# compounds

entry: C12134
name: --- - 2'-Hydroxygenistein - 2',4',5,7-Tetrahydroxyisoflavone
formula: C15H10O6
kcf:
ATOM        21
            1   C8y C     3.9906  -11.8863
            2   C8y C     3.9941  -11.0553
            3   C8y C     4.7079  -12.3001
            4   C8y C     3.2768  -12.2967
            5   O2x O     4.7148  -10.6415
            6   C8x C     3.2768  -10.6380
            7   C8y C     5.4217  -11.8898
            8   O5x O     4.7044  -13.1311
            9   C8x C     2.5561  -11.8863
            10  C8x C     5.4251  -11.0622
            11  C8y C     2.5561  -11.0553
            12  C8y C     6.1389  -12.3070
            13  O1a O     1.8389  -10.6380
            14  C8y C     6.1320  -13.1346
            15  C8x C     6.8561  -11.8967
            16  C8x C     6.8493  -13.5553
            17  C8x C     7.5734  -12.3105
            18  C8y C     7.5699  -13.1415
            19  O1a O     8.2872  -13.5622
            20  O1a O     5.4145  -13.5417
            21  O1a O     3.2785  -13.1217
BOND        23
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     2   6 1
            5     3   7 1
            6     3   8 2
            7     4   9 2
            8     5  10 1
            9     6  11 2
            10    7  12 1
            11   11  13 1
            12   12  14 2
            13   12  15 1
            14   14  16 1
            15   15  17 2
            16   16  18 2
            17   18  19 1
            18    7  10 2
            19    9  11 1
            20   17  18 1
            21   14  20 1
            22    1   2 2
            23    4  21 1


entry: C12135
name: --- - 2'-Hydroxybiochanin A - Dehydroferreirin
formula: C16H12O6
kcf:
ATOM        22
            1   C8y C     3.9906  -11.8863
            2   C8y C     3.9941  -11.0553
            3   C8y C     4.7079  -12.3001
            4   C8y C     3.2768  -12.2967
            5   O2x O     4.7148  -10.6415
            6   C8x C     3.2768  -10.6380
            7   C8y C     5.4217  -11.8898
            8   O5x O     4.7044  -13.1311
            9   C8x C     2.5561  -11.8863
            10  C8x C     5.4251  -11.0622
            11  C8y C     2.5561  -11.0553
            12  C8y C     6.1389  -12.3070
            13  O1a O     1.8389  -10.6380
            14  C8y C     6.1320  -13.1346
            15  C8x C     6.8561  -11.8967
            16  C8x C     6.8493  -13.5553
            17  C8x C     7.5734  -12.3105
            18  C8y C     7.5699  -13.1415
            19  O2a O     8.2872  -13.5622
            20  O1a O     5.4145  -13.5417
            21  O1a O     3.2785  -13.1217
            22  C1a C     9.0045  -13.1546
BOND        24
            1     1   4 1
            2     2   5 1
            3     2   6 1
            4     3   7 1
            5     3   8 2
            6     4   9 2
            7     5  10 1
            8     6  11 2
            9     7  12 1
            10   11  13 1
            11   12  14 2
            12   12  15 1
            13   14  16 1
            14   15  17 2
            15   16  18 2
            16   18  19 1
            17    7  10 2
            18    9  11 1
            19   17  18 1
            20   14  20 1
            21    1   2 2
            22    4  21 1
            23    1   3 1
            24   19  22 1


entry: C12136
name: --- - (-)-Epigallocatechin
formula: C15H14O7
kcf:
ATOM        22
            1   C1y C     5.8152  -10.9042
            2   C8y C     6.5359  -10.4904
            3   O2x O     5.0980  -10.4835
            4   C1y C     5.8117  -11.7318
            5   C8x C     6.5359   -9.6628
            6   C8x C     7.2531  -10.9111
            7   C8y C     4.3773  -10.8973
            8   C1x C     5.0911  -12.1421
            9   O1a O     6.5255  -12.1490
            10  C8y C     7.2566   -9.2490
            11  C8y C     7.9738  -10.4973
            12  C8y C     4.3738  -11.7283
            13  C8x C     3.6635  -10.4801
            14  C8y C     7.9738   -9.6663
            15  C8y C     3.6635  -12.1387
            16  C8y C     2.9462  -10.8973
            17  O1a O     8.6911   -9.2559
            18  C8x C     2.9462  -11.7283
            19  O1a O     3.6635  -12.9663
            20  O1a O     2.2290  -10.4870
            21  O1a O     7.2590   -8.4240
            22  O1a O     8.6878  -10.9106
BOND        24
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     2   6 2
            5     3   7 1
            6     4   8 1
            7     4   9 1 #Down
            8     5  10 2
            9     6  11 1
            10    7  12 1
            11    7  13 2
            12   10  14 1
            13   12  15 2
            14   13  16 1
            15   14  17 1
            16   15  18 1
            17   15  19 1
            18   16  20 1
            19    8  12 1
            20   11  14 2
            21   16  18 2
            22   10  21 1
            23    1   2 1 #Down
            24   11  22 1


entry: C12137
name: --- - Pelargonidin 3-O-glucoside - Pelargonidin 3-glucoside - Pelargonidin 3-O-beta-D-glucoside
formula: C21H21O10
kcf:
ATOM        31
            1   C8y C     6.5135   -0.7721
            2   C8y C     6.5100   -1.5997
            3   C8y C     7.2342   -0.3583
            4   O2x O     5.7997   -0.3514 #+
            5   O2a O     7.1617   -1.9755
            6   C8x C     5.7928   -2.0100
            7   C8x C     7.9514   -0.7755
            8   C8x C     7.2342    0.4727
            9   C8y C     5.0790   -0.7652
            10  C1y C     7.9376   -2.4307
            11  C8y C     5.0755   -1.5928
            12  C8x C     8.6721   -0.3617
            13  C8x C     7.9549    0.8865
            14  C8x C     4.3617   -0.3480
            15  O2x O     7.9376   -3.2548
            16  C1y C     8.6549   -2.0169
            17  C8y C     4.3617   -2.0066
            18  C8y C     8.6755    0.4693
            19  C8y C     3.6445   -0.7652
            20  C1y C     8.6549   -3.6686
            21  C1y C     9.3652   -2.4307
            22  O1a O     8.6549   -1.1928
            23  C8x C     3.6445   -1.5928
            24  O1a O     4.3617   -2.8307
            25  O1a O     9.3893    0.8796
            26  O1a O     2.9307   -0.3549
            27  C1y C     9.3652   -3.2548
            28  C1b C     8.6549   -4.4928
            29  O1a O    10.0824   -2.0169
            30  O1a O    10.0824   -3.6652
            31  O1a O     7.9411   -4.9066
BOND        34
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9    10   5 1 #Up
            10    6  11 1
            11    7  12 1
            12    8  13 2
            13    9  14 1
            14   10  15 1
            15   10  16 1
            16   11  17 1
            17   12  18 2
            18   14  19 2
            19   15  20 1
            20   16  21 1
            21   16  22 1 #Down
            22   17  23 2
            23   17  24 1
            24   18  25 1
            25   19  26 1
            26   20  27 1
            27   20  28 1 #Up
            28   21  29 1 #Up
            29   27  30 1 #Down
            30   28  31 1
            31    9  11 2
            32   13  18 1
            33   19  23 1
            34   21  27 1


entry: C12138
formula: C21H21O12
name:
--- 
- Delphinidin 3-O-glucoside
- Mirtillin
- Delphinidin 3-glucoside
- Delphinidin 3-O-beta-D-glucoside

kcf:
ATOM        33
            1   C8y C     2.2552  -17.8804
            2   C8y C     2.2517  -18.7080
            3   C8y C     2.9759  -17.4666
            4   O2x O     1.5414  -17.4597 #+
            5   O2a O     2.9034  -19.0838
            6   C8x C     1.5345  -19.1183
            7   C8x C     3.6931  -17.8838
            8   C8x C     2.9759  -16.6356
            9   C8y C     0.8207  -17.8735
            10  C1y C     3.6793  -19.5390
            11  C8y C     0.8172  -18.7011
            12  C8y C     4.4138  -17.4700
            13  C8y C     3.6966  -16.2218
            14  C8x C     0.1034  -17.4563
            15  O2x O     3.6793  -20.3631
            16  C1y C     4.3966  -19.1252
            17  C8y C     0.1034  -19.1149
            18  C8y C     4.4172  -16.6390
            19  C8y C    -0.6138  -17.8735
            20  C1y C     4.3966  -20.7769
            21  C1y C     5.1069  -19.5390
            22  O1a O     4.3966  -18.3011
            23  C8x C    -0.6138  -18.7011
            24  O1a O     0.1034  -19.9390
            25  O1a O     5.1310  -16.2287
            26  O1a O    -1.3276  -17.4632
            27  C1y C     5.1069  -20.3631
            28  C1b C     4.3966  -21.6011
            29  O1a O     5.8241  -19.1252
            30  O1a O     5.8241  -20.7735
            31  O1a O     3.6828  -22.0149
            32  O1a O     3.6981  -15.3968
            33  O1a O     5.1269  -17.8848
BOND        36
            1     1   3 1
            2     1   4 2
            3     2   5 1
            4     2   6 2
            5     3   7 2
            6     3   8 1
            7     4   9 1
            8    10   5 1 #Up
            9     6  11 1
            10    7  12 1
            11    8  13 2
            12    9  14 1
            13   10  15 1
            14   10  16 1
            15   11  17 1
            16   12  18 2
            17   14  19 2
            18   15  20 1
            19   16  21 1
            20   16  22 1 #Down
            21   17  23 2
            22   17  24 1
            23   18  25 1
            24   19  26 1
            25   20  27 1
            26   20  28 1 #Up
            27   21  29 1 #Up
            28   27  30 1 #Down
            29   28  31 1
            30    9  11 2
            31   13  18 1
            32   19  23 1
            33   21  27 1
            34   13  32 1
            35    1   2 1
            36   12  33 1


entry: C12139
name: --- - Petunidin 3-O-glucoside - Petunidin 3-glucoside
formula: C22H23O12
kcf:
ATOM        34
            1   O2a O     5.4742  -12.6671
            2   C1y C     6.2501  -13.1223
            3   O2x O     6.2501  -13.9464
            4   C1y C     6.9674  -12.7085
            5   C1y C     6.9674  -14.3602
            6   C1y C     7.6777  -13.1223
            7   O1a O     6.9674  -11.8844
            8   C1y C     7.6777  -13.9464
            9   C1b C     6.9674  -15.1844
            10  O1a O     8.3949  -12.7085
            11  O1a O     8.3949  -14.3568
            12  O1a O     6.2536  -15.5982
            13  C8y C     5.4790  -11.0049
            14  C8y C     4.7583  -11.4117
            15  C8x C     6.1928  -11.4221
            16  C8x C     5.4790  -10.1773
            17  O2x O     4.0411  -10.9980 #+
            18  C8y C     4.7549  -12.2428
            19  C8y C     6.9135  -11.0117
            20  C8y C     6.1997   -9.7635
            21  C8y C     3.3204  -11.4083
            22  C8x C     4.0342  -12.6566
            23  C8y C     6.9169  -10.1842
            24  O2a O     7.6273  -11.4290
            25  O1a O     6.2031   -8.9324
            26  C8y C     3.3169  -12.2359
            27  C8x C     2.6031  -10.9945
            28  O1a O     7.6342   -9.7704
            29  C1a C     8.3445  -11.0186
            30  C8y C     2.6031  -12.6531
            31  C8y C     1.8893  -11.4083
            32  C8x C     1.8893  -12.2359
            33  O1a O     2.6066  -13.4807
            34  O1a O     1.1686  -10.9945
BOND        37
            1     6  10 1 #Up
            2     8  11 1 #Down
            3     9  12 1
            4     6   8 1
            5     2   1 1 #Up
            6     2   3 1
            7     2   4 1
            8     3   5 1
            9     4   6 1
            10    4   7 1 #Down
            11    5   8 1
            12    5   9 1 #Up
            13   13  14 1
            14   13  15 2
            15   13  16 1
            16   14  17 2
            17   14  18 1
            18   15  19 1
            19   16  20 2
            20   17  21 1
            21   18  22 2
            22   18   1 1
            23   19  23 2
            24   19  24 1
            25   20  25 1
            26   21  26 2
            27   21  27 1
            28   23  28 1
            29   24  29 1
            30   26  30 1
            31   27  31 2
            32   30  32 2
            33   30  33 1
            34   31  34 1
            35   20  23 1
            36   22  26 1
            37   31  32 1


