            5   C1y C    -0.6379    0.1862
            6   C8x C     0.2966    1.3966
            7   N5x N     1.1207    1.4345
            8   C8y C     2.1759    0.3655
            9   C8y C     1.6552   -0.9586
            10  O2x O    -1.3138    0.6724
            11  C1y C    -0.9000   -0.6034
            12  N5x N     2.3000   -0.4448
            13  N1a N     2.7621    0.9586
            14  O5x O     1.8690   -1.7552
            15  C1y C    -1.9862    0.1862
            16  C1y C    -1.7276   -0.6034
            17  O1a O    -0.3138   -1.1897
            18  C1b C    -2.7034    0.6034
            19  O1a O    -2.3207   -1.1897
            20  O1a O    -3.4207    0.1897
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     5   2 1 #Up
            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    8  12 2
            12    8  13 1
            13    9  14 2
            14   10  15 1
            15   11  16 1
            16   11  17 1 #Down
            17   15  18 1 #Up
            18   16  19 1 #Down
            19   18  20 1
            20    6   7 2
            21    9  12 1
            22   15  16 1


entry: C08433
name: --- - Amataine
formula: C43H48N4O6
kcf:
ATOM        53
            1   C1y C    16.6633  -10.7611
            2   N1y N    16.5289   -9.9644
            3   C1x C    15.7307   -9.8501
            4   C1x C    15.3741  -10.5761
            5   C1x C    17.9095   -9.8118
            6   C1x C    17.2097   -9.4985
            7   C1y C    17.9960  -10.5901
            8   C1z C    17.3821  -11.0459
            9   C1x C    17.6243  -11.7737
            10  C1x C    18.3888  -11.7653
            11  O2x O    18.6196  -11.0326
            12  C1z C    15.9617  -11.1205
            13  C8x C    13.2357  -11.1314
            14  C8x C    13.2480  -11.9105
            15  C8y C    13.9202  -12.2875
            16  C8x C    13.8957  -10.7376
            17  C8y C    14.5637  -11.1147
            18  O2a O    13.9247  -13.0892
            19  C8y C    14.5638  -11.9110
            20  N1y N    15.2342  -12.3369
            21  C1a C    13.2305  -13.4886
            22  C1z C    15.9458  -13.5584
            23  C1x C    16.6417  -13.1501
            24  C1x C    15.2454  -13.1580
            25  C2y C    16.6429  -16.3946
            26  C1z C    15.9340  -16.0105
            27  C8y C    15.2731  -17.2297
            28  C8y C    15.9821  -17.6138
            29  N1x N    16.6727  -17.1946
            30  C8x C    14.5806  -17.6188
            31  C8x C    14.5643  -18.4259
            32  C8x C    15.2457  -18.8435
            33  C8x C    15.9391  -18.4540
            34  C1y C    15.9246  -15.2000
            35  N1y N    15.1573  -14.9516
            36  C1x C    14.6868  -15.6069
            37  C1x C    15.1638  -16.2544
            38  C1y C    15.1379  -14.0184
            39  C1y C    16.6149  -13.9505
            40  C1z C    16.6095  -14.7621
            41  C2y C    17.3154  -15.9539
            42  C1x C    17.2796  -15.1419
            43  C1x C    17.3534  -14.9281
            44  O2x O    17.2901  -13.6963
            45  C1x C    17.7123  -14.2450
            46  C7a C    18.0264  -16.3267
            47  O7a O    18.7037  -15.8933
            48  O7a O    18.0627  -17.1424
            49  C1z C    15.9375  -11.9456
            50  C1y C    16.6240  -12.3660
            51  C1x C    17.3718  -11.9797
            52  O2x O    15.9292  -12.7501
            53  C1a C    19.3917  -16.2917
BOND        66
            1    12   4 1 #Up
            2    12   1 1
            3     6   2 1
            4    27  28 2
            5    28  29 1
            6    29  25 1
            7    26  27 1
            8     2   3 1
            9     3   4 1
            10   27  30 1
            11   30  31 2
            12   31  32 1
            13   32  33 2
            14   33  28 1
            15   13  14 1
            16   14  15 2
            17   17  16 1
            18   16  13 2
            19   26  34 1
            20   34  35 1
            21   35  36 1
            22   36  37 1
            23   26  37 1 #Up
            24    1   2 1
            25   15  18 1
            26   39  40 1
            27    1   8 1
            28   17  19 2
            29   19  15 1
            30   40  34 1
            31   25  41 2
            32   41  42 1
            33   42  40 1
            34    7   5 1
            35   40  43 1 #Down
            36   19  20 1
            37   39  44 1
            38   20  49 1
            39   45  43 1
            40   44  45 1
            41   12  17 1
            42   41  46 1
            43    7   8 1
            44   46  47 1
            45   18  21 1
            46   46  48 2
            47   38  35 1
            48   38  22 1
            49   22  39 1
            50    8   9 1 #Down
            51    9  10 1
            52   10  11 1
            53   22  23 1 #Up
            54   23  50 1
            55   20  24 1
            56   12  49 1
            57   49  50 1
            58   50  51 1
            59   51   8 1
            60   22  24 1 #Down
            61   25  26 1
            62   11   7 1
            63   49  52 1 #Up
            64   52  38 1
            65    5   6 1
            66   47  53 1


entry: C08434
name: --- - 6-Methylaminopurine - N6-Methyladenine
formula: C6H7N5
kcf:
ATOM        11
            1   C8y C     0.2000    0.0759
            2   C8y C     0.1931   -0.7483
            3   C8y C    -0.5138    0.4931
            4   N5x N     0.9862    0.3207
            5   N4x N     0.9724   -1.0138
            6   N5x N    -0.5241   -1.1621
            7   N5x N    -1.2310    0.0862
            8   N1b N    -0.5138    1.3172
            9   C8x C     1.4655   -0.3517
            10  C8x C    -1.2379   -0.7414
            11  C1a C     0.2034    1.7276
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     3   8 1
            8     4   9 2
            9     6  10 2
            10    8  11 1
            11    5   9 1
            12    7  10 1


entry: C08435
name: --- - Triacanthine
formula: C10H15N5
kcf:
ATOM        15
            1   C8y C     0.1897    0.3586
            2   C8y C     0.1966    1.1828
            3   N4y N    -0.5276   -0.0552
            4   N4x N     0.9724    0.0931
            5   C8y C    -0.5172    1.6000
            6   N5x N     0.9828    1.4276
            7   C8x C    -1.2414    0.3655
            8   C1b C    -0.5241   -0.8862
            9   C8x C     1.4621    0.7552
            10  N5x N    -1.2345    1.1931
            11  N1a N    -0.5172    2.4241
            12  C2b C     0.1897   -1.2897
            13  C2c C     0.1897   -2.1138
            14  C1a C     0.9069   -2.5276
            15  C1a C    -0.5310   -2.5276
BOND        16
            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 1
            9     5  10 2
            10    5  11 1
            11    8  12 1
            12   12  13 2
            13   13  14 1
            14   13  15 1
            15    6   9 2
            16    7  10 1


entry: C08437
name: --- - Vicine
formula: C10H16N4O7
kcf:
ATOM        21
            1   C8y C     1.2241    0.7586
            2   O2a O     0.5379    1.1552
            3   C8y C     1.2207   -0.0345
            4   C8y C     1.9103    1.1552
            5   C1y C    -0.6034    0.1759
            6   N5x N     1.9069   -0.4345
            7   N1a N     0.5310   -0.4276
            8   N4x N     2.5966    0.7552
            9   O5x O     1.9138    1.9448
            10  O2x O    -1.2931    0.5759
            11  C1y C    -0.6069   -0.6207
            12  C8y C     2.5931   -0.0414
            13  C1y C    -1.9828    0.1828
            14  C1y C    -1.3000   -1.0172
            15  O1a O     0.0793   -1.0207
            16  N1a N     3.2793   -0.4379
            17  C1y C    -1.9862   -0.6103
            18  C1b C    -2.6759    0.5793
            19  O1a O    -1.3069   -1.8172
            20  O1a O    -2.6793   -1.0103
            21  O1a O    -3.3690    0.1897
BOND        22
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     5   2 1 #Up
            5     3   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12   10  13 1
            13   11  14 1
            14   11  15 1 #Down
            15   12  16 1
            16   13  17 1
            17   13  18 1 #Up
            18   14  19 1 #Up
            19   17  20 1 #Down
            20   18  21 1
            21    8  12 1
            22   14  17 1


entry: C08438
name: --- - alpha-Amanitin
formula: C39H54N10O14S
kcf:
ATOM        64
            1   C8y C    -0.1103    0.5207
            2   C8y C     0.6448    0.1586
            3   C8y C    -0.6828   -0.0828
            4   C1x C     0.6241    0.8552
            5   C8y C     0.5276   -0.6621
            6   C8x C     1.4103    0.4724
            7   N4x N    -0.2862   -0.8138
            8   S2x S    -1.5138   -0.0828
            9   C1y C     0.6241    1.6793
            10  C8x C     1.1828   -1.1690
            11  C8x C     2.0690   -0.0379
            12  C1x C    -1.1069   -0.8000
            13  O3c O    -2.3448   -0.0828
            14  N1x N    -0.0931    2.0897
            15  C5x C     1.3448    2.0966
            16  C8y C     1.9552   -0.8586
            17  C1y C    -0.0931   -1.2103
            18  C5x C    -0.8103    1.6759
            19  N1x N     2.0621    1.6828
            20  O5x O     1.3345    2.9241
            21  O1a O     2.6655   -1.2724
            22  C5x C    -0.8103   -1.6241
            23  N1x N     0.6241   -1.6241
            24  C1y C    -1.5276    2.0862
            25  O5x O    -0.8138    0.8483
            26  C1x C     2.0621    0.8586
            27  N1x N    -1.5276   -2.0379
            28  O5x O    -0.8138   -2.4207
            29  C5x C     1.3448   -2.0379
            30  N1x N    -2.2448    1.6759
            31  C1c C    -1.5276    2.9138
            32  C5x C     2.7793    0.4448
            33  C1y C    -2.2448   -1.6241
            34  C1x C     2.0621   -1.6241
            35  O5x O     1.3345   -2.8655
            36  C5x C    -2.2448    0.8483
            37  C1c C    -0.8103    3.3241
            38  C1a C    -2.2483    3.3241
            39  N1x N     2.7793   -0.3793
            40  O5x O     3.4897    0.8621
            41  C5x C    -2.2345   -0.8138
            42  C1b C    -3.0724   -1.6241
            43  N1x N     2.7793   -2.0379
            44  C1y C    -2.9586    0.4310
            45  O5x O    -1.5276    0.4345
            46  C1b C    -0.0931    2.9138
            47  O1a O    -0.8138    4.1586
            48  C1y C     3.4897   -0.8000
            49  N1y N    -2.9483   -0.4000
            50  O5x O    -1.5172   -1.2310
            51  C5a C    -3.4862   -2.3379
            52  C5x C     3.4897   -1.6241
            53  C1x C    -3.7517    0.6793
            54  O1a O     0.6241    3.3241
            55  C1c C     4.2069   -0.3828
            56  C1x C    -3.7345   -0.6655
            57  N1a N    -4.3103   -2.3379
            58  O5a O    -2.8966   -2.9241
            59  O5x O     4.2069   -2.0379
            60  C1y C    -4.2345   -0.0034
            61  C1b C     4.9241   -0.8000
            62  C1a C     4.2034    0.4448
            63  O1a O    -5.0655    0.0034
            64  C1a C     5.6414   -0.3931
BOND        68
            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    6  11 2
            11    8  12 1 #Up
            12    8  13 2
            13    9  14 1
            14    9  15 1
            15   10  16 2
            16   12  17 1
            17   14  18 1
            18   15  19 1
            19   15  20 2
            20   16  21 1
            21   17  22 1
            22   17  23 1
            23   18  24 1
            24   18  25 2
            25   19  26 1
            26   22  27 1
            27   22  28 2
            28   23  29 1
            29   24  30 1
            30   24  31 1
            31   26  32 1
            32   27  33 1
            33   29  34 1
            34   29  35 2
            35   30  36 1
            36   31  37 1
            37   31  38 1 #Up
            38   32  39 1
            39   32  40 2
            40   33  41 1
            41   33  42 1 #Up
            42   34  43 1
            43   36  44 1
            44   36  45 2
            45   37  46 1
            46   37  47 1 #Up
            47   39  48 1
            48   41  49 1
            49   41  50 2
            50   42  51 1
            51   43  52 1
            52   44  53 1
            53   46  54 1
            54   48  55 1
            55   49  56 1
            56   51  57 1
            57   51  58 2
            58   52  59 2
            59   53  60 1
            60   55  61 1
            61   55  62 1 #Up
            62   60  63 1 #Down
            63   61  64 1
            64    5   7 1
            65   11  16 1
            66   44  49 1
            67   48  52 1
            68   56  60 1


entry: C08439
name: --- - Phalloidin - Phalloidine
formula: C35H48N8O11S
kcf:
ATOM        55
            1   C8y C    -0.6931    0.5276
            2   C8y C     0.0586    0.1655
            3   C8y C    -1.2655   -0.0793
            4   C1x C     0.0414    0.8586
            5   C8y C    -0.0586   -0.6552
            6   C8x C     0.8276    0.4759
            7   N4x N    -0.8690   -0.8103
            8   S2x S    -2.0966   -0.0793
            9   C1y C     0.0414    1.6862
            10  C8x C     0.6000   -1.1655
            11  C8x C     1.4828   -0.0310
            12  C1x C    -2.0966   -0.8690
            13  C5x C     0.7586    2.1000
            14  N1x N    -0.6759    2.0966
            15  C8x C     1.3690   -0.8517
            16  C1y C    -1.3793   -1.4586
            17  N1x N     1.4724    1.6897
            18  O5x O     0.7517    2.9310
            19  C5x C    -1.3931    1.6793
            20  C5x C    -2.1793   -1.4517
            21  N1x N    -0.6931   -1.8586
            22  C1y C     2.1655    1.2966
            23  C1y C    -2.1103    2.0931
            24  O5x O    -1.3966    0.8517
            25  N1y N    -3.5310   -0.3966
            26  O5x O    -2.5793   -2.1414
            27  C5x C    -0.0034   -1.4586
            28  C5x C     2.5586    0.6069
            29  C1b C     2.8517    1.6965
            30  N1x N    -2.8276    1.6759
            31  C1a C    -2.1103    2.9172
            32  C1y C    -3.5414    0.4379
            33  C1x C    -4.3172   -0.6586
            34  C1y C     0.6828   -1.8586
            35  O5x O    -0.0103   -2.2517
            36  N1x N     2.1655   -0.0828
            37  O5x O     3.2448    0.2103
            38  C1d C     3.5414    1.3000
            39  C5x C    -2.8276    0.8517
            40  C1x C    -4.3345    0.6828
            41  C1y C    -4.8172    0.0000
            42  N1x N     1.3690   -1.4586
            43  C1c C     0.6828   -2.6483
            44  C1y C     2.5621   -0.7690
            45  C1b C     4.2276    1.7000
            46  C1a C     3.5379    0.5069
            47  O1a O     4.2276    0.9069
            48  O5x O    -2.1103    0.4379
            49  O1a O    -5.6483    0.0069
            50  C5x C     2.1655   -1.4586
            51  C1a C    -0.0034   -3.0448
            52  O1a O     1.3690   -3.0483
            53  C1a C     3.3310   -0.9724
            54  O1a O     4.9172    1.3069
            55  O5x O     2.5586   -2.1448
BOND        59
            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    6  11 2
            11    8  12 1
            12    9  13 1
            13    9  14 1
            14   10  15 2
            15   12  16 1
            16   13  17 1
            17   13  18 2
            18   14  19 1
            19   16  20 1
            20   16  21 1
            21   17  22 1
            22   19  23 1
            23   19  24 2
            24   20  25 1
            25   20  26 2
            26   21  27 1
            27   22  28 1
            28   22  29 1 #Up
            29   23  30 1
            30   23  31 1 #Up
            31   25  32 1
            32   25  33 1
            33   27  34 1
            34   27  35 2
            35   28  36 1
            36   28  37 2
            37   29  38 1
            38   30  39 1
            39   32  40 1
            40   33  41 1
            41   34  42 1
            42   34  43 1
            43   36  44 1
            44   38  45 1
            45   38  46 1 #Up
            46   38  47 1 #Down
            47   39  48 2
            48   41  49 1 #Up
            49   42  50 1
            50   43  51 1
            51   43  52 1 #Up
            52   44  53 1 #Up
            53   45  54 1
            54   50  55 2
            55    5   7 1
            56   11  15 1
            57   32  39 1
            58   40  41 1
            59   44  50 1


entry: C08440
name: --- - Phaseolotoxin
formula: C14H33N10O7PS
kcf:
ATOM        33
            1   C1c C    -2.6448   -0.1586
            2   N1b N    -2.0310    0.2000
            3   C1b C    -3.2586    0.1966
            4   C6a C    -2.6483   -0.8690
            5   C5a C    -1.4172   -0.1552
            6   C1b C    -3.8724   -0.1621
            7   O6a O    -3.2655   -1.2172
            8   O6a O    -2.0345   -1.2207
            9   C1c C    -0.8069    0.2034
            10  O5a O    -1.4207   -0.8655
            11  C1b C    -4.4862    0.1931
            12  N1b N    -0.1931   -0.1517
            13  C1a C    -0.8103    0.9138
            14  N1b N    -5.1000   -0.1655
            15  C5a C     0.4207    0.2069
            16  C2c C    -5.7172    0.1897
            17  C1c C     1.0379   -0.1483
            18  O5a O     0.4172    0.9172
            19  N1a N    -6.3276   -0.1690
            20  N2a N    -5.7207    0.9000
            21  C1b C     1.6517    0.2103
            22  N1a N     1.0345   -0.8586
            23  C1b C     2.2655   -0.1448
            24  C1b C     2.8793    0.2138
            25  N1b N     3.4897   -0.1414
            26  P1a P     4.1034    0.2172
            27  N1b N     4.7172   -0.1379
            28  N1a N     4.2931    0.9069
            29  N2a N     3.4897    0.5724
            30  S4a S     5.3310    0.2207
            31  O1d O     5.3345   -0.4897
            32  O3c O     5.3345    0.9310
            33  O3c O     5.9483   -0.1345
BOND        32
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            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 1
            11    9  12 1
            12    9  13 1 #Down
            13   11  14 1
            14   12  15 1
            15   14  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   16  20 2
            20   17  21 1
            21   17  22 1 #Down
            22   21  23 1
            23   23  24 1
            24   24  25 1
            25   25  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 2
            32   30  33 2


entry: C08441
name: --- - Tentoxin
formula: C22H30N4O4
kcf:
ATOM        30
            1   C2y C     0.1897    1.1793
            2   N1y N     0.1897    0.3517
            3   C2b C    -0.5241    1.5966
            4   C5x C     0.9069    1.5966
            5   C5x C    -0.5241   -0.0552
            6   C1a C     0.9069   -0.0586
            7   C8y C    -1.2379    1.1793
            8   N1x N     1.6241    1.1828
            9   O5x O     0.9034    2.4241
            10  C1y C    -0.5241   -0.8759
            11  O5x O    -0.5310    0.7759
            12  C8x C    -1.2379    0.3483
            13  C8x C    -1.9552    1.5966
            14  C1x C     1.6241    0.3586
            15  N1x N     0.1897   -1.2931
            16  C1b C    -1.2414   -1.2931
            17  C8x C    -1.9552   -0.0621
            18  C8x C    -2.6724    1.1793
            19  C5x C     2.3414   -0.0517
            20  C5x C     0.9069   -0.8759
            21  C1c C    -1.9586   -0.8759
            22  C8x C    -2.6724    0.3483
            23  N1y N     2.3414   -0.8759
            24  O5x O     3.0552    0.3655
            25  C1y C     1.6241   -1.2931
            26  O5x O     0.1862   -0.4621
            27  C1a C    -2.6759   -1.2897
            28  C1a C    -1.9621   -1.7035
            29  C1a C     3.0552   -1.2897
            30  C1a C     1.6207   -2.1207
BOND        31
            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 1
            8     4   9 2
            9     5  10 1
            10    5  11 2
            11    7  12 2
            12    7  13 1
            13    8  14 1
            14   10  15 1
            15   10  16 1 #Up
            16   12  17 1
            17   13  18 2
            18   14  19 1
            19   15  20 1
            20   16  21 1
            21   17  22 2
            22   19  23 1
            23   19  24 2
            24   20  25 1
            25   20  26 2
            26   21  27 1
            27   21  28 1
            28   23  29 1
            29   25  30 1 #Up
            30   18  22 1
            31   23  25 1