entry: C12140
name: --- - Malvidin 3-O-glucoside - Enin - Malvidin-3-glucoside
formula: C23H25O12
kcf:
ATOM        35
            1   O2a O     5.7703  -13.7166
            2   C1y C     6.5462  -14.1718
            3   O2x O     6.5462  -14.9959
            4   C1y C     7.2635  -13.7580
            5   C1y C     7.2635  -15.4097
            6   C1y C     7.9738  -14.1718
            7   O1a O     7.2635  -12.9339
            8   C1y C     7.9738  -14.9959
            9   C1b C     7.2635  -16.2339
            10  O1a O     8.6910  -13.7580
            11  O1a O     8.6910  -15.4063
            12  O1a O     6.5497  -16.6477
            13  C8y C     5.7814  -12.0603
            14  C8y C     5.0607  -12.4707
            15  C8x C     6.4951  -12.4776
            16  C8x C     5.7814  -11.2362
            17  O2x O     4.3434  -12.0569 #+
            18  C8y C     5.0572  -13.3017
            19  C8y C     7.2158  -12.0707
            20  C8y C     6.5020  -10.8224
            21  C8y C     3.6227  -12.4638
            22  C8x C     4.3365  -13.7155
            23  C8y C     7.2193  -11.2397
            24  O2a O     7.9296  -12.4845
            25  O2a O     6.5055   -9.9914
            26  C8y C     3.6193  -13.2948
            27  C8x C     2.9089  -12.0534
            28  O1a O     7.9365  -10.8259
            29  C1a C     8.6503  -12.0776
            30  C1a C     5.7883   -9.5776
            31  C8y C     2.9089  -13.7121
            32  C8y C     2.1917  -12.4638
            33  C8x C     2.1917  -13.2948
            34  O1a O     2.9089  -14.5397
            35  O1a O     1.4710  -12.0534
BOND        38
            1     4   7 1 #Down
            2     5   8 1
            3     5   9 1 #Up
            4     6  10 1 #Up
            5     8  11 1 #Down
            6     9  12 1
            7     6   8 1
            8     2   1 1 #Up
            9     2   3 1
            10    2   4 1
            11    3   5 1
            12    4   6 1
            13   13  14 1
            14   13  15 2
            15   13  16 1
            16   14  17 2
            17   14  18 1
            18   15  19 1
            19   16  20 2
            20   17  21 1
            21   18  22 2
            22   19  23 2
            23   19  24 1
            24   20  25 1
            25   21  26 2
            26   21  27 1
            27   23  28 1
            28   24  29 1
            29   25  30 1
            30   26  31 1
            31   27  32 2
            32   31  33 2
            33   31  34 1
            34   32  35 1
            35   20  23 1
            36   22  26 1
            37   32  33 1
            38   18   1 1


entry: C12141
name: --- - Peonidin 3-O-glucoside - Peonidin-3-glucoside
formula: C22H23O11
kcf:
ATOM        33
            1   O2a O     1.9307   -2.7906
            2   C1y C     2.7066   -3.2458
            3   O2x O     2.7066   -4.0699
            4   C1y C     3.4239   -2.8320
            5   C1y C     3.4239   -4.4837
            6   C1y C     4.1342   -3.2458
            7   O1a O     3.4239   -2.0079
            8   C1y C     4.1342   -4.0699
            9   C1b C     3.4239   -5.3079
            10  O1a O     4.8514   -2.8320
            11  O1a O     4.8514   -4.4803
            12  O1a O     2.7101   -5.7217
            13  C8y C     1.2238   -1.5458
            14  C8y C     1.9445   -1.1320
            15  O2x O     0.5066   -1.1286 #+
            16  C8y C     1.2204   -2.3768
            17  C8x C     2.6583   -1.5527
            18  C8x C     1.9445   -0.3044
            19  C8y C    -0.2141   -1.5389
            20  C8x C     0.4997   -2.7837
            21  C8y C     3.3790   -1.1389
            22  C8x C     2.6652    0.1094
            23  C8y C    -0.2176   -2.3699
            24  C8x C    -0.9314   -1.1251
            25  C8y C     3.3824   -0.3079
            26  O2a O     4.0928   -1.5527
            27  C8y C    -0.9314   -2.7837
            28  C8y C    -1.6451   -1.5389
            29  O1a O     4.0962    0.1025
            30  C1a C     4.8100   -1.1424
            31  C8x C    -1.6451   -2.3699
            32  O1a O    -0.9279   -3.6079
            33  O1a O    -2.3624   -1.1286
BOND        36
            1     3   5 1
            2     4   6 1
            3     4   7 1 #Down
            4     5   8 1
            5     5   9 1 #Up
            6     6  10 1 #Up
            7     8  11 1 #Down
            8     9  12 1
            9     6   8 1
            10    2   1 1 #Up
            11    2   3 1
            12    2   4 1
            13   13  14 1
            14   13  15 2
            15   13  16 1
            16   14  17 2
            17   14  18 1
            18   15  19 1
            19   16  20 2
            20   16   1 1
            21   17  21 1
            22   18  22 2
            23   19  23 2
            24   19  24 1
            25   21  25 2
            26   21  26 1
            27   23  27 1
            28   24  28 2
            29   25  29 1
            30   26  30 1
            31   27  31 2
            32   27  32 1
            33   28  33 1
            34   20  23 1
            35   22  25 1
            36   28  31 1


entry: C12142
name: --- - Vetispiradiene
formula: C15H24
kcf:
ATOM        15
            1   C1z C     2.4806   -3.1824
            2   C1x C     2.6909   -3.9790
            3   C1x C     3.1668   -2.7342
            4   C1y C     1.7668   -3.5962
            5   C2y C     2.4806   -2.3514
            6   C1y C     3.5151   -4.0204
            7   C1x C     3.8082   -3.2514
            8   C1x C     1.0461   -3.1790
            9   C1a C     1.7668   -4.4238
            10  C2x C     1.7668   -1.9376
            11  C1a C     3.1978   -1.9411
            12  C2c C     3.9634   -4.7169
            13  C1x C     1.0461   -2.3514
            14  C2a C     4.7909   -4.6755
            15  C1a C     3.5875   -5.4549
BOND        16
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     1   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 2
            10    5  11 1
            11    6  12 1 #Down
            12    8  13 1
            13   12  14 2
            14   12  15 1
            15    6   7 1
            16   10  13 1


entry: C12143
name: --- - 2-Aminoacridone - AMAC
formula: C13H10N2O
kcf:
ATOM        16
            1   C8y C    -0.2417   -7.8833
            2   C8x C    -0.2417   -8.7083
            3   C8x C     0.4745   -9.1208
            4   C8x C     0.4745   -7.4708
            5   C8y C     1.1865   -7.8833
            6   C8y C     1.1830   -8.7083
            7   N4x N     1.8957   -9.1239
            8   C8y C     1.9028   -7.4739
            9   C8y C     2.6155   -7.8894
            10  C8y C     2.6080   -8.7123
            11  C8x C     3.3169   -9.1301
            12  C8x C     4.0332   -8.7252
            13  C8x C     4.0407   -7.9023
            14  C8x C     3.3318   -7.4845
            15  O5x O     1.9063   -6.6489
            16  N1a N    -0.9559   -7.4705
BOND        18
            1     7  10 1
            2     9   8 1
            3     8   5 1
            4     5   4 2
            5     4   1 1
            6     1   2 2
            7     2   3 1
            8     3   6 2
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14   14   9 1
            15    5   6 1
            16    8  15 2
            17    6   7 1
            18    1  16 1


entry: C12144
name: --- - Phytosphingosine - 4-D-Hydroxysphinganine
formula: C18H39NO3
kcf:
ATOM        22
            1   C1c C     0.0384  -11.9039
            2   C1c C     0.7655  -12.3074
            3   N1a N     0.0315  -11.0760
            4   C1b C    -0.6750  -12.3247
            5   C1c C     1.4781  -11.8901
            6   O1a O     0.7724  -13.1388
            7   O1a O    -1.3911  -11.9177
            8   C1b C     2.1984  -12.2936
            9   C1b C     2.9152  -11.8763
            10  C1b C     3.6389  -12.2799
            11  C1b C     4.3516  -11.8625
            12  C1b C     5.0719  -12.2661
            13  C1b C     5.7921  -11.8487
            14  C1b C     6.5082  -12.2482
            15  C1b C     7.2250  -11.8273
            16  C1b C     7.9487  -12.2344
            17  C1b C     8.6655  -11.8135
            18  C1b C     9.3850  -12.2206
            19  C1b C    10.0984  -11.7997
            20  C1b C    10.8255  -12.2068
            21  C1a C    11.5348  -11.7859
            22  O1a O     1.4702  -11.0651
BOND        21
            1     1   2 1
            2     1   3 1 #Down
            3     1   4 1
            4     2   5 1
            5     2   6 1 #Up
            6     4   7 1
            7     5   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   19  20 1
            20   20  21 1
            21    5  22 1 #Down


entry: C12145
name: --- - Phytoceramide - Ceramide II - N-Acyl-4-hydroxysphinganine
formula: C19H38NO4R
kcf:
ATOM        25
            1   C1c C     0.0384  -12.5206
            2   C1c C     0.7655  -12.9241
            3   N1b N     0.0315  -11.6927
            4   C1b C    -0.6750  -12.9414
            5   C1c C     1.4781  -12.5068
            6   O1a O     0.7724  -13.7555
            7   O1a O    -1.3911  -12.5344
            8   C1b C     2.1984  -12.9103
            9   C1b C     2.9152  -12.4930
            10  C1b C     3.6389  -12.8966
            11  C1b C     4.3516  -12.4792
            12  C1b C     5.0719  -12.8828
            13  C1b C     5.7921  -12.4654
            14  C1b C     6.5082  -12.8648
            15  C1b C     7.2250  -12.4440
            16  C1b C     7.9487  -12.8510
            17  C1b C     8.6655  -12.4302
            18  C1b C     9.3850  -12.8372
            19  C1b C    10.0984  -12.4164
            20  C1b C    10.8255  -12.8234
            21  C1a C    11.5348  -12.4026
            22  O1a O     1.4702  -11.6818
            23  C5a C     0.0250  -10.8667
            24  R   R     0.7362  -10.4486
            25  O5a O    -0.6927  -10.4598
BOND        24
            1     2   5 1
            2     2   6 1 #Up
            3     4   7 1
            4     5   8 1
            5     8   9 1
            6     9  10 1
            7    10  11 1
            8    11  12 1
            9    12  13 1
            10   13  14 1
            11   14  15 1
            12   15  16 1
            13   16  17 1
            14   17  18 1
            15   18  19 1
            16   19  20 1
            17   20  21 1
            18    5  22 1 #Down
            19    1   2 1
            20    3  23 1
            21    1   3 1 #Down
            22   23  24 1
            23    1   4 1
            24   23  25 2


entry: C12147
name: --- - L-Threonine O-3-phosphate - L-Threonine phosphate
formula: C4H10NO6P
kcf:
ATOM        12
            1   C1c C     4.4120  -12.3186
            2   C1c C     5.1464  -11.9290
            3   C6a C     3.7223  -11.8807
            4   N1a N     4.3809  -13.1428
            5   C1a C     5.8464  -12.3738
            6   O2b O     5.1775  -11.1049
            7   O6a O     2.9878  -12.2669
            8   O6a O     3.7602  -11.0566
            9   P1b P     5.1708  -10.2792
            10  O1c O     5.9958  -10.2792
            11  O1c O     4.3458  -10.2750
            12  O3b O     5.1667   -9.4542
BOND        11
            1     2   5 1
            2     2   6 1 #Down
            3     3   7 1
            4     3   8 2
            5     6   9 1
            6     1   2 1
            7     9  10 1
            8     1   3 1
            9     9  11 1
            10    1   4 1 #Down
            11    9  12 2


entry: C12148
name: --- - Stigmatellin A - Stigmatellin
formula: C30H42O7
kcf:
ATOM        37
            1   C8y C     2.3875   -4.5833
            2   C8y C     2.3833   -3.7541
            3   O2x O     3.0999   -3.3380
            4   C8y C     3.8206   -3.7469
            5   C8y C     3.8247   -4.5761
            6   C8y C     3.1083   -4.9964
            7   C8x C     0.9583   -4.5833
            8   C8y C     0.9583   -3.7541
            9   C8y C     1.6787   -3.3416
            10  C8y C     1.6787   -5.0000
            11  O5x O     3.1124   -5.8255
            12  C1a C     4.5455   -4.9892
            13  C1b C     4.5333   -3.3375
            14  C1b C     5.2500   -3.7458
            15  C1c C     5.9666   -3.3333
            16  C1c C     6.6833   -3.7416
            17  C1c C     7.4000   -3.3291
            18  C1c C     8.1125   -3.7375
            19  C2b C     8.8291   -3.3250
            20  C2b C     9.5458   -3.7333
            21  C2b C    10.2625   -3.3208
            22  C2b C    10.9791   -3.7291
            23  C2c C    11.6958   -3.3166
            24  C2b C    12.4125   -3.7250
            25  C1a C    13.1250   -3.3125
            26  C1a C     5.9648   -2.5042
            27  C1a C     7.3982   -2.5000
            28  O2a O     8.1143   -4.5667
            29  O2a O     6.6851   -4.5708
            30  C1a C     7.4047   -4.9860
            31  C1a C     8.8291   -4.9875
            32  C1a C    11.6940   -2.4875
            33  O2a O     1.6805   -5.8291
            34  O1a O     1.6816   -2.5125
            35  O2a O     0.2399   -3.3413
            36  C1a C    -0.4789   -3.7534
            37  C1a C     0.9628   -6.2432
BOND        38
            1    17  18 1
            2     8   9 2
            3    18  19 1
            4     9   2 1
            5    19  20 2
            6     1  10 1
            7    20  21 1
            8    10   7 2
            9    21  22 2
            10    4   5 2
            11   22  23 1
            12    6  11 2
            13   23  24 2
            14    5   6 1
            15   24  25 1
            16    5  12 1
            17   15  26 1 #Down
            18    6   1 1
            19   17  27 1 #Down
            20    4  13 1
            21   18  28 1 #Down
            22   16  29 1 #Up
            23   13  14 1
            24   29  30 1
            25    1   2 2
            26   28  31 1
            27   14  15 1
            28   23  32 1
            29    2   3 1
            30   10  33 1
            31   15  16 1
            32    9  34 1
            33    3   4 1
            34    8  35 1
            35   16  17 1
            36   35  36 1
            37    7   8 1
            38   33  37 1


entry: C12149
name: --- - Stigmatellin X
formula: C28H38O6
kcf:
ATOM        34
            1   C8y C     6.3167   -7.6333
            2   C8y C     6.3125   -6.8042
            3   O2x O     7.0290   -6.3881
            4   C8y C     7.7498   -6.7970
            5   C8y C     7.7539   -7.6261
            6   C8y C     7.0374   -8.0464
            7   C8x C     4.8833   -7.6333
            8   C8y C     4.8833   -6.8042
            9   C8x C     5.6037   -6.3917
            10  C8y C     5.6037   -8.0500
            11  O5x O     7.0415   -8.8756
            12  C1a C     8.4747   -8.0392
            13  C1b C     8.4625   -6.3875
            14  C1b C     9.1750   -6.7959
            15  C1c C     9.8916   -6.3834
            16  C1c C    10.6083   -6.7917
            17  C1c C    11.3250   -6.3792
            18  C1c C    12.0416   -6.7875
            19  C2b C    12.7583   -6.3750
            20  C2b C    13.4750   -6.7834
            21  C2b C    14.1875   -6.3709
            22  C2b C    14.9041   -6.7792
            23  C2c C    15.6208   -6.3667
            24  C2b C    16.3375   -6.7750
            25  C1a C    17.0541   -6.3625
            26  C1a C     9.8898   -5.5542
            27  C1a C    11.3232   -5.5500
            28  O2a O    12.0434   -7.6166
            29  O2a O    10.6101   -7.6208
            30  C1a C    11.3297   -8.0359
            31  C1a C    12.7583   -8.0375
            32  C1a C    15.6190   -5.5375
            33  O1a O     5.6055   -8.8792
            34  O1a O     4.1649   -6.3913
BOND        35
            1     3   4 1
            2    16  17 1
            3     7   8 1
            4    17  18 1
            5     8   9 2
            6    18  19 1
            7     9   2 1
            8    19  20 2
            9     1  10 1
            10   20  21 1
            11   10   7 2
            12   21  22 2
            13    4   5 2
            14   22  23 1
            15    6  11 2
            16   23  24 2
            17    5   6 1
            18   24  25 1
            19    5  12 1
            20   15  26 1 #Down
            21    6   1 1
            22   17  27 1 #Down
            23    4  13 1
            24   18  28 1 #Down
            25   16  29 1 #Up
            26   13  14 1
            27   29  30 1
            28    1   2 2
            29   28  31 1
            30   14  15 1
            31   23  32 1
            32    2   3 1
            33   10  33 1
            34   15  16 1
            35    8  34 1


entry: C12150
name: --- - Stigmatellin Y
formula: C29H40O6
kcf:
ATOM        35
            1   C8y C     4.6666   -9.0917
            2   C8y C     4.6625   -8.2625
            3   O2x O     5.3791   -7.8464
            4   C8y C     6.0998   -8.2552
            5   C8y C     6.1040   -9.0844
            6   C8y C     5.3874   -9.5048
            7   C8x C     3.2333   -9.0917
            8   C8y C     3.2333   -8.2625
            9   C8x C     3.9537   -7.8500
            10  C8y C     3.9537   -9.5084
            11  O5x O     5.3916  -10.3338
            12  C1a C     6.8246   -9.4975
            13  C1b C     6.8125   -7.8458
            14  C1b C     7.5250   -8.2541
            15  C1c C     8.2417   -7.8416
            16  C1c C     8.9584   -8.2500
            17  C1c C     9.6750   -7.8375
            18  C1c C    10.3917   -8.2458
            19  C2b C    11.1084   -7.8333
            20  C2b C    11.8250   -8.2416
            21  C2b C    12.5417   -7.8291
            22  C2b C    13.2542   -8.2375
            23  C2c C    13.9709   -7.8250
            24  C2b C    14.6875   -8.2333
            25  C1a C    15.4042   -7.8208
            26  C1a C     8.2399   -7.0125
            27  C1a C     9.6732   -7.0084
            28  O2a O    10.3935   -9.0750
            29  O2a O     8.9602   -9.0792
            30  C1a C     9.6797   -9.4943
            31  C1a C    11.1084   -9.4959
            32  C1a C    13.9691   -6.9959
            33  O2a O     3.9556  -10.3375
            34  O1a O     2.5149   -7.8496
            35  C1a C     3.2378  -10.7516
BOND        36
            1    16  17 1
            2     7   8 1
            3    17  18 1
            4     8   9 2
            5    18  19 1
            6     9   2 1
            7    19  20 2
            8     1  10 1
            9    20  21 1
            10   10   7 2
            11   21  22 2
            12    4   5 2
            13   22  23 1
            14    6  11 2
            15   23  24 2
            16    5   6 1
            17   24  25 1
            18    5  12 1
            19   15  26 1 #Down
            20    6   1 1
            21   17  27 1 #Down
            22    4  13 1
            23   18  28 1 #Down
            24   16  29 1 #Up
            25   13  14 1
            26   29  30 1
            27    1   2 2
            28   28  31 1
            29   14  15 1
            30   23  32 1
            31    2   3 1
            32   10  33 1
            33   15  16 1
            34    8  34 1
            35    3   4 1
            36   33  35 1


entry: C12151
name: --- - Mycolactone
formula: C44H70O9
kcf:
ATOM        53
            1   C1y C    11.3750  -15.5375
            2   O7a O    11.3709  -16.3667
            3   C7a C    12.0875  -16.7828
            4   C2b C    12.8081  -16.3739
            5   C1a C    12.8123  -15.5447
            6   C1y C    12.0958  -15.1244
            7   C1c C     9.2459  -12.6333
            8   C1a C     8.5292  -13.0458
            9   O7x O     8.5245  -13.8748
            10  C7x C     9.2365  -14.2913
            11  O7x O     9.9573  -13.8830
            12  C1y C     9.9620  -13.0540
            13  C1x C     9.2245  -15.1123
            14  C1x C     9.9407  -15.5329
            15  C1x C    10.6614  -15.1204
            16  C1a C    10.6661  -14.2915
            17  C2y C    11.3875  -13.8833
            18  C1x C    12.1037  -14.2998
            19  C1x C    10.6792  -12.6374
            20  C2x C    11.3953  -13.0581
            21  C1b C     9.2500  -11.8042
            22  C2b C    10.6873  -11.8114
            23  C2c C     9.9708  -11.3953
            24  C2b C    13.5209  -16.7792
            25  C2c C    14.2334  -16.3667
            26  C2b C    14.9501  -16.7750
            27  C2c C    15.6667  -16.3625
            28  C2b C    16.3834  -16.7708
            29  C2b C    17.1001  -16.3583
            30  C2b C    17.8167  -16.7667
            31  C2c C    18.5334  -16.3542
            32  C2b C    19.2501  -16.7625
            33  C1c C    19.9626  -16.3500
            34  C1c C    20.6792  -16.7583
            35  C1b C    21.3959  -16.3458
            36  C1c C    22.1126  -16.7542
            37  C1a C    22.8292  -16.3417
            38  C1c C    11.4000  -11.3958
            39  C1c C    12.1167  -11.8042
            40  C1b C    12.8333  -11.3917
            41  C1c C    13.5500  -11.8000
            42  C1a C    14.2667  -11.3875
            43  C1a C     9.9750  -10.5661
            44  C1a C    11.3959  -10.5666
            45  O1a O    12.1126  -12.6333
            46  O1a O    13.5518  -12.6291
            47  O7a O    12.0833  -17.6119
            48  C1a C    14.2316  -15.5375
            49  C1a C    15.6649  -15.5333
            50  C1a C    18.5316  -15.5250
            51  O1a O    20.6810  -17.5874
            52  O1a O    22.1144  -17.5833
            53  O1a O    19.9816  -15.4916
BOND        53
            1    26  27 1
            2    10  13 1
            3    27  28 2
            4    13  14 1
            5    28  29 1
            6    14  15 1
            7    29  30 2
            8     6   5 1 #Down
            9    30  31 1
            10    6   1 1
            11   31  32 2
            12   17  16 1
            13   32  33 1
            14   15   1 1
            15   33  34 1
            16    6  18 1
            17   34  35 1
            18   18  17 1
            19   35  36 1
            20    7   8 1 #Up
            21   36  37 1
            22    9  10 2
            23   22  38 1
            24   19  12 1
            25   38  39 1
            26   17  20 2
            27   39  40 1
            28   20  19 1
            29   40  41 1
            30   10  11 1
            31   41  42 1
            32   11  12 1
            33   23  43 1
            34   12   7 1
            35   38  44 1 #Up
            36   21   7 1
            37   39  45 1 #Up
            38   22  23 2
            39   41  46 1 #Up
            40   23  21 1
            41    3  47 2
            42   25  48 1
            43    4  24 2
            44   27  49 1
            45    1   2 1 #Up
            46   31  50 1
            47   24  25 1
            48   34  51 1 #Down
            49    2   3 1
            50   36  52 1 #Down
            51   25  26 2
            52    3   4 1
            53   33  53 1 #Down


entry: C12152
name: --- - Niddamycin
formula: C39H63NO14
kcf:
ATOM        54
            1   C1y C     6.5838   -8.5446
            2   C1y C     7.2606   -8.9405
            3   O2a O     5.9098   -8.9405
            4   C1y C     6.5838   -7.7671
            5   C1y C     7.9448   -8.5446
            6   N1c N     7.2606   -9.7222
            7   C1y C     5.2365   -9.3296
            8   O2x O     7.2606   -7.3780
            9   C1a C     5.9133   -7.3780
            10  C1y C     7.9448   -7.7671
            11  O1a O     8.6223   -8.9405
            12  C1a C     7.9379  -10.1106
            13  C1a C     6.5873  -10.1106
            14  C1x C     5.2365  -10.1071
            15  O2x O     4.5522   -8.9405
            16  O2a O     8.9348   -6.4681
            17  C1z C     4.5522  -10.5030
            18  C1y C     3.8754   -9.3296
            19  C1y C     7.5978   -5.2319
            20  C1y C     3.8754  -10.1071
            21  C1a C     4.0245  -11.2495
            22  O1a O     5.1013  -11.3468
            23  C1a C     3.2049   -8.9405
            24  C1y C     7.5944   -4.4296
            25  C1y C     6.9067   -5.6383
            26  O7a O     3.2049  -10.5030
            27  C1x C     6.8963   -4.0371
            28  C1b C     8.2642   -4.0336
            29  C1y C     6.9101   -6.4405
            30  O2a O     6.2258   -5.2526
            31  C1y C     6.8963   -3.2493
            32  C4a C     8.9451   -4.4193
            33  C1x C     6.2120   -6.8434
            34  O1a O     7.5910   -6.8289
            35  C5x C     6.2085   -2.8602
            36  C1a C     7.5696   -2.8568
            37  O4a O     9.6184   -4.0233
            38  C7x C     5.5034   -6.4509
            39  C2x C     5.5352   -3.2493
            40  O5x O     6.2085   -2.0832
            41  O7x O     4.7957   -6.8400
            42  O7x O     5.5034   -5.6693
            43  C2x C     5.5352   -4.0371
            44  C1y C     4.0976   -6.4157
            45  C2x C     4.8440   -4.4296
            46  C1x C     4.0873   -5.5892
            47  C1a C     3.4098   -6.7909
            48  C2x C     4.8336   -5.2215
            49  C1a C     6.2195   -4.4746
            50  C7a C     2.5307  -10.1205
            51  C1c C     1.8601  -10.5164
            52  O7a O     2.5229   -9.3462
            53  C1a C     1.1859  -10.1381
            54  C1a C     1.8679  -11.2949
BOND        56
            1     4   8 1
            2     4   9 1 #Up
            3     5  10 1
            4     5  11 1 #Down
            5     6  12 1
            6     6  13 1
            7     7  14 1
            8     7  15 1
            9    10  16 1 #Up
            10   14  17 1
            11   15  18 1
            12   19  16 1 #Down
            13   17  20 1
            14   17  21 1 #Down
            15   17  22 1 #Up
            16   18  23 1 #Down
            17   19  24 1
            18   19  25 1
            19   20  26 1 #Up
            20   24  27 1
            21   24  28 1 #Down
            22   25  29 1
            23   25  30 1 #Down
            24   27  31 1
            25   28  32 1
            26   29  33 1
            27   29  34 1 #Down
            28   31  35 1
            29   31  36 1 #Down
            30   32  37 2
            31   33  38 1
            32   35  39 1
            33   35  40 2
            34   38  41 1
            35   38  42 2
            36   39  43 2
            37   41  44 1
            38   43  45 1
            39   44  46 1
            40   44  47 1 #Down
            41   45  48 2
            42    8  10 1
            43   18  20 1
            44   46  48 1
            45   30  49 1
            46    1   2 1
            47   26  50 1
            48    1   3 1 #Down
            49   50  51 1
            50    1   4 1
            51   50  52 2
            52    2   5 1
            53   51  53 1
            54    2   6 1 #Up
            55    7   3 1 #Up
            56   51  54 1