entry: C08442
name: --- - Ustiloxin - Ustiloxin A
formula: C28H43N5O12S
kcf:
ATOM        46
            1   C8y C     0.5621    0.6517
            2   C8y C     0.5655    1.4793
            3   C8x C    -0.1483    0.2414
            4   C1y C     1.2828    0.2448
            5   C8x C    -0.1483    1.8966
            6   S4a S     1.2828    1.8966
            7   C8y C    -0.8655    0.6517
            8   C1y C     1.2828   -0.5793
            9   O1a O     2.0035    0.6586
            10  C8y C    -0.8655    1.4793
            11  C1b C     1.9966    1.4828
            12  O3c O     1.2862    2.7241
            13  O2x O    -1.6897    0.6552
            14  C5x C     0.5655   -0.9966
            15  N1b N     2.0035   -0.9931
            16  O1a O    -1.5828    1.9035
            17  C1c C     2.7138    1.9000
            18  C1z C    -2.1069   -0.0586
            19  N1x N     0.5655   -1.8207
            20  O5x O    -0.1483   -0.5759
            21  C1a C     2.0069   -1.8207
            22  C1b C     3.4310    1.4862
            23  O1a O     2.7172    2.7276
            24  C1y C    -1.6655   -0.7793
            25  C1b C    -2.5138    0.6552
            26  C1a C    -2.9345   -0.0586
            27  C1y C    -0.1483   -2.2345
            28  C1c C     4.1483    1.9035
            29  N1x N    -0.8655   -1.0000
            30  C5a C    -2.3828   -1.1931
            31  C1a C    -3.3379    0.6552
            32  C5x C    -0.8655   -1.8241
            33  C1c C    -0.1448   -3.0621
            34  C6a C     4.8655    1.4897
            35  N1a N     4.1517    2.7310
            36  N1b N    -3.0966   -0.7759
            37  O5a O    -2.3759   -2.0207
            38  O5x O    -1.5828   -2.2379
            39  C1a C     0.5724   -3.4759
            40  C1a C    -0.8621   -3.4793
            41  O6a O     5.5828    1.9069
            42  O6a O     4.8690    0.6621
            43  C1b C    -3.8138   -1.1897
            44  C6a C    -4.5310   -0.7724
            45  O6a O    -5.2483   -1.1828
            46  O6a O    -4.5276    0.0586
BOND        47
            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 1 #Up
            9     5  10 2
            10    6  11 1 #Down
            11    6  12 2
            12    7  13 1
            13    8  14 1
            14    8  15 1 #Down
            15   10  16 1
            16   11  17 1
            17   13  18 1
            18   14  19 1
            19   14  20 2
            20   15  21 1
            21   17  22 1
            22   17  23 1 #Up
            23   18  24 1
            24   18  25 1 #Up
            25   18  26 1 #Down
            26   19  27 1
            27   22  28 1
            28   24  29 1
            29   24  30 1 #Down
            30   25  31 1
            31   27  32 1
            32   27  33 1 #Up
            33   28  34 1
            34   28  35 1 #Down
            35   30  36 1
            36   30  37 2
            37   32  38 2
            38   33  39 1
            39   33  40 1
            40   34  41 1
            41   34  42 2
            42   36  43 1
            43   43  44 1
            44   44  45 1
            45   44  46 2
            46    7  10 1
            47   29  32 1


entry: C08443
name: --- - Victorin C
formula: C31H45Cl3N6O13
kcf:
ATOM        53
            1   C2y C     2.1724    0.5379
            2   C2y C     3.0035    0.5379
            3   O2x O     1.4517    0.1172
            4   C1x C     1.9138    1.3241
            5   C1x C     3.7103    0.1276
            6   C5x C     3.2586    1.3241
            7   C1y C     1.4517   -0.7069
            8   C1y C     2.5862    1.8138
            9   C1y C     3.7103   -0.7034
            10  O5x O     3.9724    1.7414
            11  C1y C     0.7345   -1.1172
            12  C1c C     0.7345   -0.2931
            13  O1a O     2.5793    2.6414
            14  N1x N     3.0000   -1.1138
            15  C6a C     4.4276   -1.1103
            16  N1b N     0.0207   -0.7103
            17  C5x C     0.7345   -1.9448
            18  C1a C     0.7310    0.5345
            19  C1a C     0.0138    0.1172
            20  C5x C     3.0000   -1.9414
            21  O6a O     5.1448   -0.6966
            22  O6a O     4.4241   -1.9414
            23  C5a C    -0.6966   -1.1241
            24  N1x N     1.4517   -2.3552
            25  O5x O     0.0138   -2.3552
            26  C2y C     2.2828   -2.3552
            27  O5x O     3.7103   -2.3552
            28  C1c C    -1.4138   -0.7138
            29  O5a O    -0.7000   -1.9517
            30  C2b C     2.2828   -3.1828
            31  N1b N    -1.4172    0.1138
            32  C1c C    -2.1310   -1.1276
            33  X   Cl    3.0000   -3.5897
            34  C5a C    -2.1345    0.5276
            35  C1b C    -2.8448   -0.7172
            36  O1a O    -2.1345   -1.9552
            37  C1c C    -2.1345    1.3517
            38  O5a O    -2.8517    0.1138
            39  C1b C    -3.5586   -1.1310
            40  C1b C    -1.4172    1.7655
            41  N1b N    -2.8517    1.7655
            42  C1b C    -4.2759   -0.7241
            43  C1c C    -1.4172    2.5897
            44  C5a C    -3.5690    1.3517
            45  N1a N    -4.9931   -1.1345
            46  C1c C    -2.1345    3.0035
            47  C1a C    -0.7000    3.0069
            48  C1c C    -4.2862    1.7655
            49  O5a O    -3.5724    0.5241
            50  X   Cl   -2.1345    3.8276
            51  X   Cl   -2.8517    2.5897
            52  O1a O    -5.0000    1.3517
            53  O1a O    -4.2897    2.5931
BOND        54
            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 1
            8     5   9 1
            9     6  10 2
            10    7  11 1
            11    7  12 1 #Down
            12    8  13 1
            13    9  14 1 #Up
            14    9  15 1
            15   11  16 1 #Up
            16   11  17 1
            17   12  18 1
            18   12  19 1
            19   14  20 1
            20   15  21 1
            21   15  22 2
            22   16  23 1
            23   17  24 1
            24   17  25 2
            25   20  26 1
            26   20  27 2
            27   23  28 1
            28   23  29 2
            29   26  30 2
            30   28  31 1 #Down
            31   28  32 1
            32   30  33 1
            33   31  34 1
            34   32  35 1
            35   32  36 1 #Down
            36   34  37 1
            37   34  38 2
            38   35  39 1
            39   37  40 1
            40   37  41 1 #Up
            41   39  42 1
            42   40  43 1
            43   41  44 1
            44   42  45 1
            45   43  46 1
            46   43  47 1
            47   44  48 1
            48   44  49 2
            49   46  50 1
            50   46  51 1
            51   48  52 1
            52   48  53 1
            53    6   8 1
            54   24  26 1


entry: C08445
name: --- - Dehydrofalcarinone
formula: C17H20O
kcf:
ATOM        18
            1   C3b C     2.0241   -0.1379
            2   C3b C     1.1621   -0.1345
            3   C3b C     2.8862   -0.1414
            4   C1b C     0.3000   -0.1310
            5   C3b C     3.7483   -0.1483
            6   C2b C    -0.4034    0.2759
            7   C5a C     4.6103   -0.1517
            8   C2b C    -1.3172    0.2759
            9   C2b C     5.3172   -0.5586
            10  O5a O     4.6172    0.6897
            11  C1b C    -2.0207   -0.1310
            12  C2a C     6.0207   -0.1517
            13  C1b C    -2.7276    0.2759
            14  C1b C    -3.4310   -0.1310
            15  C1b C    -4.1379    0.2759
            16  C1b C    -4.8448   -0.1310
            17  C2b C    -5.5483    0.2759
            18  C2a C    -6.2552   -0.1310
BOND        17
            1     1   2 3
            2     1   3 1
            3     2   4 1
            4     3   5 3
            5     4   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11    9  12 2
            12   11  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 2


entry: C08446
name: --- - Dehydromatricaria ester - (E)-2-Decene-4,6,8-triynoic acid methyl ester
formula: C11H8O2
kcf:
ATOM        13
            1   C2b C    -1.8345   -0.4172
            2   C2b C    -1.1172   -0.0034
            3   C7a C    -2.5483   -0.0069
            4   C3b C    -0.2931   -0.0034
            5   O7a O    -3.2621   -0.4172
            6   O7a O    -2.5483    0.8172
            7   C3b C     0.5345    0.0000
            8   C1a C    -3.9759   -0.0069
            9   C3b C     1.3586    0.0034
            10  C3b C     2.1828    0.0069
            11  C3b C     3.0069    0.0069
            12  C3b C     3.8345    0.0103
            13  C1a C     4.6586    0.0138
BOND        12
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 3
            7     5   8 1
            8     7   9 1
            9     9  10 3
            10   10  11 1
            11   11  12 3
            12   12  13 1


entry: C08447
name: --- - Dehydrosafynol
formula: C13H10O2
kcf:
ATOM        15
            1   C3b C    -0.9897   -0.0034
            2   C3b C    -1.8138   -0.0034
            3   C3b C    -0.1621   -0.0034
            4   C3b C    -2.6379   -0.0034
            5   C3b C     0.6621   -0.0034
            6   C1c C    -3.4690   -0.0034
            7   C3b C     1.4862   -0.0034
            8   C1b C    -4.1828   -0.4172
            9   O1a O    -3.4724    0.8724
            10  C3b C     2.3103   -0.0034
            11  O1a O    -4.8966   -0.0034
            12  C3b C     3.1379   -0.0034
            13  C2b C     3.9621   -0.0034
            14  C2b C     4.6759   -0.4172
            15  C1a C     5.3897   -0.0034
BOND        14
            1     1   2 1
            2     1   3 3
            3     2   4 3
            4     3   5 1
            5     4   6 1
            6     5   7 3
            7     6   8 1
            8     6   9 1 #Down
            9     7  10 1
            10    8  11 1
            11   10  12 3
            12   12  13 1
            13   13  14 2
            14   14  15 1