entry: C12153
name: --- - Epothilone A
formula: C26H39NO6S
kcf:
ATOM        34
            1   C8y C    12.0695  -44.1874
            2   C8x C    12.0695  -43.3583
            3   C2b C    12.7833  -44.6000
            4   C2c C    13.5000  -44.1833
            5   C1y C    14.2166  -44.6000
            6   C1x C    14.9333  -44.1833
            7   C1y C    14.9323  -43.3542
            8   C1y C    15.6416  -42.9375
            9   C1x C    16.3583  -43.3500
            10  C1x C    17.0791  -42.9333
            11  C1x C    17.7916  -43.3458
            12  C1y C    17.7943  -44.1749
            13  C1y C    18.5143  -44.5893
            14  C1y C    18.5169  -45.4185
            15  C5x C    17.7995  -45.8333
            16  C1z C    17.0838  -45.4231
            17  C1y C    16.3623  -45.8379
            18  C1x C    15.6423  -45.4277
            19  C7x C    14.9292  -45.8424
            20  O7x O    14.2092  -45.4322
            21  O7x O    14.9318  -46.6715
            22  O1a O    19.2315  -44.1704
            23  O5x O    17.8022  -46.6624
            24  C1a C    19.2368  -45.8288
            25  C1a C    13.5000  -43.3542
            26  O1a O    16.3649  -46.6670
            27  C1a C    17.7124  -44.9875
            28  C1a C    16.4499  -45.0000
            29  C1a C     9.9624  -43.7749
            30  C8y C    10.7958  -43.7749
            31  N5x N    11.2807  -44.4424
            32  S2x S    11.2807  -43.0992
            33  C1a C    16.9875  -44.3833
            34  O2x O    14.9250  -42.5292
BOND        36
            1    18  19 1
            2     9  10 1
            3    19  20 1
            4     1   3 1
            5    19  21 2
            6    10  11 1
            7    13  22 1 #Down
            8     5   6 1
            9    15  23 2
            10   11  12 1
            11   14  24 1 #Up
            12    1   2 2
            13    4  25 1
            14   12  13 1
            15    6   7 1
            16   17  26 1 #Up
            17    5  20 1
            18   13  14 1
            19   16  27 1
            20    3   4 2
            21   16  28 1
            22   14  15 1
            23    7   8 1
            24   29  30 1
            25   15  16 1
            26   30  31 2
            27   32  30 1
            28    2  32 1
            29    1  31 1
            30   16  17 1
            31   12  33 1 #Up
            32    8   9 1
            33    7  34 1
            34    8  34 1
            35   17  18 1
            36    5   4 1 #Down


entry: C12154
name: --- - Epothilone B
formula: C27H41NO6S
kcf:
ATOM        35
            1   C8y C    22.9528  -43.9541
            2   C8x C    22.9528  -43.1250
            3   C2b C    23.6666  -44.3667
            4   C2c C    24.3833  -43.9500
            5   C1y C    25.0999  -44.3667
            6   C1x C    25.8166  -43.9500
            7   C1y C    25.8156  -43.1209
            8   C1z C    26.5249  -42.7042
            9   C1x C    27.2416  -43.1167
            10  C1x C    27.9624  -42.7000
            11  C1x C    28.6749  -43.1125
            12  C1y C    28.6776  -43.9416
            13  C1y C    29.3976  -44.3560
            14  C1y C    29.4002  -45.1852
            15  C5x C    28.6828  -45.6000
            16  C1z C    27.9671  -45.1898
            17  C1y C    27.2456  -45.6046
            18  C1x C    26.5256  -45.1944
            19  C7x C    25.8125  -45.6091
            20  O7x O    25.0925  -45.1989
            21  O7x O    25.8151  -46.4382
            22  O1a O    30.1148  -43.9371
            23  O5x O    28.6855  -46.4291
            24  C1a C    30.1201  -45.5955
            25  C1a C    24.3833  -43.1209
            26  O1a O    27.2482  -46.4337
            27  C1a C    28.5957  -44.7542
            28  C1a C    27.3332  -44.7667
            29  C1a C    20.8457  -43.5416
            30  C8y C    21.6791  -43.5416
            31  N5x N    22.1640  -44.2091
            32  S2x S    22.1640  -42.8659
            33  C1a C    27.8708  -44.1500
            34  O2x O    25.8083  -42.2958
            35  C1a C    26.9292  -41.9875
BOND        37
            1    18  19 1
            2     9  10 1
            3    19  20 1
            4     1   3 1
            5    19  21 2
            6    10  11 1
            7    13  22 1 #Down
            8     5   6 1
            9    15  23 2
            10   11  12 1
            11   14  24 1 #Up
            12    1   2 2
            13    4  25 1
            14   12  13 1
            15    6   7 1
            16   17  26 1 #Up
            17    5  20 1
            18   13  14 1
            19   16  27 1
            20    3   4 2
            21   16  28 1
            22   14  15 1
            23    7   8 1
            24   29  30 1
            25   15  16 1
            26   30  31 2
            27   32  30 1
            28    2  32 1
            29    1  31 1
            30   16  17 1
            31   12  33 1 #Up
            32    8   9 1
            33    7  34 1
            34    8  34 1
            35   17  18 1
            36    8  35 1 #Up
            37    5   4 1 #Down


entry: C12155
name: --- - Nystatin A1
formula: C47H75NO17
kcf:
ATOM        65
            1   O2x O    13.1830   -3.7961
            2   C1y C    12.4650   -3.3825
            3   C1y C    13.8968   -3.3825
            4   C1y C    12.4615   -2.5556
            5   C1y C    13.8968   -2.5556
            6   C1y C    13.1830   -2.1420
            7   O1a O    11.7477   -2.1455
            8   O1a O    14.6106   -2.1420
            9   N1a N    13.1830   -1.3151
            10  O2a O    11.7516   -3.7969
            11  C1a C    14.6116   -3.7944
            12  C1y C    12.4620   -5.8609
            13  C1y C    13.1799   -6.2779
            14  O2x O    11.7413   -6.2745
            15  C1x C    12.4620   -5.0374
            16  C1y C    13.1799   -7.1014
            17  C6a C    13.8971   -5.8643
            18  C1z C    11.7413   -7.1014
            19  C1y C    11.7482   -4.6238
            20  C1x C    12.4620   -7.5150
            21  O1a O    13.8936   -7.5184
            22  C1x C    11.0309   -7.5115
            23  O1a O    11.7378   -7.9285
            24  C2x C    11.0378   -5.0305
            25  C1y C    10.3171   -7.0980
            26  C2x C    10.3240   -4.6204
            27  C1y C     9.5991   -7.5081
            28  O1a O    10.3171   -6.2710
            29  C2x C     9.6102   -5.0228
            30  C1x C     8.8853   -7.0945
            31  C2x C     8.8922   -4.6094
            32  C1x C     8.1716   -7.5046
            33  C2x C     8.1784   -5.0194
            34  C1y C     7.4612   -7.0870
            35  C2x C     7.4681   -4.6059
            36  C1x C     6.7432   -7.4970
            37  C2x C     6.7543   -5.0159
            38  C1y C     6.0294   -7.0835
            39  C2x C     6.0363   -4.6025
            40  C1x C     5.3156   -7.4935
            41  O1a O     6.0294   -6.2565
            42  C1x C     5.3225   -5.0125
            43  C1y C     4.6018   -7.0801
            44  C1x C     4.6087   -4.5990
            45  C1x C     3.8874   -7.4901
            46  O1a O     4.6053   -6.2530
            47  C2x C     3.8984   -5.0091
            48  C7x C     3.1736   -7.0766
            49  C2x C     3.1770   -4.5956
            50  O7x O     2.4598   -7.4866
            51  O7x O     3.1736   -6.2496
            52  C2x C     2.4633   -5.0056
            53  C1y C     1.7460   -7.0732
            54  C2x C     1.7495   -4.5921
            55  C1y C     1.7460   -6.2461
            56  C1a C     1.0280   -7.4866
            57  C1y C     1.0280   -5.0056
            58  C1y C     1.0280   -5.8326
            59  C1a C     2.4633   -5.8326
            60  C1a C     0.3191   -4.5921
            61  O1a O     0.3191   -6.2461
            62  O1a O     7.4664   -6.2620
            63  O6a O    13.8976   -5.0393
            64  O6a O    14.6114   -6.2772
            65  O1a O     9.5965   -8.3331
BOND        67
            1     2   4 1
            2     3   5 1
            3     2  10 1 #Up
            4     3  11 1 #Up
            5     4   6 1
            6     4   7 1 #Up
            7    12  13 1
            8    12  14 1
            9    12  15 1
            10   13  16 1
            11   13  17 1 #Down
            12   14  18 1
            13   15  19 1
            14   16  20 1
            15   16  21 1 #Up
            16   18  22 1
            17   18  23 1 #Down
            18   19  10 1 #Down
            19   19  24 1
            20   22  25 1
            21   24  26 2
            22   25  27 1
            23   25  28 1 #Down
            24   26  29 1
            25   27  30 1
            26   29  31 2
            27   30  32 1
            28   31  33 1
            29   32  34 1
            30   33  35 2
            31   34  36 1
            32   35  37 1
            33   36  38 1
            34   37  39 2
            35   38  40 1
            36   38  41 1 #Down
            37   39  42 1
            38   40  43 1
            39   42  44 1
            40   43  45 1
            41   43  46 1 #Down
            42   44  47 1
            43   45  48 1
            44   47  49 2
            45   48  50 1
            46   48  51 2
            47   49  52 1
            48   50  53 1
            49   52  54 2
            50   53  55 1
            51   53  56 1 #Up
            52   54  57 1
            53   55  58 1
            54   55  59 1 #Up
            55   57  60 1 #Up
            56   58  61 1 #Down
            57   18  20 1
            58   57  58 1
            59    5   8 1 #Down
            60    6   9 1 #Up
            61   34  62 1 #Down
            62    5   6 1
            63   17  63 1
            64    1   2 1
            65   17  64 2
            66    1   3 1
            67   27  65 1 #Down


entry: C12156
name: --- - Nystatin A3
formula: C53H85NO20
kcf:
ATOM        74
            1   O2x O    13.6413  -14.7544
            2   C1y C    12.9233  -14.3408
            3   C1y C    14.3551  -14.3408
            4   C1y C    12.9198  -13.5139
            5   C1y C    14.3551  -13.5139
            6   C1y C    13.6413  -13.1003
            7   O1a O    12.2060  -13.1038
            8   O1a O    15.0689  -13.1003
            9   N1a N    13.6413  -12.2734
            10  O2a O    12.2099  -14.7552
            11  C1a C    15.0699  -14.7527
            12  C1x C    -0.6502  -17.1982
            13  C1y C    -1.3669  -17.6066
            14  C1y C    -1.3716  -18.4314
            15  C1y C    -0.6596  -18.8479
            16  O2x O     0.0571  -18.4396
            17  C1y C     0.0618  -17.6147
            18  O2a O     0.7775  -17.2044
            19  C1a C    -0.6643  -19.6729
            20  O1a O    -2.0892  -18.8358
            21  O1a O    -2.0850  -17.1900
            22  C1y C    12.9203  -16.8193
            23  C1y C    13.6383  -17.2362
            24  O2x O    12.1996  -17.2328
            25  C1x C    12.9203  -15.9957
            26  C1y C    13.6383  -18.0598
            27  C6a C    14.3555  -16.8227
            28  C1z C    12.1996  -18.0598
            29  C1y C    12.2065  -15.5822
            30  C1x C    12.9203  -18.4733
            31  O1a O    14.3520  -18.4767
            32  C1x C    11.4892  -18.4698
            33  O1a O    12.1961  -18.8868
            34  C2x C    11.4961  -15.9888
            35  C1y C    10.7754  -18.0564
            36  C2x C    10.7823  -15.5788
            37  C1y C    10.0574  -18.4664
            38  O1a O    10.7754  -17.2293
            39  C2x C    10.0685  -15.9811
            40  C1x C     9.3436  -18.0529
            41  C2x C     9.3505  -15.5677
            42  C1x C     8.6299  -18.4629
            43  C2x C     8.6367  -15.9777
            44  C1y C     7.9195  -18.0453
            45  C2x C     7.9264  -15.5642
            46  C1x C     7.2016  -18.4553
            47  C2x C     7.2126  -15.9742
            48  C1y C     6.4878  -18.0418
            49  C2x C     6.4947  -15.5608
            50  C1x C     5.7740  -18.4518
            51  O1a O     6.4878  -17.2148
            52  C1x C     5.7809  -15.9708
            53  C1y C     5.0602  -18.0384
            54  C1x C     5.0671  -15.5573
            55  C1x C     4.3457  -18.4484
            56  O1a O     5.0637  -17.2113
            57  C2x C     4.3568  -15.9674
            58  C7x C     3.6319  -18.0349
            59  C2x C     3.6353  -15.5539
            60  O7x O     2.9181  -18.4449
            61  O7x O     3.6319  -17.2079
            62  C2x C     2.9216  -15.9639
            63  C1y C     2.2043  -18.0315
            64  C2x C     2.2078  -15.5504
            65  C1y C     2.2043  -17.2044
            66  C1a C     1.4863  -18.4449
            67  C1y C     1.4863  -15.9639
            68  C1y C     1.4863  -16.7909
            69  C1a C     2.9216  -16.7909
            70  C1a C     0.7775  -15.5504
            71  O1a O     7.9247  -17.2203
            72  O6a O    14.3559  -15.9977
            73  O6a O    15.0697  -17.2356
            74  O1a O    10.0549  -19.2914
BOND        77
            1     3   5 1
            2     2  10 1 #Up
            3    13  14 1
            4    14  15 1
            5    15  16 1
            6    16  17 1
            7    17  12 1
            8    12  13 1
            9    18  17 1
            10   15  19 1 #Up
            11   14  20 1 #Down
            12   13  21 1 #Down
            13    3  11 1 #Up
            14    4   6 1
            15    4   7 1 #Up
            16    5   8 1 #Down
            17   22  23 1
            18   22  24 1
            19   22  25 1
            20   23  26 1
            21   23  27 1 #Down
            22   24  28 1
            23   25  29 1
            24   26  30 1
            25   26  31 1 #Up
            26   28  32 1
            27   28  33 1 #Down
            28   29  10 1 #Down
            29   29  34 1
            30   32  35 1
            31   34  36 2
            32   35  37 1
            33   35  38 1 #Down
            34   36  39 1
            35   37  40 1
            36   39  41 2
            37   40  42 1
            38   41  43 1
            39   42  44 1
            40   43  45 2
            41   44  46 1
            42   45  47 1
            43   46  48 1
            44   47  49 2
            45   48  50 1
            46   48  51 1 #Down
            47   49  52 1
            48   50  53 1
            49   52  54 1
            50   53  55 1
            51   53  56 1 #Down
            52   54  57 1
            53   55  58 1
            54   57  59 2
            55   58  60 1
            56   58  61 2
            57   59  62 1
            58   60  63 1
            59   62  64 2
            60   63  65 1
            61   63  66 1 #Up
            62   64  67 1
            63   65  68 1
            64   65  69 1 #Up
            65   67  70 1 #Up
            66   68  18 1 #Down
            67   28  30 1
            68   67  68 1
            69    6   9 1 #Up
            70    5   6 1
            71   44  71 1 #Down
            72    1   2 1
            73   27  72 1
            74    1   3 1
            75   27  73 2
            76    2   4 1
            77   37  74 1 #Down