entry: C08448
name: --- - Eutypine - 4-Hydroxy-3-(3-methyl-3-butene-1-ynyl)benzaldehyde
formula: C12H10O2
kcf:
ATOM        14
            1   C8y C     0.1517   -0.0310
            2   C8x C     0.1517    0.7966
            3   C8y C     0.8690   -0.4414
            4   C3b C    -0.5621   -0.4414
            5   C8y C     0.8690    1.2069
            6   C8x C     1.5793   -0.0310
            7   O1a O     0.8724   -1.2655
            8   C3b C    -1.2759   -0.8517
            9   C8x C     1.5793    0.7966
            10  C4a C     0.8724    2.0345
            11  C2c C    -1.9931   -1.2655
            12  O4a O     1.5828    2.4448
            13  C1a C    -2.7034   -0.8552
            14  C2a C    -1.9931   -2.0931
BOND        14
            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 3
            8     5   9 2
            9     5  10 1
            10    8  11 1
            11   10  12 2
            12   11  13 1
            13   11  14 2
            14    6   9 1


entry: C08449
name: --- - Falcarindiol
formula: C17H24O2
kcf:
ATOM        19
            1   C3b C     1.1517    0.0414
            2   C1c C     0.2931    0.0379
            3   C3b C     2.0069    0.0448
            4   C2b C    -0.4069   -0.3724
            5   O1a O     0.2483    0.8621
            6   C3b C     2.8621    0.0483
            7   C2b C    -1.3207   -0.3655
            8   C3b C     3.7172    0.0552
            9   C1b C    -2.0241    0.0414
            10  C1c C     4.5759    0.0586
            11  C1b C    -2.7310   -0.3655
            12  C2b C     5.2759   -0.3517
            13  O1a O     4.5655    0.8207
            14  C1b C    -3.4310    0.0414
            15  C2a C     5.9828    0.0586
            16  C1b C    -4.1345   -0.3655
            17  C1b C    -4.8414    0.0414
            18  C1b C    -5.5414   -0.3655
            19  C1a C    -6.2483    0.0414
BOND        18
            1     1   2 1
            2     1   3 3
            3     2   4 1
            4     2   5 1 #Down
            5     3   6 1
            6     4   7 2
            7     6   8 3
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   10  13 1 #Down
            13   11  14 1
            14   12  15 2
            15   14  16 1
            16   16  17 1
            17   17  18 1
            18   18  19 1


entry: C08450
name: --- - Falcarinol
formula: C17H24O
kcf:
ATOM        18
            1   C3b C     1.9621    0.0862
            2   C3b C     1.0759    0.0828
            3   C3b C     2.8414    0.0897
            4   C1b C     0.1931    0.0793
            5   C3b C     3.7276    0.0966
            6   C2b C    -0.4966   -0.3207
            7   C1c C     4.6069    0.1000
            8   C2b C    -1.3103   -0.3172
            9   C2b C     5.2966   -0.3000
            10  O1a O     4.6207    0.9310
            11  C1b C    -2.0035    0.0828
            12  C2a C     5.9897    0.1000
            13  C1b C    -2.6931   -0.3172
            14  C1b C    -3.3828    0.0828
            15  C1b C    -4.0724   -0.3172
            16  C1b C    -4.7621    0.0828
            17  C1b C    -5.4517   -0.3172
            18  C1a C    -6.1448    0.0828
BOND        17
            1     1   2 3
            2     1   3 1
            3     2   4 1
            4     3   5 3
            5     4   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 1
            9     7  10 1 #Down
            10    8  11 1
            11    9  12 2
            12   11  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1


entry: C08451
name: --- - Falcarinone - (Z)-1,9-Heptadecadiene-4,6-diyn-3-one
formula: C17H22O
kcf:
ATOM        18
            1   C3b C     1.9966    0.0862
            2   C3b C     1.1759    0.0862
            3   C3b C     2.8207    0.0828
            4   C1b C     0.3552    0.0897
            5   C3b C     3.6414    0.0793
            6   C2b C    -0.3517   -0.3207
            7   C5a C     4.4586    0.0793
            8   C2b C    -1.2172   -0.3207
            9   C2b C     5.1759   -0.3276
            10  O5a O     4.4862    0.9724
            11  C1b C    -1.9276    0.0897
            12  C2a C     5.8862    0.0793
            13  C1b C    -2.6414   -0.3207
            14  C1b C    -3.3517    0.0897
            15  C1b C    -4.0586   -0.3207
            16  C1b C    -4.7690    0.0897
            17  C1b C    -5.4828   -0.3207
            18  C1a C    -6.1966    0.0897
BOND        17
            1     1   2 3
            2     1   3 1
            3     2   4 1
            4     3   5 3
            5     4   6 1
            6     5   7 1
            7     6   8 2
            8     7   9 1
            9     7  10 2
            10    8  11 1
            11    9  12 2
            12   11  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  18 1


entry: C08452
formula: C12H14O2
name:
--- 
- Ichthyotherol
- 2H-Pyran-3-ol, tetrahydro-2-(1-nonene-3,5,7-triynyl)-, (2S-(2alpha(E),3beta))-

kcf:
ATOM        14
            1   C1y C     1.1793   -0.2069
            2   C1y C     1.1793   -1.0345
            3   O2x O     1.9000    0.2069
            4   C2b C     0.4586    0.2069
            5   C1x C     1.9000   -1.4517
            6   O1a O     0.4586   -1.4517
            7   C1x C     2.6138   -0.2069
            8   C2b C    -0.2586   -0.2069
            9   C1x C     2.6138   -1.0345
            10  C3b C    -0.9724    0.2069
            11  C3b C    -1.6897    0.6241
            12  C3b C    -2.4103    1.0379
            13  C3b C    -3.1276    1.4552
            14  C1a C    -3.8448    1.8655
BOND        14
            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 2
            8     5   9 1
            9     8  10 1
            10   10  11 3
            11   11  12 1
            12   12  13 3
            13   13  14 1
            14    7   9 1


entry: C08453
name: --- - Lachnophyllum ester - 2-Decene-4,6-diynoic acid, methyl ester, (E)-
formula: C11H12O2
kcf:
ATOM        13
            1   C2b C    -1.8138   -0.3828
            2   C2b C    -1.0966    0.0345
            3   C7a C    -2.5276    0.0345
            4   C3b C    -0.2690    0.0310
            5   O7a O    -3.2483   -0.3828
            6   O7a O    -2.5276    0.8655
            7   C3b C     0.5586    0.0310
            8   C1a C    -3.9655    0.0345
            9   C3b C     1.3897    0.0310
            10  C3b C     2.2172    0.0310
            11  C1b C     3.0414    0.0276
            12  C1b C     3.7621   -0.3897
            13  C1a C     4.4793    0.0276
BOND        12
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 3
            7     5   8 1
            8     7   9 1
            9     9  10 3
            10   10  11 1
            11   11  12 1
            12   12  13 1


entry: C08454
name: --- - (E,E,E)-N-(2-Methylpropyl)hexadeca-2,6,8-trien-10-ynamide
formula: C20H31NO
kcf:
ATOM        22
            1   C2b C    -2.4966    0.0172
            2   C2b C    -1.8517    0.3897
            3   C5a C    -3.1448    0.3897
            4   C1b C    -1.2034    0.0172
            5   N1b N    -3.7897    0.0172
            6   O5a O    -3.1448    1.1345
            7   C1b C    -0.5586    0.3897
            8   C1b C    -4.4379    0.3897
            9   C2b C     0.0897    0.0172
            10  C1c C    -5.0793    0.0172
            11  C2b C     0.7310    0.3897
            12  C1a C    -5.7276    0.3897
            13  C1a C    -5.0793   -0.7276
            14  C2b C     1.3793    0.0172
            15  C2b C     2.0276    0.3897
            16  C3b C     2.6724    0.0172
            17  C3b C     3.3207   -0.3586
            18  C1b C     3.9655   -0.7276
            19  C1b C     4.6138   -0.3586
            20  C1b C     5.2586   -0.7276
            21  C1b C     5.9035   -0.3586
            22  C1a C     6.5483   -0.7276
BOND        21
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 1
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 2
            11   10  12 1
            12   10  13 1
            13   11  14 1
            14   14  15 2
            15   15  16 1
            16   16  17 3
            17   17  18 1
            18   18  19 1
            19   19  20 1
            20   20  21 1
            21   21  22 1


entry: C08455
name: --- - Mycosinol
formula: C13H10O3
kcf:
ATOM        16
            1   C1z C    -1.3414    0.4897
            2   C1y C    -2.0586    0.0483
            3   O2x O    -1.1172   -0.2724
            4   C2x C    -0.6793    1.0690
            5   O2x O    -1.5724    1.3517
            6   C2x C    -2.7172    0.6138
            7   O1a O    -2.1345   -0.8207
            8   C2y C    -0.3103   -0.2724
            9   C2x C    -0.0586    0.4897
            10  C2x C    -2.3828    1.3931
            11  C2b C     0.3862   -0.6793
            12  C3b C     1.1897   -0.6793
            13  C3b C     1.9931   -0.6793
            14  C3b C     2.7966   -0.6828
            15  C3b C     3.6034   -0.6828
            16  C1a C     4.4069   -0.6828
BOND        17
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Either
            4     1   5 1
            5     2   6 1
            6     2   7 1 #Either
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    8  11 2
            11   11  12 1
            12   12  13 3
            13   13  14 1
            14   14  15 3
            15   15  16 1
            16    6  10 2
            17    8   9 1


entry: C08456
name: --- - 1-Phenylhepta-1,3,5-triyne - Phenylheptatriyne
formula: C13H8
kcf:
ATOM        13
            1   C8y C     1.4034    0.0000
            2   C3b C     0.5759    0.0000
            3   C8x C     1.8138   -0.7172
            4   C8x C     1.8138    0.7172
            5   C3b C    -0.2517    0.0000
            6   C8x C     2.6414   -0.7172
            7   C8x C     2.6414    0.7172
            8   C3b C    -1.0828    0.0000
            9   C8x C     3.0586    0.0000
            10  C3b C    -1.9103    0.0000
            11  C3b C    -2.7379    0.0000
            12  C3b C    -3.5655    0.0000
            13  C1a C    -4.3966    0.0000
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 3
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     6   9 2
            9     8  10 3
            10   10  11 1
            11   11  12 3
            12   12  13 1
            13    7   9 1


entry: C08457
name: --- - 1-Phenyl-5-heptene-1,3-diyne - Benzene, 5-heptene-1,3-diynyl-
formula: C13H10
kcf:
ATOM        13
            1   C8y C     1.3759   -0.0310
            2   C3b C     0.5448   -0.0310
            3   C8x C     1.7897   -0.7517
            4   C8x C     1.7897    0.6897
            5   C3b C    -0.2828   -0.0310
            6   C8x C     2.6207   -0.7517
            7   C8x C     2.6207    0.6897
            8   C3b C    -1.1138   -0.0310
            9   C8x C     3.0345   -0.0310
            10  C3b C    -1.9414   -0.0310
            11  C2b C    -2.7690   -0.0310
            12  C2b C    -3.4828    0.3793
            13  C1a C    -4.1966   -0.0310
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 3
            5     3   6 1
            6     4   7 2
            7     5   8 1
            8     6   9 2
            9     8  10 3
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13    7   9 1