entry: C12157
name: --- - Myxalamid S
formula: C25H41NO4
kcf:
ATOM        30
            1   C1a C    -3.8837   -2.0785
            2   C1c C    -3.0562   -2.0842
            3   C2b C    -2.6491   -2.8016
            4   C2c C    -1.8217   -2.8073
            5   C1c C    -1.4104   -3.5205
            6   C1c C    -0.5830   -3.5262
            7   C2b C    -0.1759   -4.2435
            8   C2c C     0.6516   -4.2492
            9   C2b C     1.0628   -4.9666
            10  C2b C     1.8903   -4.9723
            11  C1c C     2.2974   -5.6897
            12  C1b C     3.1248   -5.6954
            13  C1a C    -2.6395   -1.3680
            14  C1a C    -1.4008   -2.0911
            15  O1a O    -1.8313   -4.2366
            16  C1a C    -0.1662   -2.8142
            17  C1a C     1.0725   -3.5331
            18  O1a O     1.8765   -6.4059
            19  C2b C     3.5333   -4.9750
            20  C2b C     4.3583   -4.9750
            21  C2b C     4.7667   -4.2583
            22  C2c C     5.5917   -4.2583
            23  C5a C     6.0000   -3.5417
            24  N1b N     6.8250   -3.5417
            25  C1c C     7.2375   -2.8292
            26  C1b C     8.0625   -2.8292
            27  O1a O     8.4708   -2.1125
            28  C1a C     6.0095   -4.9763
            29  O5a O     5.5864   -2.8279
            30  C1a C     6.8197   -2.1112
BOND        29
            1     7   8 2
            2     6  16 1 #Down
            3     8  17 1
            4     8   9 1
            5    11  18 1
            6     4   5 1
            7    12  19 1
            8     9  10 2
            9    19  20 2
            10    2   3 1
            11   20  21 1
            12   10  11 1
            13   21  22 2
            14    5   6 1
            15   22  23 1
            16   11  12 1
            17   23  24 1
            18    1   2 1
            19   24  25 1
            20    2  13 1
            21   25  26 1
            22    6   7 1
            23   26  27 1
            24    4  14 1
            25   22  28 1
            26    3   4 2
            27   23  29 2
            28    5  15 1 #Up
            29   25  30 1 #Up


entry: C12158
name: --- - Myxalamid A
formula: C26H41NO3
kcf:
ATOM        30
            1   C1b C    10.2913   -2.4952
            2   C1c C    11.1188   -2.5009
            3   C2b C    11.5259   -3.2182
            4   C2c C    12.3533   -3.2239
            5   C1c C    12.7646   -3.9413
            6   C1c C    13.5920   -3.9470
            7   C2b C    13.9991   -4.6644
            8   C2c C    14.8266   -4.6701
            9   C2b C    15.2378   -5.3875
            10  C2b C    16.0653   -5.3932
            11  C2b C    16.4724   -6.1105
            12  C2b C    17.2998   -6.1162
            13  C1a C    11.5355   -1.7847
            14  C1a C    12.7742   -2.5077
            15  O1a O    12.3437   -4.6575
            16  C1a C    14.0088   -3.2308
            17  C1a C    15.2475   -3.9539
            18  C2b C    17.7083   -5.3958
            19  C2b C    18.5333   -5.3958
            20  C2b C    18.9417   -4.6792
            21  C2c C    19.7667   -4.6792
            22  C5a C    20.1792   -3.9625
            23  N1b N    21.0042   -3.9625
            24  C1c C    21.4125   -3.2458
            25  C1b C    22.2375   -3.2458
            26  O1a O    22.6500   -2.5292
            27  C1a C    20.1845   -5.3971
            28  O5a O    19.7614   -3.2445
            29  C1a C    20.9989   -2.5279
            30  C1a C     9.8796   -1.7737
BOND        29
            1     7   8 2
            2     6  16 1 #Down
            3     8  17 1
            4     8   9 1
            5    12  18 1
            6     4   5 1
            7    18  19 2
            8     9  10 2
            9    19  20 1
            10    2   3 1
            11   20  21 2
            12   10  11 1
            13   21  22 1
            14    5   6 1
            15   22  23 1
            16   11  12 2
            17   23  24 1
            18    1   2 1
            19   24  25 1
            20    2  13 1
            21   25  26 1
            22    6   7 1
            23   21  27 1
            24    4  14 1
            25   22  28 2
            26    3   4 2
            27   24  29 1 #Up
            28    5  15 1 #Up
            29    1  30 1


entry: C12159
name: --- - Myxalamid B
formula: C25H39NO3
kcf:
ATOM        29
            1   C1a C    25.2622   -2.3285
            2   C1c C    26.0896   -2.3342
            3   C2b C    26.4967   -3.0516
            4   C2c C    27.3242   -3.0573
            5   C1c C    27.7354   -3.7746
            6   C1c C    28.5629   -3.7803
            7   C2b C    28.9700   -4.4977
            8   C2c C    29.7974   -4.5034
            9   C2b C    30.2087   -5.2208
            10  C2b C    31.0361   -5.2265
            11  C2b C    31.4432   -5.9439
            12  C2b C    32.2706   -5.9496
            13  C1a C    26.5063   -1.6180
            14  C1a C    27.7451   -2.3411
            15  O1a O    27.3145   -4.4908
            16  C1a C    28.9796   -3.0642
            17  C1a C    30.2183   -3.7872
            18  C2b C    32.6792   -5.2292
            19  C2b C    33.5042   -5.2292
            20  C2b C    33.9125   -4.5125
            21  C2c C    34.7375   -4.5125
            22  C5a C    35.1458   -3.7958
            23  N1b N    35.9708   -3.7958
            24  C1c C    36.3833   -3.0792
            25  C1b C    37.2083   -3.0792
            26  O1a O    37.6167   -2.3625
            27  C1a C    35.1553   -5.2305
            28  O5a O    34.7322   -3.0779
            29  C1a C    35.9655   -2.3612
BOND        28
            1     5  15 1 #Up
            2     7   8 2
            3     6  16 1 #Down
            4     8  17 1
            5     8   9 1
            6    12  18 1
            7     4   5 1
            8    18  19 2
            9     9  10 2
            10   19  20 1
            11    2   3 1
            12   20  21 2
            13   10  11 1
            14   21  22 1
            15    5   6 1
            16   22  23 1
            17   11  12 2
            18   23  24 1
            19    1   2 1
            20   24  25 1
            21    2  13 1
            22   25  26 1
            23    6   7 1
            24   21  27 1
            25    4  14 1
            26   22  28 2
            27    3   4 2
            28   24  29 1 #Up


entry: C12160
name: --- - Myxalamid C
formula: C24H37NO3
kcf:
ATOM        28
            1   C1a C    -3.7587  -13.7910
            2   C1b C    -2.9312  -13.7967
            3   C2b C    -2.5241  -14.5141
            4   C2c C    -1.6967  -14.5198
            5   C1c C    -1.2854  -15.2371
            6   C1c C    -0.4580  -15.2428
            7   C2b C    -0.0509  -15.9560
            8   C2c C     0.7766  -15.9617
            9   C2b C     1.1878  -16.6791
            10  C2b C     2.0153  -16.6848
            11  C2b C     2.4224  -17.4022
            12  C2b C     3.2498  -17.4079
            13  C1a C    -1.2758  -13.8036
            14  O1a O    -1.7063  -15.9491
            15  C1a C    -0.0412  -14.5267
            16  C1a C     1.1975  -15.2497
            17  C2b C     3.6583  -16.6875
            18  C2b C     4.4833  -16.6875
            19  C2b C     4.8917  -15.9708
            20  C2c C     5.7167  -15.9708
            21  C5a C     6.1250  -15.2583
            22  N1b N     6.9500  -15.2583
            23  C1c C     7.3625  -14.5417
            24  C1b C     8.1875  -14.5417
            25  O1a O     8.5958  -13.8250
            26  C1a C     6.1345  -16.6888
            27  O5a O     5.7114  -14.5404
            28  C1a C     6.9447  -13.8237
BOND        27
            1     3   4 2
            2     6  15 1 #Down
            3     7   8 2
            4     8  16 1
            5    12  17 1
            6     8   9 1
            7    17  18 2
            8     4   5 1
            9    18  19 1
            10    9  10 2
            11   19  20 2
            12    2   3 1
            13   20  21 1
            14   10  11 1
            15   21  22 1
            16    5   6 1
            17   22  23 1
            18   11  12 2
            19   23  24 1
            20    1   2 1
            21   24  25 1
            22    4  13 1
            23   20  26 1
            24    6   7 1
            25   21  27 2
            26    5  14 1 #Up
            27   23  28 1 #Up


entry: C12161
name: --- - Myxalamid D
formula: C23H35NO3
kcf:
ATOM        27
            1   C1a C    12.6980  -13.8800
            2   C2b C    13.1092  -14.5974
            3   C2c C    13.9367  -14.6031
            4   C1c C    14.3438  -15.3205
            5   C1c C    15.1712  -15.3262
            6   C2b C    15.5825  -16.0394
            7   C2c C    16.4099  -16.0451
            8   C2b C    16.8170  -16.7625
            9   C2b C    17.6444  -16.7682
            10  C2b C    18.0557  -17.4855
            11  C2b C    18.8831  -17.4912
            12  C1a C    14.3534  -13.8869
            13  O1a O    13.9229  -16.0325
            14  C1a C    15.5921  -14.6100
            15  C1a C    16.8266  -15.3331
            16  C2b C    19.2875  -16.7708
            17  C2b C    20.1125  -16.7708
            18  C2b C    20.5208  -16.0542
            19  C2c C    21.3458  -16.0542
            20  C5a C    21.7583  -15.3417
            21  N1b N    22.5833  -15.3417
            22  C1c C    22.9917  -14.6250
            23  C1b C    23.8167  -14.6250
            24  O1a O    24.2292  -13.9083
            25  C1a C    21.7636  -16.7721
            26  O5a O    21.3405  -14.6237
            27  C1a C    22.5780  -13.9070
BOND        26
            1     5  14 1 #Down
            2     3   4 1
            3     7  15 1
            4     7   8 1
            5    11  16 1
            6    16  17 2
            7     8   9 2
            8    17  18 1
            9     4   5 1
            10   18  19 2
            11    9  10 1
            12   19  20 1
            13    2   3 2
            14   20  21 1
            15   10  11 2
            16   21  22 1
            17    5   6 1
            18   22  23 1
            19    3  12 1
            20   23  24 1
            21    1   2 1
            22   19  25 1
            23    4  13 1 #Up
            24   20  26 2
            25    6   7 2
            26   22  27 1 #Up