entry: C08458
name: --- - Safynol
formula: C13H12O2
kcf:
ATOM        15
            1   C3b C    -1.1793    0.1172
            2   C2b C    -2.0586    0.1138
            3   C3b C    -0.2931    0.1207
            4   C2b C    -2.7241   -0.2690
            5   C3b C     0.5931    0.1241
            6   C1c C    -3.4552   -0.2690
            7   C3b C     1.4793    0.1310
            8   C1b C    -4.1207   -0.6552
            9   O1a O    -3.4621    0.5448
            10  C3b C     2.3621    0.1345
            11  O1a O    -4.7862   -0.2690
            12  C3b C     3.2483    0.1379
            13  C2b C     4.1345    0.1414
            14  C2b C     4.8000   -0.2414
            15  C1a C     5.4621    0.1414
BOND        14
            1     1   2 1
            2     1   3 3
            3     2   4 2
            4     3   5 1
            5     4   6 1
            6     5   7 3
            7     6   8 1
            8     6   9 1 #Up
            9     7  10 1
            10    8  11 1
            11   10  12 3
            12   12  13 1
            13   13  14 2
            14   14  15 1


entry: C08459
name: --- - Stearolic acid - 9-Stearolic acid
formula: C18H32O2
kcf:
ATOM        20
            1   C1b C    -1.0931   -0.1966
            2   C1b C    -0.4103   -0.5931
            3   C1b C    -1.7759   -0.5931
            4   C3b C     0.2724   -0.1966
            5   C1b C    -2.4517   -0.1966
            6   C3b C     0.9552    0.1966
            7   C1b C    -3.1345   -0.5931
            8   C1b C     1.6379    0.5931
            9   C1b C    -3.8172   -0.1966
            10  C1b C     2.3207    0.1966
            11  C1b C    -4.5000   -0.5931
            12  C1b C     3.0000    0.5931
            13  C6a C    -5.1828   -0.1966
            14  C1b C     3.6793    0.1966
            15  O6a O    -5.8655   -0.5931
            16  O6a O    -5.1828    0.5931
            17  C1b C     4.3621    0.5931
            18  C1b C     5.0448    0.1966
            19  C1b C     5.7276    0.5931
            20  C1a C     6.4103    0.1966
BOND        19
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 3
            6     5   7 1
            7     6   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18   18  19 1
            19   19  20 1


entry: C08460
name: --- - alpha-Terthienyl - Terthiophene
formula: C12H8S3
kcf:
ATOM        15
            1   C8y C     0.6310   -0.2241
            2   C8y C     1.3483   -0.2276
            3   S2x S     0.0034   -0.5931
            4   C8x C     0.6345    0.5000
            5   C8x C     1.3517    0.5034
            6   S2x S     1.9828   -0.5966
            7   C8y C    -0.6345   -0.2241
            8   C8x C    -0.6310    0.5034
            9   C8x C     2.6138    0.5000
            10  C8x C     2.6103   -0.2276
            11  C8y C    -1.3379   -0.2069
            12  C8x C    -1.3379    0.5414
            13  S2x S    -1.9828   -0.5828
            14  C8x C    -2.6241    0.5448
            15  C8x C    -2.6276   -0.2069
BOND        17
            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     4   8 1
            8     5   9 1
            9     6  10 1
            10    7  11 1
            11   11  12 2
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15    7   8 2
            16    9  10 2
            17   14  15 2


entry: C08461
name: --- - Thiarubrine A
formula: C13H8S2
kcf:
ATOM        15
            1   C2y C     0.2621   -0.0414
            2   C2x C     0.6586    0.6621
            3   S3x S     0.6690   -0.7310
            4   C3b C    -0.6207   -0.0379
            5   C2x C     1.4552    0.6655
            6   S3x S     1.4724   -0.7207
            7   C3b C    -1.5035   -0.0310
            8   C2y C     1.8621   -0.0276
            9   C3b C    -2.3897   -0.0276
            10  C3b C     2.6655   -0.0207
            11  C3b C    -3.2690   -0.0241
            12  C3b C     3.4655   -0.0138
            13  C2b C    -4.1552   -0.0207
            14  C1a C     4.2655   -0.0069
            15  C2a C    -4.8483    0.3793
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 3
            7     5   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 3
            11   10  12 3
            12   11  13 1
            13   12  14 1
            14   13  15 2
            15    6   8 1


entry: C08462
name: --- - Thiarubrine B
formula: C13H8S2
kcf:
ATOM        15
            1   C2y C     0.4690   -0.0345
            2   C2x C     0.0655    0.6966
            3   S3x S     0.0414   -0.7517
            4   C3b C     1.3069   -0.0483
            5   C2x C    -0.7759    0.7103
            6   S3x S    -0.8000   -0.7414
            7   C3b C     2.1414   -0.0621
            8   C2y C    -1.2069   -0.0103
            9   C3b C     2.9793   -0.0586
            10  C3b C    -2.0000   -0.0069
            11  C3b C     3.8172   -0.0552
            12  C3b C    -2.7931   -0.0034
            13  C1a C     4.6517   -0.0517
            14  C2b C    -3.5862    0.0034
            15  C2a C    -4.3103    0.4241
BOND        15
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 3
            7     5   8 2
            8     7   9 1
            9     8  10 1
            10    9  11 3
            11   10  12 3
            12   11  13 1
            13   12  14 1
            14   14  15 2
            15    6   8 1


entry: C08463
name: --- - Triacetylene - 1,3,5-Hexatriyne
formula: C6H2
kcf:
ATOM        6
            1   C3b C    -0.4138    0.0034
            2   C3b C     0.4138   -0.0034
            3   C3b C    -1.2379    0.0069
            4   C3b C     1.2414   -0.0069
            5   C3a C    -2.0655    0.0138
            6   C3a C     2.0621   -0.0138
BOND        5
            1     1   2 3
            2     1   3 1
            3     2   4 1
            4     3   5 3
            5     4   6 3


entry: C08464
name: --- - Tridec-1-ene-3,5,7,9,11-pentayne - 1-Tridecene-3,5,7,9,11-pentayne
formula: C13H6
kcf:
ATOM        13
            1   C3b C    -0.0103   -0.0310
            2   C3b C    -0.8379   -0.0276
            3   C3b C     0.8172   -0.0345
            4   C3b C    -1.6621   -0.0207
            5   C3b C     1.6448   -0.0379
            6   C3b C    -2.4897   -0.0172
            7   C3b C     2.4724   -0.0414
            8   C3b C    -3.3172   -0.0138
            9   C3b C     3.3000   -0.0483
            10  C2b C    -4.1448   -0.0103
            11  C3b C     4.1276   -0.0483
            12  C2a C    -4.8552    0.4000
            13  C1a C     4.9552   -0.0517
BOND        12
            1     1   2 1
            2     1   3 3
            3     2   4 3
            4     3   5 1
            5     4   6 1
            6     5   7 3
            7     6   8 3
            8     7   9 1
            9     8  10 1
            10    9  11 3
            11   10  12 2
            12   11  13 1


entry: C08465
name: --- - Wyerone
formula: C15H14O4
kcf:
ATOM        19
            1   C8y C     0.1759    0.0172
            2   O2x O    -0.4966    0.5034
            3   C8x C    -0.0793   -0.7724
            4   C5a C     0.8966    0.4276
            5   C8y C    -1.1690    0.0172
            6   C8x C    -0.9103   -0.7724
            7   C3b C     1.6138    0.0172
            8   O5a O     0.8966    1.2586
            9   C2b C    -1.8897    0.4276
            10  C3b C     2.3310   -0.4000
            11  C2b C    -2.6034    0.0172
            12  C2b C     3.0483   -0.8138
            13  C7a C    -3.3207    0.4276
            14  C2b C     3.8276   -0.8241
            15  O7a O    -4.0414    0.0172
            16  O7a O    -3.3207    1.2586
            17  C1b C     4.5448   -0.4138
            18  C1a C    -4.7586    0.4276
            19  C1a C     5.2621   -0.8241
BOND        19
            1     1   2 1
            2     1   3 2
            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     7  10 3
            10    9  11 2
            11   10  12 1
            12   11  13 1
            13   12  14 2
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   15  18 1
            18   17  19 1
            19    5   6 2


entry: C08466
name: --- - Wyerone acid
formula: C14H12O4
kcf:
ATOM        18
            1   C8y C    -0.0897    0.0414
            2   O2x O    -0.7621    0.5276
            3   C8x C    -0.3448   -0.7483
            4   C5a C     0.6310    0.4517
            5   C8y C    -1.4345    0.0414
            6   C8x C    -1.1724   -0.7483
            7   C3b C     1.3483    0.0414
            8   O5a O     0.6310    1.2828
            9   C2b C    -2.1517    0.4517
            10  C3b C     2.0690   -0.3759
            11  C2b C    -2.8690    0.0414
            12  C2b C     2.7828   -0.7897
            13  C6a C    -3.5862    0.4517
            14  C2b C     3.5621   -0.8000
            15  O6a O    -4.3035    0.0414
            16  O6a O    -3.5862    1.2828
            17  C1b C     4.2793   -0.3897
            18  C1a C     5.0000   -0.8000
BOND        18
            1     1   2 1
            2     1   3 2
            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     7  10 3
            10    9  11 2
            11   10  12 1
            12   11  13 1
            13   12  14 2
            14   13  15 1
            15   13  16 2
            16   14  17 1
            17   17  18 1
            18    5   6 2


entry: C08467
name: --- - Asimicin - Bullatacin
formula: C37H66O7
kcf:
ATOM        44
            1   C1y C    -1.2276   -0.0310
            2   C1y C    -1.6069   -0.0310
            3   O2x O    -0.8793    0.2276
            4   C1x C    -1.0931   -0.4483
            5   O2x O    -1.9552    0.2276
            6   C1x C    -1.7414   -0.4379
            7   C1y C    -0.5241   -0.0310
            8   C1x C    -0.6586   -0.4483
            9   C1y C    -2.3069   -0.0310
            10  C1x C    -2.1828   -0.4379
            11  C1c C    -0.1517    0.1862
            12  C1c C    -2.6828    0.1862
            13  C1b C     0.2310   -0.0310
            14  O1a O    -0.1517    0.6138
            15  C1b C    -3.0621   -0.0310
            16  O1a O    -2.6828    0.6207
            17  C1b C     0.6000    0.1862
            18  C1b C    -3.4379    0.1862
            19  C1b C     0.9759   -0.0310
            20  C1b C    -3.8138   -0.0310
            21  C1b C     1.3517    0.1862
            22  C1b C    -4.1897    0.1862
            23  C1b C     1.7241   -0.0310
            24  C1b C    -4.5621   -0.0310
            25  C1b C     2.1034    0.1862
            26  C1b C    -4.9379    0.1862
            27  C1b C     2.4793   -0.0310
            28  C1b C    -5.3103   -0.0310
            29  C1b C     2.8586    0.1862
            30  C1b C    -5.6897    0.1862
            31  C1b C     3.2379   -0.0310
            32  C1b C    -6.0552   -0.0310
            33  C1b C     3.6103    0.1862
            34  C1a C    -6.4379    0.1862
            35  C1c C     3.9793   -0.0310
            36  C1b C     4.3586    0.1862
            37  O1a O     3.9793   -0.4655
            38  C2y C     4.7276   -0.0310
            39  C7x C     4.8655   -0.4414
            40  C2x C     5.0793    0.2172
            41  O7x O     5.2931   -0.4414
            42  O7x O     4.6138   -0.7862
            43  C1y C     5.4276   -0.0310
            44  C1a C     5.8379    0.1000
BOND        46
            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     6  10 1
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 1 #Down
            14   12  15 1
            15   12  16 1 #Up
            16   13  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   32  34 1
            34   33  35 1
            35   35  36 1
            36   35  37 1 #Up
            37   36  38 1
            38   38  39 1
            39   38  40 2
            40   39  41 1
            41   39  42 2
            42   40  43 1
            43   43  44 1 #Down
            44    7   8 1
            45    9  10 1
            46   41  43 1


entry: C08468
name: --- - Acremoauxin A - 2-(3-Indolyl)propanoylmannitol
formula: C16H21NO6
kcf:
ATOM        23
            1   C8y C     2.6655    0.1586
            2   C8y C     1.2759    0.1621
            3   C8y C     2.6621   -0.6448
            4   C8x C     3.3621    0.5621
            5   C8x C     1.2759   -0.6414
            6   C1c C     0.7138    0.7310
            7   N4x N     1.9724   -1.0483
            8   C8x C     3.3621   -1.0483
            9   C8x C     4.0586    0.1621
            10  C7a C    -0.0655    0.5276
            11  C1a C     0.9207    1.5138
            12  C8x C     4.0586   -0.6448
            13  O7a O    -0.4759   -0.1690
            14  O7a O    -0.6414    1.0966
            15  C1b C    -1.1724    0.2310
            16  C1c C    -1.8655   -0.1690
            17  C1c C    -2.5586    0.2310
            18  O1a O    -1.8724   -0.9724
            19  C1c C    -3.2552   -0.1690
            20  O1a O    -2.5621    1.0345
            21  C1b C    -3.9517    0.2310
            22  O1a O    -3.2586   -0.9724
            23  O1a O    -4.6448   -0.1690
BOND        24
            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 2
            9     6  10 1
            10    6  11 1 #Down
            11    8  12 2
            12   10  13 1
            13   10  14 2
            14   13  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 1 #Up
            18   17  19 1
            19   17  20 1 #Up
            20   19  21 1
            21   19  22 1 #Down
            22   21  23 1
            23    5   7 1
            24    9  12 1


entry: C08469
name: --- - Aristolochic acid - Aristolochic acid I
formula: C17H11NO7
kcf:
ATOM        25
            1   C8y C    -0.5690    0.0448
            2   C8y C     0.1448    0.4552
            3   C8y C    -0.5690   -0.7793
            4   C8y C    -1.2931    0.4552
            5   C8y C     0.8621    0.0379
            6   C8y C     0.1448    1.2862
            7   C8y C     0.1379   -1.1966
            8   C8x C    -1.2862   -1.1828
            9   C8y C    -1.2931    1.2828
            10  O2x O    -2.0793    0.2000
            11  C8x C     0.8552   -0.7897
            12  N2b N     1.5793    0.4655 #+
            13  C8x C    -0.5690    1.7035
            14  C6a C     0.8655    1.7103
            15  C8y C     0.1276   -2.0207
            16  C8x C    -1.2931   -2.0035
            17  O2x O    -2.0793    1.5379
            18  C1x C    -2.5621    0.8690
            19  O3a O     2.3000    0.8862
            20  O0  O     2.3000    0.0483 #-
            21  O6a O     1.5828    1.2966
            22  O6a O     0.8586    2.5448
            23  C8x C    -0.5862   -2.4241
            24  O2a O     0.8517   -2.4276
            25  C1a C     1.5690   -2.0035
BOND        28
            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     4  10 1
            10    5  11 2
            11    5  12 1
            12    6  13 2
            13    6  14 1
            14    7  15 1
            15    8  16 2
            16    9  17 1
            17   10  18 1
            18   12  19 2
            19   12  20 1
            20   14  21 1
            21   14  22 2
            22   15  23 2
            23   15  24 1
            24   24  25 1
            25    7  11 1
            26    9  13 1
            27   16  23 1
            28   17  18 1


entry: C08470
name: --- - Bullatacinone
formula: C37H66O7
kcf:
ATOM        44
            1   C1y C    -1.2276   -0.0655
            2   C1y C    -1.6069   -0.0655
            3   O2x O    -0.8724    0.1966
            4   C1x C    -1.0828   -0.4862
            5   O2x O    -1.9586    0.1966
            6   C1x C    -1.7448   -0.4828
            7   C1y C    -0.5103   -0.0655
            8   C1x C    -0.6448   -0.4862
            9   C1y C    -2.3172   -0.0655
            10  C1x C    -2.1897   -0.4828
            11  C1c C    -0.1310    0.1552
            12  C1c C    -2.7000    0.1586
            13  C1b C     0.2517   -0.0655
            14  O1a O    -0.1310    0.5931
            15  C1b C    -3.0793   -0.0655
            16  O1a O    -2.7000    0.5931
            17  C1b C     0.6276    0.1552
            18  C1b C    -3.4621    0.1586
            19  C1b C     1.0103   -0.0655
            20  C1b C    -3.8448   -0.0655
            21  C1b C     1.3897    0.1552
            22  C1b C    -4.2276    0.1586
            23  C1b C     1.7724   -0.0655
            24  C1b C    -4.6069   -0.0655
            25  C1b C     2.1517    0.1552
            26  C1b C    -4.9862    0.1586
            27  C1b C     2.5345   -0.0655
            28  C1b C    -5.3586   -0.0655
            29  C1b C     2.9172    0.1552
            30  C1b C    -5.7517    0.1586
            31  C1b C     3.2966   -0.0655
            32  C1b C    -6.1138   -0.0655
            33  C1b C     3.6759    0.1552
            34  C1a C    -6.5069    0.1586
            35  C1y C     4.0517   -0.0655
            36  C1x C     4.4379    0.1517
            37  O7x O     4.1414   -0.5000
            38  C1y C     4.7655   -0.1483
            39  C7x C     4.5793   -0.5517
            40  C1b C     5.1966   -0.0621
            41  O7x O     4.7966   -0.9345
            42  C5a C     5.3379    0.3586
            43  C1a C     5.0448    0.6897
            44  O5a O     5.7690    0.4448
BOND        46
            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     6  10 1
            10    7  11 1
            11    9  12 1
            12   11  13 1
            13   11  14 1 #Down
            14   12  15 1
            15   12  16 1 #Down
            16   13  17 1
            17   15  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   30  32 1
            32   31  33 1
            33   32  34 1
            34   33  35 1
            35   35  36 1
            36   35  37 1
            37   36  38 1
            38   37  39 1
            39   38  40 1 #Up
            40   39  41 2
            41   40  42 1
            42   42  43 1
            43   42  44 2
            44    7   8 1
            45    9  10 1
            46   38  39 1


entry: C08471
name: --- - Chalcogran
formula: C9H16O2
kcf:
ATOM        11
            1   C1z C    -0.3655    0.3345
            2   O2x O    -0.1069   -0.4586
            3   C1x C     0.3103    0.8241
            4   C1x C    -0.8448   -0.3517
            5   O2x O    -0.8724    1.0000
            6   C1y C     0.7241   -0.4586
            7   C1x C     0.9862    0.3345
            8   C1x C    -1.6448   -0.1069
            9   C1x C    -1.6586    0.7276
            10  C1b C     1.3138   -0.9241
            11  C1a C     2.1552   -0.9207
BOND        12
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     6  10 1 #Down
            10   10  11 1
            11    6   7 1
            12    8   9 1


entry: C08472
name: --- - Avenanthramide A
formula: C16H13NO5
kcf:
ATOM        22
            1   C8y C    -1.0035    1.0724
            2   C8y C    -1.0035    1.9000
            3   N1b N    -0.2897    0.6586
            4   C8x C    -1.7207    0.6586
            5   C8x C    -1.7207    2.3172
            6   C6a C    -0.2897    2.3138
            7   C5a C    -0.2897   -0.1655
            8   C8x C    -2.4414    1.0724
            9   C8y C    -2.4414    1.9000
            10  O6a O     0.4207    1.8966
            11  O6a O    -0.2966    3.1414
            12  C2b C     0.4207   -0.5828
            13  O5a O    -1.0103   -0.5793
            14  O1a O    -3.1621    2.3172
            15  C2b C     0.4207   -1.4069
            16  C8y C     1.1379   -1.8207
            17  C8x C     1.1345   -2.6483
            18  C8x C     1.8586   -1.4103
            19  C8x C     1.8517   -3.0690
            20  C8x C     2.5759   -1.8276
            21  C8y C     2.5724   -2.6586
            22  O1a O     3.2828   -3.0690
BOND        23
            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     4   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 2
            13    9  14 1
            14   12  15 2
            15   15  16 1
            16   16  17 2
            17   16  18 1
            18   17  19 1
            19   18  20 2
            20   19  21 2
            21   21  22 1
            22    8   9 2
            23   20  21 1