entry: C12162
name: --- - Crinine
formula: C16H17NO3
kcf:
ATOM        20
            1   C8x C    16.8662  -19.7167
            2   C8x C    16.8662  -18.0667
            3   C1x C    19.7196  -18.0814
            4   C1y C    19.7264  -17.2586
            5   C2x C    18.3012  -17.2469
            6   C2x C    19.0138  -16.8438
            7   C8y C    16.1529  -19.2985
            8   C8y C    16.1525  -18.4775
            9   O2x O    15.3715  -18.2242
            10  C1x C    14.8894  -18.8887
            11  O2x O    15.3723  -19.5526
            12  C8y C    17.5704  -18.4830
            13  C8y C    17.5747  -19.3120
            14  C1x C    18.2948  -19.7227
            15  N1y N    19.0106  -19.3045
            16  C1y C    19.0063  -18.4755
            17  C1z C    18.2862  -18.0647
            18  C1x C    18.9958  -17.6458
            19  C1x C    19.7208  -18.8875
            20  O1a O    20.4375  -16.8417
BOND        24
            1     7   8 1
            2     8   9 1
            3     9  10 1
            4    10  11 1
            5    11   7 1
            6     4   6 1
            7     5  17 1
            8     1  13 1
            9    12   2 1
            10    5   6 2
            11    2   8 2
            12   12  13 2
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 1
            17   17  12 1
            18   17  18 1 #Up
            19    7   1 2
            20   15  19 1 #Up
            21   16   3 1
            22    4  20 1 #Down
            23    3   4 1
            24   18  19 1


entry: C12163
name: --- - Powelline
formula: C17H19NO4
kcf:
ATOM        22
            1   C1z C    18.2624  -17.5212
            2   C8y C    17.5831  -17.9074
            3   C1y C    18.9314  -17.9178
            4   C1x C    18.9348  -17.1247
            5   C2x C    18.2693  -16.7419
            6   C8y C    17.5762  -18.6867
            7   C8x C    16.9072  -17.5143
            8   N1y N    18.9314  -18.6971
            9   C1x C    19.6107  -17.5350
            10  C1x C    19.6038  -18.3040
            11  C2x C    18.9486  -16.3626
            12  C8y C    16.9038  -19.0764
            13  C1x C    18.2520  -19.0833
            14  C8y C    16.2314  -17.9040
            15  C1y C    19.6210  -16.7557
            16  C8y C    16.2314  -18.6867
            17  O2a O    16.9003  -19.8557
            18  O2x O    15.4900  -17.6626
            19  O1a O    20.2934  -16.3592
            20  O2x O    15.4900  -18.9247
            21  C1a C    17.5727  -20.2454
            22  C1x C    15.0314  -18.2936
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 2
            11    6  12 1
            12    6  13 1
            13    7  14 2
            14    9  15 1
            15   12  16 2
            16   12  17 1
            17   14  18 1
            18   15  19 1 #Down
            19   16  20 1
            20   17  21 1
            21   18  22 1
            22    8  10 1 #Up
            23    8  13 1
            24   11  15 1
            25   14  16 1
            26   20  22 1


entry: C12164
name: --- - Hamayne - Bulbispermine
formula: C16H17NO4
kcf:
ATOM        21
            1   C1z C    17.5124  -13.5921
            2   C8y C    16.8414  -13.9783
            3   C1y C    18.1772  -13.9845
            4   C1y C    18.1806  -13.1997
            5   C2x C    17.5193  -12.8211
            6   C8y C    16.8345  -14.7492
            7   C8x C    16.1738  -13.5852
            8   N1y N    18.1772  -14.7596
            9   C1x C    18.8482  -13.6059
            10  C1x C    18.8413  -14.3707
            11  C2x C    18.1944  -12.4460
            12  C8x C    16.1704  -15.1348
            13  C1x C    17.5020  -15.1417
            14  C8y C    15.5022  -13.9749
            15  C1y C    18.8585  -12.8349
            16  C8y C    15.5022  -14.7492
            17  O2x O    14.7691  -13.7335
            18  O1a O    19.5225  -12.4426
            19  O2x O    14.7691  -14.9831
            20  C1x C    14.3147  -14.3603
            21  O1a O    19.7291  -13.5792
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 2
            11    6  12 1
            12    6  13 1
            13    7  14 2
            14    9  15 1
            15   12  16 2
            16   14  17 1
            17   15  18 1 #Down
            18   16  19 1
            19   17  20 1
            20    8  10 1 #Down
            21    8  13 1
            22   11  15 1
            23   14  16 1
            24   19  20 1
            25    4  21 1 #Up


entry: C12165
name: --- - 3-O-Acetylhamayne
formula: C18H19NO5
kcf:
ATOM        24
            1   C1z C     4.3416  -11.9796
            2   C8y C     3.6623  -12.3658
            3   C1y C     5.0106  -12.3762
            4   C1y C     5.0140  -11.5831
            5   C2x C     4.3485  -11.2003
            6   C8y C     3.6554  -13.1451
            7   C8x C     2.9864  -11.9727
            8   N1y N     5.0106  -13.1555
            9   C1x C     5.6899  -11.9934
            10  C1x C     5.6830  -12.7624
            11  C2x C     5.0278  -10.8210
            12  C8x C     2.9830  -13.5348
            13  C1x C     4.3312  -13.5417
            14  C8y C     2.3106  -12.3624
            15  C1y C     5.7002  -11.2141
            16  C8y C     2.3106  -13.1451
            17  O2x O     1.5692  -12.1210
            18  O7a O     6.3726  -10.8176
            19  O2x O     1.5692  -13.3831
            20  C1x C     1.1106  -12.7520
            21  C7a C     7.0521  -11.2017
            22  C1a C     7.7245  -10.8052
            23  O7a O     7.0593  -11.9822
            24  O1a O     6.1417  -11.5958
BOND        28
            1     1   5 1
            2     2   6 2
            3     2   7 1
            4     3   8 1
            5     3   9 1
            6     4  10 1
            7     5  11 2
            8     6  12 1
            9     6  13 1
            10    7  14 2
            11    9  15 1
            12   12  16 2
            13   14  17 1
            14   15  18 1 #Down
            15   16  19 1
            16   17  20 1
            17    8  10 1 #Down
            18    8  13 1
            19   11  15 1
            20   14  16 1
            21   19  20 1
            22    1   2 1
            23   18  21 1
            24    1   3 1
            25   21  22 1
            26    1   4 1 #Down
            27   21  23 2
            28    4  24 1 #Up


entry: C12166
name: --- - 1-O-Acetyllycorine
formula: C18H19NO5
kcf:
ATOM        24
            1   C1y C    18.3159  -18.7427
            2   C1y C    19.0228  -19.1634
            3   C8y C    17.6091  -19.1392
            4   C1y C    18.3228  -17.9185
            5   N1y N    19.0435  -19.9565
            6   C2y C    19.7504  -18.7427
            7   C8y C    17.6056  -19.9565
            8   C8x C    16.9091  -18.7323
            9   C1y C    19.0435  -17.5151
            10  O7a O    17.6056  -17.4806
            11  C1x C    18.3091  -20.3703
            12  C1x C    20.0366  -20.0737
            13  C1x C    20.3780  -19.3047
            14  C2x C    19.7504  -17.9358
            15  C8x C    16.8987  -20.3599
            16  C8y C    16.1987  -19.1358
            17  C7a C    17.6332  -16.6392
            18  C8y C    16.1884  -19.9461
            19  O2x O    15.4332  -18.8772
            20  C1a C    16.9125  -16.1978
            21  O7a O    18.3504  -16.2047
            22  O2x O    15.4228  -20.1875
            23  C1x C    14.9504  -19.5289
            24  O1a O    19.0545  -16.6902
BOND        28
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 2
            14    7  15 1
            15    8  16 2
            16   10  17 1
            17   15  18 2
            18   16  19 1
            19   17  20 1
            20   17  21 2
            21   18  22 1
            22   19  23 1
            23    7  11 1
            24    9  14 1
            25   12  13 1
            26   16  18 1
            27   22  23 1
            28    9  24 1 #Up


entry: C12167
name: --- - Cherylline
formula: C17H19NO3
kcf:
ATOM        21
            1   C8y C     5.6625   -6.4958
            2   C8y C     5.6625   -7.3250
            3   C8x C     6.3829   -7.7416
            4   C8x C     6.3829   -6.0833
            5   C8y C     7.0955   -6.4958
            6   C8y C     7.0955   -7.3250
            7   C1x C     7.8141   -7.7416
            8   N1y N     8.5286   -7.3250
            9   C1x C     8.5286   -6.4958
            10  C1y C     7.8141   -6.0833
            11  C8y C     7.8150   -5.2557
            12  C8x C     8.5295   -4.8391
            13  C8x C     8.5295   -4.0099
            14  C8y C     7.8150   -3.5974
            15  C8x C     7.0964   -4.0099
            16  C8x C     7.0964   -4.8391
            17  O1a O     7.8150   -2.7682
            18  C1a C     9.2473   -7.7416
            19  O1a O     4.9440   -7.7420
            20  O2a O     4.9440   -6.0830
            21  C1a C     4.2252   -6.4952
BOND        23
            1    10   5 1
            2     1   2 1
            3     2   3 2
            4     3   6 1
            5     5   4 1
            6     4   1 2
            7    11  12 1
            8    12  13 2
            9    13  14 1
            10   14  15 2
            11   15  16 1
            12   16  11 2
            13   10  11 1 #Down
            14    5   6 2
            15   14  17 1
            16    6   7 1
            17    8  18 1
            18    7   8 1
            19    2  19 1
            20    8   9 1
            21    1  20 1
            22    9  10 1
            23   20  21 1


entry: C12168
name: --- - Crinamidine
formula: C17H19NO5
kcf:
ATOM        23
            1   C8y C     8.1370  -10.2750
            2   C8x C     8.1370   -8.6583
            3   C8y C     8.8365   -9.0625
            4   C8y C     8.8330   -9.8708
            5   C1x C     9.5290  -10.2780
            6   N1y N    10.2328   -9.8769
            7   C1z C     9.5361   -8.6614
            8   C1y C    10.2328   -9.0703
            9   C1x C    10.9363   -8.6731
            10  C1y C    10.9430   -7.8669
            11  C1x C    10.2333   -8.2500
            12  C1x C    10.9292   -9.4667
            13  C8y C     7.4333   -9.8708
            14  C8y C     7.4370   -9.0666
            15  O2x O     6.6686   -8.8175
            16  C1x C     6.1991   -9.4695
            17  O2x O     6.6694  -10.1208
            18  O2a O     8.1292  -11.0833
            19  C1a C     8.8272  -11.4943
            20  O1a O    11.6375   -7.4542
            21  C1y C     9.5428   -7.8552
            22  C1y C    10.2460   -7.4544
            23  O2x O     9.5457   -7.0472
BOND        28
            1    21   7 1
            2     3   2 1
            3     7  11 1 #Up
            4     3   4 2
            5     6  12 1 #Up
            6    11  12 1
            7     4   5 1
            8     5   6 1
            9     6   8 1
            10    7   3 1
            11    2  14 2
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16   17  13 1
            17    1  18 1
            18   13   1 2
            19   18  19 1
            20    1   4 1
            21    7   8 1
            22   10  20 1 #Down
            23    8   9 1
            24    9  10 1
            25   10  22 1
            26   21  22 1
            27   21  23 1 #Up
            28   22  23 1 #Up


entry: C12169
name: --- - 1-Epideacetylbowdensine
formula: C17H21NO5
kcf:
ATOM        23
            1   C8y C    13.2037  -12.6417
            2   C8x C    13.2037  -11.0250
            3   C8y C    13.9032  -11.4292
            4   C8y C    13.8997  -12.2375
            5   C1x C    14.5999  -12.6447
            6   N1y N    15.2994  -12.2436
            7   C1z C    14.6069  -11.0281
            8   C1y C    15.2995  -11.4370
            9   C1x C    16.0029  -11.0397
            10  C1x C    16.0097  -10.2336
            11  C1x C    15.3000  -10.6167
            12  C1x C    15.9958  -11.8333
            13  C8y C    12.5042  -12.2375
            14  C8y C    12.5037  -11.4332
            15  O2x O    11.7352  -11.1842
            16  C1x C    11.2657  -11.8361
            17  O2x O    11.7361  -12.4875
            18  O2a O    13.1958  -13.4500
            19  C1a C    13.8938  -13.8609
            20  C1y C    14.6137  -10.2219
            21  C1y C    15.3127   -9.8252
            22  O1a O    13.9152   -9.8117
            23  O1a O    15.3193   -9.0128
BOND        27
            1    20   7 1
            2     3   2 1
            3     7  11 1 #Up
            4     3   4 2
            5     6  12 1 #Up
            6    11  12 1
            7     4   5 1
            8     5   6 1
            9     6   8 1
            10    7   3 1
            11    2  14 2
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16   17  13 1
            17    1  18 1
            18   13   1 2
            19   18  19 1
            20    1   4 1
            21    7   8 1
            22    8   9 1
            23   20  21 1
            24    9  10 1
            25   20  22 1 #Up
            26   10  21 1
            27   21  23 1 #Up


entry: C12170
name: --- - Zephyranthine
formula: C16H19NO4
kcf:
ATOM        21
            1   C1y C    17.6520  -18.9084
            2   C1y C    18.3727  -19.3118
            3   C8y C    16.9589  -19.3222
            4   C1y C    17.6451  -18.0843
            5   N1y N    18.4038  -20.1084
            6   C1y C    19.0900  -18.8774
            7   C8y C    16.9658  -20.1325
            8   C8x C    16.2451  -18.9222
            9   C1y C    18.3555  -17.6670
            10  O1a O    16.9210  -17.6601
            11  C1x C    17.6762  -20.5360
            12  C1x C    19.4038  -20.2050
            13  C1x C    19.7279  -19.4291
            14  C1x C    19.0727  -18.0739
            15  C8x C    16.2693  -20.5532
            16  C8y C    15.5452  -19.3429
            17  O1a O    18.3486  -16.8187
            18  C8y C    15.5555  -20.1498
            19  O2x O    14.7727  -19.1015
            20  O2x O    14.7865  -20.4084
            21  C1x C    14.3072  -19.7601
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Down
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    6  14 1
            14    7  15 1
            15    8  16 2
            16    9  17 1 #Down
            17   15  18 2
            18   16  19 1
            19   18  20 1
            20   19  21 1
            21    7  11 1
            22    9  14 1
            23   12  13 1
            24   16  18 1
            25   20  21 1


entry: C12171
name: --- - 1,2-O-Diacetylzephyranthine
formula: C20H23NO6
kcf:
ATOM        27
            1   C1y C    18.2728  -18.6542
            2   C1y C    18.9935  -19.0576
            3   C8y C    17.5797  -19.0680
            4   C1y C    18.2659  -17.8301
            5   N1y N    19.0246  -19.8542
            6   C1y C    19.7108  -18.6232
            7   C8y C    17.5866  -19.8783
            8   C8x C    16.8659  -18.6680
            9   C1y C    18.9763  -17.4128
            10  O7a O    17.5418  -17.4059
            11  C1x C    18.2970  -20.2818
            12  C1x C    20.0246  -19.9508
            13  C1x C    20.3487  -19.1749
            14  C1x C    19.6935  -17.8197
            15  C8x C    16.8901  -20.2990
            16  C8y C    16.1660  -19.0887
            17  O7a O    18.9694  -16.5645
            18  C8y C    16.1763  -19.8956
            19  O2x O    15.3935  -18.8473
            20  O2x O    15.4073  -20.1542
            21  C1x C    14.9280  -19.5059
            22  C7a C    19.6805  -16.1462
            23  C1a C    19.6738  -15.3212
            24  O7a O    20.3983  -16.5528
            25  C7a C    17.5470  -16.5809
            26  C1a C    16.8352  -16.1639
            27  O7a O    18.2641  -16.1729
BOND        31
            1     3   7 2
            2     3   8 1
            3     4   9 1
            4     4  10 1 #Down
            5     5  11 1
            6     5  12 1
            7     6  13 1
            8     6  14 1
            9     7  15 1
            10    8  16 2
            11    9  17 1 #Down
            12   15  18 2
            13   16  19 1
            14   18  20 1
            15   19  21 1
            16    7  11 1
            17    9  14 1
            18   12  13 1
            19   16  18 1
            20   20  21 1
            21   17  22 1
            22    1   2 1
            23   22  23 1
            24    1   3 1
            25   22  24 2
            26    1   4 1
            27   10  25 1
            28    2   5 1
            29   25  26 1
            30    2   6 1
            31   25  27 2


entry: C12172
name: --- - 11alpha-Hydroxygalanthamine
formula: C17H21NO4
kcf:
ATOM        22
            1   C8y C     3.0083   -4.4791
            2   C8x C     3.0083   -5.3041
            3   C8x C     3.7245   -5.7166
            4   C8y C     4.4365   -5.3041
            5   C8y C     4.4365   -4.4791
            6   C8y C     3.7245   -4.0666
            7   C1z C     5.1501   -4.0681
            8   C2x C     5.8642   -4.4812
            9   C2x C     6.5790   -4.0692
            10  C1y C     6.5796   -3.2442
            11  C1x C     5.8654   -2.8312
            12  C1y C     5.1507   -3.2431
            13  O2x O     4.0083   -3.0625
            14  C1x C     5.1513   -5.7161
            15  C1y C     5.1458   -4.8916
            16  C1x C     5.7291   -5.4750
            17  N1y N     5.5583   -6.4250
            18  O2a O     2.2940   -4.0663
            19  O1a O     7.2944   -2.8322
            20  C1a C     1.5750   -4.4708
            21  C1a C     5.6992   -7.2379
            22  O1a O     6.6042   -4.8833
BOND        25
            1    10  11 1
            2    11  12 1
            3    12   7 1
            4     5   7 1
            5     6   1 1
            6    12  13 1
            7     6  13 1
            8     4  14 1
            9     1   2 2
            10    7  15 1 #Up
            11    2   3 1
            12   15  16 1
            13    3   4 2
            14   14  17 1
            15   16  17 1
            16    4   5 1
            17    1  18 1
            18    5   6 2
            19   10  19 1 #Down
            20    7   8 1
            21   18  20 1
            22    8   9 2
            23   17  21 1
            24    9  10 1
            25   15  22 1 #Up


entry: C12173
name: --- - Norgalanthamine
formula: C16H19NO3
kcf:
ATOM        20
            1   C8y C    -1.1000   -3.3333
            2   C8x C    -1.1000   -4.1583
            3   C8x C    -0.3838   -4.5708
            4   C8y C     0.3282   -4.1583
            5   C8y C     0.3282   -3.3333
            6   C8y C    -0.3838   -2.9208
            7   C1z C     1.0418   -2.9223
            8   C2x C     1.7559   -3.3354
            9   C2x C     2.4707   -2.9234
            10  C1y C     2.4713   -2.0984
            11  C1x C     1.7571   -1.6854
            12  C1y C     1.0424   -2.0973
            13  O2x O    -0.1000   -1.9167
            14  C1x C     1.0430   -4.5703
            15  C1x C     1.0375   -3.7458
            16  C1x C     1.6208   -4.3292
            17  N1x N     1.4500   -5.2792
            18  O2a O    -1.8143   -2.9205
            19  O1a O     3.1861   -1.6864
            20  C1a C    -2.5333   -3.3250
BOND        23
            1     9  10 1
            2    10  11 1
            3    11  12 1
            4    12   7 1
            5     5   7 1
            6     6   1 1
            7    12  13 1
            8     6  13 1
            9     4  14 1
            10    1   2 2
            11    7  15 1 #Up
            12    2   3 1
            13   15  16 1
            14    3   4 2
            15   14  17 1
            16   16  17 1
            17    4   5 1
            18    1  18 1
            19    5   6 2
            20   10  19 1 #Down
            21    7   8 1
            22   18  20 1
            23    8   9 2


entry: C12174
name: --- - Haemanthidine - Hemanthidine
formula: C17H19NO5
kcf:
ATOM        23
            1   C1z C    17.2587  -13.9545
            2   C8y C    16.5891  -14.3415
            3   C1y C    17.9208  -14.3449
            4   C1y C    17.9380  -13.5511
            5   C2x C    17.2236  -13.1194
            6   C8y C    16.5891  -15.1147
            7   C8x C    15.9159  -13.9580
            8   N1y N    17.9208  -15.1181
            9   C1x C    18.5871  -13.9614
            10  C1x C    18.6043  -14.7036
            11  O1a O    19.5120  -14.0407
            12  C2x C    17.9208  -12.8056
            13  C1y C    17.2512  -15.4974
            14  C8x C    15.9228  -15.5009
            15  C8y C    15.2462  -14.3484
            16  C1y C    18.5871  -13.1884
            17  C8y C    15.2497  -15.1147
            18  O2x O    14.5180  -14.1097
            19  O2a O    19.2775  -12.7884
            20  O2x O    14.5214  -15.3491
            21  C1x C    14.0732  -14.7311
            22  C1a C    19.9643  -13.1815
            23  O1a O    17.2489  -16.2663
BOND        27
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     1   5 1
            5     2   6 2
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    4  11 1 #Up
            11    5  12 2
            12    6  13 1
            13    6  14 1
            14    7  15 2
            15    9  16 1
            16   14  17 2
            17   15  18 1
            18   16  19 1 #Up
            19   17  20 1
            20   18  21 1
            21   19  22 1
            22    8  10 1 #Down
            23    8  13 1
            24   12  16 1
            25   15  17 1
            26   20  21 1
            27   13  23 1


entry: C12176
name: --- - Proansamycin X
formula: C35H47NO10
kcf:
ATOM        46
            1   C2y C    15.9534  -15.7987
            2   C2y C    15.2694  -16.1903
            3   C2y C    15.9638  -15.0153
            4   C5x C    16.6223  -16.2006
            5   C2y C    14.5888  -15.7166
            6   C5x C    15.2694  -16.9771
            7   C5x C    16.6395  -14.6340
            8   C1y C    15.2901  -14.5823
            9   C2x C    17.3140  -15.8125
            10  O5x O    16.6154  -16.9875
            11  C1y C    14.6129  -14.9498
            12  O5x O    15.8217  -17.5377
            13  C2y C    17.3140  -15.0291
            14  O5x O    16.6499  -13.8437
            15  O1a O    15.3142  -13.8127
            16  C1a C    14.6026  -14.1630
            17  C2y C    12.5366  -16.9744
            18  N1x N    17.9981  -14.6478
            19  C2x C    12.5366  -16.1834
            20  C5x C    18.0050  -13.8644
            21  C1y C    13.2663  -15.7918
            22  C2y C    18.6848  -13.4859
            23  O5x O    17.3312  -13.4694
            24  C1y C    13.2870  -15.0256
            25  C2x C    18.6951  -12.7060
            26  C1y C    13.9599  -14.5444
            27  O1a O    12.5953  -14.6340
            28  C2x C    18.0291  -12.3040
            29  C1y C    13.9737  -13.7748
            30  C1a C    13.2766  -14.1492
            31  C2x C    17.3485  -12.6888
            32  C1y C    14.6543  -13.4073
            33  O1a O    13.2870  -13.3797
            34  C1y C    16.6775  -12.2867
            35  C1y C    14.6681  -12.6377
            36  C1a C    13.9634  -13.0156
            37  C1y C    16.0045  -12.6646
            38  C1a C    16.6706  -11.4965
            39  C1y C    15.3453  -12.2626
            40  O1a O    13.9737  -12.2350
            41  O1a O    15.9873  -13.4384
            42  C1a C    15.3418  -11.4690
            43  C1a C    19.3797  -13.9022
            44  C1a C    12.5583  -15.3875
            45  C1a C    11.9583  -17.5417
            46  O1a O    13.8875  -16.1125
BOND        48
            1     2   5 2
            2     2   6 1
            3     3   7 1
            4     3   8 1
            5     4   9 1
            6     4  10 2
            7     5  11 1
            8     6  12 2
            9     7  13 1
            10    7  14 2
            11    8  15 1
            12   11  16 1
            13   13  18 1
            14   17  19 2
            15   18  20 1
            16   19  21 1
            17   20  22 1
            18   20  23 2
            19   21  24 1
            20   22  25 2
            21   24  26 1
            22   24  27 1 #Down
            23   25  28 1
            24   26  29 1
            25   26  30 1 #Down
            26   28  31 2
            27   29  32 1
            28   29  33 1 #Up
            29   31  34 1
            30   32  35 1
            31   32  36 1 #Up
            32   34  37 1
            33   34  38 1 #Up
            34   35  39 1
            35   35  40 1 #Down
            36   37  41 1 #Down
            37   39  42 1 #Down
            38    8  11 1
            39    9  13 2
            40   37  39 1
            41   22  43 1
            42    1   2 1
            43   21  44 1
            44    1   3 2
            45   17  45 1
            46    1   4 1
            47    5  46 1
            48   17   6 1


entry: C12177
name: --- - Proansamitocin
formula: C25H33NO6
kcf:
ATOM        32
            1   C2y C    29.0830   -1.7654
            2   C2x C    28.2561   -1.7639
            3   C1y C    29.4883   -2.4808
            4   C1a C    29.4899   -1.0512
            5   C1y C    27.7250   -1.1318
            6   C1x C    30.3083   -2.4856
            7   O1a O    29.0781   -3.1847
            8   C1y C    27.7414   -0.1485
            9   C1a C    26.9398   -1.3826
            10  C5x C    30.7229   -1.7750
            11  C1x C    28.4533    0.2363
            12  N1x N    31.5463   -1.7799
            13  O5x O    30.3064   -1.0561
            14  C5x C    28.4304    1.0287
            15  C8y C    31.9532   -1.0727
            16  C1y C    29.1493    1.4382
            17  C8x C    31.9752   -0.2562
            18  C8x C    32.6569   -1.4967
            19  C2x C    29.8642    1.0169
            20  O2a O    29.1472    2.2687
            21  C8y C    32.6942    0.1465
            22  C8y C    33.3757   -1.1052
            23  C2x C    30.5831    1.4195
            24  C8x C    33.3943   -0.2852
            25  C1x C    32.7094    0.9699
            26  O1a O    34.0829   -1.5155
            27  C2x C    31.2902    0.9947
            28  C2y C    32.0055    1.3904
            29  C1a C    32.0070    2.2174
            30  O1a O    27.0208    0.2667
            31  O5x O    27.7112    1.4330
            32  C1a C    28.4292    2.6833
BOND        33
            1     1   4 1
            2     2   5 1
            3     3   6 1
            4     3   7 1 #Down
            5     5   8 1
            6     5   9 1 #Down
            7     6  10 1
            8     8  11 1
            9    10  12 1
            10   10  13 2
            11   11  14 1
            12   12  15 1
            13   14  16 1
            14   15  17 2
            15   15  18 1
            16   16  19 1
            17   16  20 1 #Down
            18   17  21 1
            19   18  22 2
            20   19  23 2
            21   21  24 2
            22   21  25 1
            23   22  26 1
            24   23  27 1
            25   25  28 1
            26   28  29 1
            27   22  24 1
            28   27  28 2
            29    8  30 1 #Up
            30    1   2 2
            31   14  31 2
            32    1   3 1
            33   20  32 1