entry: C08473
name: --- - Cibarian - beta-D-Glucopyranose, 1,6-bis(3-nitropropanoate)
formula: C12H18N2O12
kcf:
ATOM        26
            1   C1y C     0.9966    0.1241
            2   O2x O     0.2793    0.5345
            3   C1y C     0.9966   -0.7069
            4   O7a O     1.7069    0.5379
            5   C1y C    -0.4414    0.1241
            6   C1y C     0.2793   -1.1241
            7   O1a O     1.7069   -1.1241
            8   C7a C     2.4241    0.1310
            9   C1y C    -0.4414   -0.7069
            10  C1b C    -1.1552    0.5345
            11  O1a O     0.2724   -1.9517
            12  C1b C     3.1414    0.5448
            13  O7a O     2.4207   -0.6966
            14  O1a O    -1.1586   -1.1172
            15  O7a O    -1.8724    0.1276
            16  C1b C     3.8586    0.1345
            17  C7a C    -2.5862    0.5379
            18  N2b N     4.5724    0.5483 #+
            19  C1b C    -3.3034    0.1310
            20  O7a O    -2.5931    1.3690
            21  O3a O     4.5655    1.3759
            22  O0  O     5.2862    0.1379 #-
            23  C1b C    -4.0207    0.5448
            24  N2b N    -4.7379    0.1345 #+
            25  O3a O    -4.7414   -0.6931
            26  O0  O    -5.4586    0.5483 #-
BOND        26
            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 1
            12    8  13 2
            13    9  14 1 #Down
            14   10  15 1
            15   12  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   17  20 2
            20   18  21 2
            21   18  22 1
            22   19  23 1
            23   23  24 1
            24   24  25 2
            25   24  26 1
            26    6   9 1


entry: C08474
name: --- - Coronarian - alpha-D-Glucopyranose, 2,6-bis(3-nitropropanoate)
formula: C12H18N2O12
kcf:
ATOM        26
            1   C1y C     0.9966   -0.3862
            2   C1y C     0.2793   -0.8034
            3   C1y C     0.9966    0.4414
            4   O7a O     1.7069   -0.8000
            5   C1y C    -0.4414   -0.3862
            6   O1a O     0.2724   -1.6345
            7   O2x O     0.2793    0.8552
            8   O1a O     1.7069    0.8586
            9   C7a C     2.4241   -0.3828
            10  C1y C    -0.4414    0.4414
            11  O1a O    -1.1586   -0.8000
            12  C1b C     3.1414   -0.7966
            13  O7a O     2.4207    0.4448
            14  C1b C    -1.1552    0.8552
            15  C1b C     3.8586   -0.3793
            16  O7a O    -1.8724    0.4448
            17  N2b N     4.5724   -0.7897 #+
            18  C7a C    -2.5862    0.8586
            19  O3a O     4.5655   -1.6207
            20  O0  O     5.2862   -0.3759 #-
            21  C1b C    -3.3034    0.4517
            22  O7a O    -2.5931    1.6897
            23  C1b C    -4.0207    0.8621
            24  N2b N    -4.7379    0.4552 #+
            25  O3a O    -4.7414   -0.3759
            26  O0  O    -5.4586    0.8655 #-
BOND        26
            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     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   12  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 2
            19   17  20 1
            20   18  21 1
            21   18  22 2
            22   21  23 1
            23   23  24 1
            24   24  25 2
            25   24  26 1
            26    7  10 1


entry: C08475
name: --- - Cucumopine
formula: C11H13N3O6
kcf:
ATOM        20
            1   C1z C     0.1379   -0.3379
            2   C8y C     0.8552    0.0793
            3   N1x N    -0.5793    0.0793
            4   C1b C     0.1310   -1.1586
            5   C6a C     0.8552   -0.7448
            6   C8y C     0.8552    0.9069
            7   N4x N     1.6448   -0.1759
            8   C1y C    -0.5759    0.9069
            9   C1b C    -0.5862   -1.5690
            10  O6a O     0.8517   -1.5724
            11  O6a O     1.6828   -0.7414
            12  C1x C     0.1414    1.3172
            13  N5x N     1.6414    1.1621
            14  C8x C     2.1310    0.4931
            15  C6a C    -1.2897    1.3310
            16  C6a C    -1.2966   -1.1586
            17  O6a O    -2.0069    0.9241
            18  O6a O    -1.2793    2.1586
            19  O6a O    -2.0138   -1.5690
            20  O6a O    -1.3000   -0.3276
BOND        21
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1 #Up
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    6  13 1
            13    7  14 1
            14    8  15 1 #Down
            15    9  16 1
            16   15  17 1
            17   15  18 2
            18   16  19 1
            19   16  20 2
            20    8  12 1
            21   13  14 2


entry: C08476
name: --- - Chelidonic acid - 4-Oxo-4H-pyran-2,6-dicarboxylic acid
formula: C7H4O6
kcf:
ATOM        13
            1   C8y C    -0.7172   -0.0966
            2   O2x O     0.0000   -0.5103
            3   C8x C    -0.7172    0.7310
            4   C6a C    -1.4379   -0.5103
            5   C8y C     0.7172   -0.0966
            6   C8y C     0.0000    1.1483
            7   O6a O    -2.1552   -0.0966
            8   O6a O    -1.4379   -1.3379
            9   C8x C     0.7172    0.7310
            10  C6a C     1.4379   -0.5103
            11  O5x O     0.0034    1.9793
            12  O6a O     2.1552   -0.0966
            13  O6a O     1.4379   -1.3379
BOND        13
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     4   8 2
            8     5   9 2
            9     5  10 1
            10    6  11 2
            11   10  12 1
            12   10  13 2
            13    6   9 1


entry: C08477
name: --- - Dianthalexin
formula: C14H9NO3
kcf:
ATOM        18
            1   C8y C    -0.8793   -0.0414
            2   C8y C    -0.8759    0.7897
            3   N5x N    -0.1621   -0.4586
            4   C8x C    -1.5897   -0.4586
            5   C8y C    -0.1552    1.1966
            6   C8x C    -1.5897    1.2000
            7   C8y C     0.5586   -0.0448
            8   C8y C    -2.3069   -0.0414
            9   O7x O     0.5621    0.7828
            10  O7x O    -0.1621    2.0310
            11  C8x C    -2.3069    0.7897
            12  C8y C     1.2724   -0.4655
            13  O1a O    -3.0276   -0.4517
            14  C8x C     1.2690   -1.2931
            15  C8x C     1.9931   -0.0517
            16  C8x C     1.9862   -1.7103
            17  C8x C     2.7103   -0.4724
            18  C8x C     2.7069   -1.3000
BOND        20
            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  12 1
            12    8  13 1
            13   12  14 2
            14   12  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18    7   9 1
            19    8  11 1
            20   17  18 1


entry: C08478
name: --- - Dianthramine
formula: C14H11NO6
kcf:
ATOM        21
            1   C8y C     0.3793    0.6103
            2   C8y C     0.3897    1.4310
            3   N1b N    -0.3379    0.2034
            4   C8x C     1.0897    0.1828
            5   C8x C     1.1103    1.8379
            6   C6a C    -0.3207    1.8483
            7   C8y C    -0.3483   -0.6207
            8   C8y C     1.8138    0.5897
            9   C8x C     1.8241    1.4172
            10  O6a O    -1.0414    1.4448
            11  O6a O    -0.3103    2.6759
            12  C8y C    -1.0724   -1.0276
            13  C8x C     0.3621   -1.0379
            14  O1a O     2.5241    0.1552
            15  C8x C    -1.0793   -1.8552
            16  C6a C    -1.7793   -0.6103
            17  C8y C     0.3552   -1.8690
            18  C8x C    -0.3655   -2.2793
            19  O6a O    -2.5000   -1.0138
            20  O6a O    -1.7690    0.2172
            21  O1a O     1.0655   -2.3034
BOND        22
            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     4   8 1
            8     5   9 1
            9     6  10 1
            10    6  11 2
            11    7  12 1
            12    7  13 2
            13    8  14 1
            14   12  15 2
            15   12  16 1
            16   13  17 1
            17   15  18 1
            18   16  19 1
            19   16  20 2
            20   17  21 1
            21    8   9 2
            22   17  18 2


entry: C08480
name: --- - 6-Hydroxykynurenic acid
formula: C10H7NO4
kcf:
ATOM        15
            1   C8y C    -0.3862   -0.3862
            2   C8y C    -0.3793    0.4414
            3   N4x N     0.3276   -0.8069
            4   C8x C    -1.1069   -0.7931
            5   C8y C     0.3345    0.8517
            6   C8x C    -1.0897    0.8586
            7   C8y C     1.0483   -0.3931
            8   C8x C    -1.8172   -0.3690
            9   C8x C     1.0517    0.4379
            10  O5x O     0.3414    1.6793
            11  C8y C    -1.8103    0.4552
            12  C6a C     1.7621   -0.8103
            13  O1a O    -2.5241    0.8655
            14  O6a O     2.4793   -0.3931
            15  O6a O     1.7690   -1.6379
BOND        16
            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    6  11 2
            11    7  12 1
            12   11  13 1
            13   12  14 1
            14   12  15 2
            15    7   9 2
            16    8  11 1


entry: C08481
name: --- - Indican - Indican, plant
formula: C14H17NO6
kcf:
ATOM        21
            1   C8y C    -2.1931   -0.6483
            2   C8y C    -0.8414   -0.6517
            3   C8y C    -2.1931   -1.4310
            4   C8x C    -2.8759   -0.2517
            5   O2a O    -0.1586   -0.2552
            6   C8x C    -0.8414   -1.4345
            7   N4x N    -1.5241   -1.8276
            8   C8x C    -2.8759   -1.8207
            9   C8x C    -3.5552   -0.6483
            10  C1y C     0.8828    0.3759
            11  C8x C    -3.5552   -1.4310
            12  O2x O     1.5621   -0.0172
            13  C1y C     0.8828    1.1586
            14  C1y C     2.2448    0.3759
            15  C1y C     1.5621    1.5586
            16  O1a O     0.2069    1.5552
            17  C1y C     2.2448    1.1621
            18  C1b C     2.9276   -0.0138
            19  O1a O     1.5690    2.3379
            20  O1a O     2.9310    1.5483
            21  O1a O     3.6069    0.3793
BOND        23
            1     1   2 1
            2     1   3 2
            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    10   5 1 #Up
            10    8  11 2
            11   10  12 1
            12   10  13 1
            13   12  14 1
            14   13  15 1
            15   13  16 1 #Down
            16   14  17 1
            17   14  18 1 #Up
            18   15  19 1 #Up
            19   17  20 1 #Down
            20   18  21 1
            21    6   7 1
            22    9  11 1
            23   15  17 1


entry: C08482
name: --- - Cucurbic acid
formula: C12H20O3
kcf:
ATOM        15
            1   C1y C     5.9763   -6.6401
            2   C1y C     5.9728   -7.4608
            3   C1y C     5.1970   -6.3918
            4   C1b C     6.8073   -5.9056
            5   C1x C     5.2073   -7.7125
            6   C1b C     6.6797   -7.8642
            7   C1x C     4.7211   -7.0573
            8   O1a O     4.9315   -5.5953
            9   C2b C     7.5108   -6.3194
            10  C6a C     7.3832   -7.4608
            11  C2b C     8.3177   -6.3194
            12  O6a O     8.0866   -7.8642
            13  C1b C     9.0177   -5.9056
            14  C1a C     9.7142   -6.3091
            15  O6a O     7.3792   -6.7500
BOND        15
            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 #Down
            8     4   9 1
            9     6  10 1
            10    9  11 2
            11   10  12 1
            12   11  13 1
            13   13  14 1
            14    5   7 1
            15   10  15 2


entry: C08483
name: --- - 14-Dihydroxycornestin - Cornexistin
formula: C16H20O6
kcf:
ATOM        22
            1   C2y C     0.6207    0.3724
            2   C2y C     0.0138    0.8586
            3   C1y C     0.8241   -0.4793
            4   C7x C     1.2724    0.8000
            5   C1x C    -0.8793    0.8586
            6   C7x C     0.2862    1.5862
            7   C1y C     0.4172   -1.1724
            8   C1b C     1.5241   -0.0793
            9   O7x O     1.0690    1.5552
            10  O7x O     2.0276    0.5172
            11  C2y C    -1.5345    0.3759
            12  O7x O    -0.1552    2.2586
            13  C5x C    -0.4759   -1.5759
            14  O1a O     0.9586   -1.7655
            15  C1b C     2.2207   -0.4793
            16  C1y C    -1.7379   -0.4793
            17  C2b C    -2.2310    0.7759
            18  C1x C    -1.2448   -1.2517
            19  O5x O    -0.4345   -2.4690
            20  C1a C     2.9138   -0.0793
            21  O1a O    -2.5345   -0.5034
            22  C1a C    -2.9241    0.3759
BOND        23
            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 #Up
            8     4   9 1
            9     4  10 2
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    7  14 1 #Down
            14    8  15 1
            15   11  16 1
            16   11  17 2
            17   13  18 1
            18   13  19 2
            19   15  20 1
            20   16  21 1 #Down
            21   17  22 1
            22    6   9 1
            23   16  18 1


entry: C08484
name: --- - Epoxymurin-A
formula: C35H62O3
kcf:
ATOM        38
            1   C1y C    -0.2034    0.0345
            2   C1y C    -0.6241    0.0345
            3   O2x O    -0.4138    0.4034
            4   C1b C     0.2517    0.0310
            5   C1b C    -0.9862   -0.1759
            6   C1b C     0.6172    0.2414
            7   C1b C    -1.3931   -0.1793
            8   C1b C     0.9828    0.0310
            9   C2b C    -1.7586    0.0310
            10  C1b C     1.3483    0.2414
            11  C2b C    -2.1828    0.0310
            12  C1b C     1.7138    0.0310
            13  C1b C    -2.5483   -0.1793
            14  C1b C     2.0759    0.2414
            15  C1b C    -2.9103    0.0310
            16  C1b C     2.4414    0.0310
            17  C1b C    -3.2759   -0.1793
            18  C1b C     2.8069    0.2414
            19  C1b C    -3.6414    0.0310
            20  C1b C     3.1724    0.0310
            21  C1b C    -4.0069   -0.1793
            22  C1b C     3.5379    0.2414
            23  C1b C    -4.3724    0.0310
            24  C1b C     3.9000    0.0310
            25  C1b C    -4.7345   -0.1793
            26  C1b C     4.2655    0.2414
            27  C1b C    -5.1000    0.0310
            28  C2y C     4.6310    0.0310
            29  C1b C    -5.4655   -0.1793
            30  C2x C     4.9724    0.2793
            31  C7x C     4.7621   -0.3690
            32  C1b C    -5.8310    0.0310
            33  C1y C     5.3138    0.0310
            34  O7x O     5.1828   -0.3690
            35  O7x O     4.5138   -0.7103
            36  C1b C    -6.1931   -0.1793
            37  C1a C     5.7138    0.1621
            38  C1a C    -6.5621    0.0310
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   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 2
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1
            15   14  16 1
            16   15  17 1
            17   16  18 1
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   21  23 1
            23   22  24 1
            24   23  25 1
            25   24  26 1
            26   25  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 2
            30   28  31 1
            31   29  32 1
            32   30  33 1
            33   31  34 1
            34   31  35 2
            35   32  36 1
            36   33  37 1 #Either
            37   36  38 1
            38    2   3 1
            39   33  34 1


entry: C08485
name: --- - 2-(4-Methoxyphenethyl)chromone
formula: C18H16O3
kcf:
ATOM        21
            1   C8y C    -2.0931   -0.8931
            2   C8y C    -2.0793   -0.0690
            3   C8y C    -1.3828   -1.3138
            4   C8x C    -2.8103   -1.3035
            5   O2x O    -1.3621    0.3345
            6   C8x C    -2.7966    0.3552
            7   C8x C    -0.6655   -0.9138
            8   O5x O    -1.3966   -2.1448
            9   C8x C    -3.5241   -0.8862
            10  C8y C    -0.6517   -0.0897
            11  C8x C    -3.5172   -0.0552
            12  C1b C     0.0724    0.3138
            13  C1b C     0.7793   -0.1103
            14  C8y C     1.5035    0.2966
            15  C8x C     2.2138   -0.1310
            16  C8x C     1.5138    1.1241
            17  C8x C     2.9379    0.2759
            18  C8x C     2.2379    1.5276
            19  C8y C     2.9517    1.1035
            20  O2a O     3.6759    1.5069
            21  C1a C     4.3897    1.0828
BOND        23
            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 2
            8     4   9 2
            9     5  10 1
            10    6  11 2
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 2
            15   14  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20   20  21 1
            21    7  10 2
            22    9  11 1
            23   18  19 1


entry: C08486
formula: C12H20O2
name:
--- 
- Ethyl(E,Z)-decadienoate
- 2,4-Decadienoic acid, ethyl ester, (2E,4Z)-
- Ethyl trans-2,cis-4-decadienoate

kcf:
ATOM        14
            1   C2b C    -1.3103   -0.2724
            2   C2b C    -0.5931    0.1448
            3   C7a C    -2.0276    0.1448
            4   C2b C     0.1276   -0.2724
            5   O7a O    -2.7483   -0.2724
            6   O7a O    -2.0276    0.9724
            7   C2b C     0.9000   -0.2621
            8   C1b C    -3.4655    0.1448
            9   C1b C     1.6241    0.1552
            10  C1a C    -4.1828   -0.2724
            11  C1b C     2.3414   -0.2621
            12  C1b C     3.0655    0.1552
            13  C1b C     3.7897   -0.2621
            14  C1a C     4.5103    0.1552
BOND        13
            1     1   2 2
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     3   6 2
            6     4   7 2
            7     5   8 1
            8     7   9 1
            9     8  10 1
            10    9  11 1
            11   11  12 1
            12   12  13 1
            13   13  14 1


entry: C08487
name: --- - Ethyl 2-methylbut-2-enoate - 2-Butenoic acid, 2-methyl-, ethyl ester, (2E)- - Ethyl tiglate
formula: C7H12O2
kcf:
ATOM        9
            1   C7a C    -0.0793    0.2310
            2   C2c C     0.6345   -0.1828
            3   O7a O    -0.7966   -0.1828
            4   O7a O    -0.0793    1.0586
            5   C2b C     1.3552    0.2310
            6   C1a C     0.6345   -1.0103
            7   C1b C    -1.5103    0.2276
            8   C1a C     2.0724   -0.1828
            9   C1a C    -2.2276   -0.1828
BOND        8
            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     5   8 1
            8     7   9 1


entry: C08488
name: --- - Giganin
formula: C35H62O6
kcf:
ATOM        41
            1   C2y C     4.5345   -0.0345
            2   C2x C     4.8759    0.2138
            3   C7x C     4.6655   -0.4379
            4   C1b C     4.1655    0.1759
            5   C1y C     5.2207   -0.0345
            6   O7x O     5.0897   -0.4379
            7   O7x O     4.4172   -0.7793
            8   C1c C     3.8000   -0.0345
            9   C1a C     5.6241    0.0966
            10  C1b C     3.4310    0.1759
            11  O1a O     3.8000   -0.4586
            12  C1b C     3.0655   -0.0345
            13  C1b C     2.7000    0.1759
            14  C1b C     2.3310   -0.0345
            15  C1b C     1.9655    0.1759
            16  C1c C     1.5966   -0.0345
            17  C1b C     1.2310    0.1759
            18  O1a O     1.5966   -0.4586
            19  C1b C     0.8655   -0.0345
            20  C2b C     0.4966    0.1759
            21  C2b C     0.0345    0.1828
            22  C1b C    -0.3310   -0.0310
            23  C1b C    -0.6966    0.1828
            24  C1c C    -1.0655   -0.0310
            25  C1c C    -1.4310    0.1828
            26  O1a O    -1.0655   -0.4552
            27  C1b C    -1.8000   -0.0310
            28  O1a O    -1.4310    0.6034
            29  C1b C    -2.1655    0.1828
            30  C2b C    -2.5310   -0.0310
            31  C2b C    -2.9828   -0.0345
            32  C1b C    -3.3483    0.1793
            33  C1b C    -3.7172   -0.0345
            34  C1b C    -4.0828    0.1793
            35  C1b C    -4.4517   -0.0345
            36  C1b C    -4.8172    0.1793
            37  C1b C    -5.1828   -0.0345
            38  C1b C    -5.5517    0.1793
            39  C1b C    -5.9172   -0.0345
            40  C1b C    -6.2862    0.1793
            41  C1a C    -6.6517   -0.0345
BOND        41
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     4   8 1
            8     5   9 1 #Either
            9     8  10 1
            10    8  11 1 #Either
            11   10  12 1
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   16  18 1 #Up
            18   17  19 1
            19   19  20 1
            20   20  21 2
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   24  26 1 #Either
            26   25  27 1
            27   25  28 1 #Either
            28   27  29 1
            29   29  30 1
            30   30  31 2
            31   31  32 1
            32   32  33 1
            33   33  34 1
            34   34  35 1
            35   35  36 1
            36   36  37 1
            37   37  38 1
            38   38  39 1
            39   39  40 1
            40   40  41 1
            41    5   6 1