entry: C12178
name: --- - 3-Epimacronine
formula: C18H21NO6
kcf:
ATOM        25
            1   C1z C     6.0125   -7.3375
            2   C1y C     6.7291   -6.9208
            3   C1x C     6.7245   -6.0913
            4   C1y C     6.0033   -5.6784
            5   C2x C     5.2866   -6.0992
            6   C2x C     5.2912   -6.9288
            7   C8x C     4.5787   -8.9958
            8   C8x C     4.5787   -7.3375
            9   C8y C     5.2949   -7.7542
            10  C8y C     5.2913   -8.5833
            11  C1z C     6.0082   -8.9988
            12  O2x O     6.7286   -8.5894
            13  C1y C     6.7321   -7.7603
            14  C8y C     3.8584   -8.5833
            15  C8y C     3.8608   -7.7525
            16  O2x O     3.0711   -7.4905
            17  C1x C     2.5833   -8.1621
            18  O2x O     3.0672   -8.8364
            19  O2a O     5.9988   -4.8493
            20  O1a O     5.4125   -9.5833
            21  O1a O     6.5916   -9.5833
            22  N1y N     7.5583   -6.9208
            23  C1x C     7.5542   -7.7500
            24  C1a C     8.1474   -6.3347
            25  C1a C     6.7150   -4.4328
BOND        29
            1    12  13 1
            2    13   1 1
            3     1   9 1 #Up
            4     1   2 1
            5    14   7 2
            6     7  10 1
            7     9   8 1
            8    14  15 1
            9    15  16 1
            10   16  17 1
            11   17  18 1
            12   18  14 1
            13    8  15 2
            14    4  19 1 #Up
            15    2   3 1
            16   11  20 1
            17    3   4 1
            18   11  21 1
            19    4   5 1
            20    5   6 2
            21    2  22 1
            22   13  23 1
            23    1   6 1
            24   22  23 1
            25    9  10 2
            26   22  24 1
            27   10  11 1
            28   11  12 1
            29   19  25 1


entry: C12179
name: --- - Tazettine
formula: C18H21NO5
kcf:
ATOM        24
            1   C1z C    17.6625  -14.3750
            2   C1y C    18.3750  -13.9583
            3   C1x C    18.3704  -13.1330
            4   C1y C    17.6533  -12.7242
            5   C2x C    16.9408  -13.1409
            6   C2x C    16.9454  -13.9663
            7   C8x C    16.2371  -16.0250
            8   C8x C    16.2371  -14.3750
            9   C8y C    16.9491  -14.7875
            10  C8y C    16.9455  -15.6125
            11  C1x C    17.6582  -16.0280
            12  O2x O    18.3745  -15.6186
            13  C1z C    18.3780  -14.7936
            14  C8y C    15.5209  -15.6125
            15  C8y C    15.5233  -14.7858
            16  O2x O    14.7378  -14.5280
            17  C1x C    14.2500  -15.1954
            18  O2x O    14.7339  -15.8656
            19  O2a O    17.6488  -11.8993
            20  N1y N    19.2000  -13.9583
            21  C1x C    19.1959  -14.7833
            22  C1a C    18.3609  -11.4828
            23  C1a C    19.7849  -13.3764
            24  O1a O    18.9584  -15.3750
BOND        28
            1     9  10 2
            2    10  11 1
            3    11  12 1
            4    12  13 1
            5    13   1 1
            6     1   9 1 #Up
            7     1   2 1
            8    14   7 2
            9     7  10 1
            10    9   8 1
            11   14  15 1
            12   15  16 1
            13   16  17 1
            14   17  18 1
            15   18  14 1
            16    8  15 2
            17    4  19 1 #Up
            18    2   3 1
            19    2  20 1
            20   13  21 1
            21    3   4 1
            22   20  21 1
            23    4   5 1
            24   19  22 1
            25    5   6 2
            26   20  23 1
            27    1   6 1
            28   13  24 1 #Up


entry: C12180
name: --- - (-)-8-Demethylmaritidine
formula: C16H19NO3
kcf:
ATOM        20
            1   C1z C    18.3254  -18.0837
            2   C8y C    17.6599  -18.4665
            3   C1y C    18.9875  -18.4699
            4   C1x C    19.0047  -17.6803
            5   C2x C    18.2944  -17.2527
            6   C8y C    17.6599  -19.2355
            7   C8x C    16.9909  -18.0872
            8   N1y N    18.9875  -19.2389
            9   C1x C    19.6496  -18.0906
            10  C1x C    19.6668  -18.8286
            11  C2x C    18.9875  -16.9389
            12  C1x C    18.3220  -19.6182
            13  C8x C    16.9978  -19.6217
            14  C8y C    16.3254  -18.4734
            15  C1y C    19.6496  -17.3217
            16  C8y C    16.3289  -19.2355
            17  O1a O    20.3358  -16.9217
            18  O1a O    15.6047  -19.4699
            19  O2a O    15.6577  -18.0910
            20  C1a C    14.9927  -18.4780
BOND        23
            1     1   3 1
            2     1   4 1 #Down
            3     1   5 1
            4     2   6 2
            5     2   7 1
            6     3   8 1
            7     3   9 1
            8     4  10 1
            9     5  11 2
            10    6  12 1
            11    6  13 1
            12    7  14 2
            13    9  15 1
            14   13  16 2
            15   15  17 1 #Up
            16   16  18 1
            17    8  10 1 #Down
            18    8  12 1
            19   11  15 1
            20   14  16 1
            21   14  19 1
            22    1   2 1
            23   19  20 1


entry: C12181
name: --- - Ismine
formula: C15H15NO3
kcf:
ATOM        19
            1   C8x C    17.2245  -18.3500
            2   C8x C    17.2245  -16.7000
            3   C8x C    20.0779  -16.7147
            4   C8x C    20.0847  -15.8919
            5   C8x C    19.3755  -15.4747
            6   C8x C    18.6595  -15.8802
            7   C8y C    16.5083  -17.9375
            8   C8y C    16.5064  -17.1122
            9   O2x O    15.7209  -16.8590
            10  C1x C    15.2375  -17.5278
            11  O2x O    15.7241  -18.1944
            12  C8y C    17.9330  -17.1125
            13  C8y C    17.9330  -17.9375
            14  C1b C    18.6475  -18.3500
            15  N1b N    19.3619  -17.9375
            16  C8y C    19.3619  -17.1125
            17  C8y C    18.6475  -16.7000
            18  C1a C    20.0764  -18.3500
            19  O1a O    18.6475  -19.1750
BOND        21
            1     1  13 2
            2    12   2 2
            3     7   8 2
            4     8   9 1
            5     9  10 1
            6    10  11 1
            7    11   7 1
            8    16   3 1
            9     3   4 2
            10    4   5 1
            11    5   6 2
            12    6  17 1
            13    2   8 1
            14   12  13 1
            15   13  14 1
            16   15  16 1
            17   16  17 2
            18   17  12 1
            19   15  18 1
            20    7   1 1
            21   14  19 1


entry: C12182
name: --- - Trisphaeridine - Trispheridine
formula: C14H9NO2
kcf:
ATOM        17
            1   C8x C     9.8995  -11.1958
            2   C8x C     9.8995   -9.5375
            3   C8x C    12.7696   -9.5522
            4   C8x C    12.7764   -8.7252
            5   C8x C    12.0630   -8.3038
            6   C8x C    11.3428   -8.7136
            7   C8y C     9.1833  -10.7792
            8   C8y C     9.1814   -9.9497
            9   O2x O     8.3918   -9.6965
            10  C1x C     7.9042  -10.3695
            11  O2x O     8.3949  -11.0402
            12  C8y C    10.6122   -9.9500
            13  C8y C    10.6122  -10.7792
            14  C8x C    11.3308  -11.1958
            15  N5x N    12.0494  -10.7792
            16  C8y C    12.0494   -9.9500
            17  C8y C    11.3308   -9.5375
BOND        20
            1     7   1 2
            2     1  13 1
            3    12   2 1
            4     7   8 1
            5     8   9 1
            6     9  10 1
            7    10  11 1
            8    11   7 1
            9    16   3 1
            10    3   4 2
            11    4   5 1
            12    5   6 2
            13    6  17 1
            14    2   8 2
            15   12  13 2
            16   13  14 1
            17   14  15 2
            18   15  16 1
            19   16  17 2
            20   17  12 1


entry: C12183
name: --- - Obliquine
formula: C26H28N2O5
kcf:
ATOM        33
            1   C1y C    17.8796  -17.5926
            2   C2x C    16.4383  -17.6236
            3   C8x C    15.7348  -18.0581
            4   C5x C    18.7314  -18.4064
            5   N1y N    18.7141  -17.5719
            6   C1x C    17.8624  -16.7581
            7   C2x C    16.4245  -16.7926
            8   C8x C    15.7762  -19.7064
            9   C8y C    15.0348  -18.4857
            10  C1a C    19.4245  -17.1339
            11  C1y C    17.1383  -16.3615
            12  C8y C    15.0520  -19.3029
            13  O2x O    14.2555  -18.2512
            14  O2a O    17.1072  -15.5270
            15  O2x O    14.2796  -19.5753
            16  C1x C    13.7900  -18.9236
            17  C1a C    17.8072  -15.0891
            18  C8y C    16.4579  -18.4542
            19  C8y C    16.4762  -19.2788
            20  C1x C    17.1994  -19.6752
            21  N1y N    17.9043  -19.2472
            22  C1y C    17.8861  -18.4226
            23  C1z C    17.1629  -18.0262
            24  C1b C    18.6277  -19.6438
            25  C1b C    18.6460  -20.4686
            26  C8y C    19.3694  -20.8652
            27  C8x C    19.3846  -21.6871
            28  C8x C    20.1080  -22.0837
            29  C8y C    20.8132  -21.6555
            30  C8x C    20.7949  -20.8307
            31  C8x C    20.0715  -20.4341
            32  O1a O    21.5366  -22.0521
            33  O5x O    19.3263  -18.9780
BOND        38
            1    13  16 1
            2    14  17 1
            3     4   5 1
            4     7  11 1
            5     9  12 1
            6    15  16 1
            7    23   1 1
            8    23   2 1
            9    18   3 1
            10   22   4 1
            11    1   5 1
            12   18  19 2
            13   19  20 1
            14   20  21 1
            15   21  22 1
            16   22  23 1
            17   23  18 1 #Up
            18    1   6 1
            19   21  24 1
            20    2   7 2
            21   24  25 1
            22   19   8 1
            23   25  26 1
            24    3   9 2
            25    5  10 1
            26    6  11 1
            27    8  12 2
            28    9  13 1
            29   26  27 2
            30   27  28 1
            31   28  29 2
            32   29  30 1
            33   30  31 2
            34   31  26 1
            35   11  14 1 #Up
            36   29  32 1
            37   12  15 1
            38    4  33 2


entry: C12184
name: --- - Narcissidine
formula: C18H23NO5
kcf:
ATOM        24
            1   C1y C    18.3708  -18.9861
            2   C1y C    19.0811  -19.3930
            3   C8y C    17.6777  -19.3999
            4   C1y C    18.3639  -18.1689
            5   N1y N    19.1156  -20.1827
            6   C2y C    19.7984  -18.9551
            7   C8y C    17.6846  -20.2102
            8   C8x C    16.9673  -19.0033
            9   C1y C    19.0674  -17.7551
            10  C1x C    18.3949  -20.6068
            11  C1x C    20.1087  -20.2758
            12  C1y C    19.7811  -18.1551
            13  C2x C    20.4329  -19.5033
            14  C8x C    16.9949  -20.6240
            15  C8y C    16.2708  -19.4240
            16  C8y C    16.2846  -20.2309
            17  O2a O    15.5639  -20.6551
            18  C1a C    14.8398  -20.2482
            19  O1a O    20.4884  -17.7303
            20  O2a O    15.5489  -19.0247
            21  C1a C    14.8421  -19.4503
            22  O1a O    17.6461  -17.7623
            23  O2a O    19.0588  -16.9301
            24  C1a C    18.3417  -16.5167
BOND        27
            1     3   7 2
            2     3   8 1
            3     4   9 1
            4     5  10 1
            5     5  11 1
            6     6  12 1
            7     6  13 2
            8     7  14 1
            9     8  15 2
            10   14  16 2
            11   16  17 1
            12   17  18 1
            13    7  10 1
            14    9  12 1
            15   11  13 1
            16   15  16 1
            17   12  19 1 #Down
            18    1   2 1
            19   15  20 1
            20    1   3 1
            21   20  21 1
            22    1   4 1
            23    4  22 1 #Down
            24    2   5 1
            25    9  23 1 #Up
            26    2   6 1
            27   23  24 1


entry: C12185
name: --- - Nangustine
formula: C16H17NO4
kcf:
ATOM        21
            1   C1y C    17.6909  -17.9405
            2   C2y C    18.4909  -18.1302
            3   C8y C    17.0461  -18.4440
            4   C1x C    18.3875  -18.6371
            5   C1y C    18.8392  -18.8716
            6   C2x C    18.9565  -17.4543
            7   C8y C    17.0392  -19.2612
            8   C8x C    16.3427  -18.0474
            9   N1y N    18.4772  -19.6026
            10  C1y C    19.6565  -18.9440
            11  C1x C    19.7737  -17.5267
            12  C1x C    17.6806  -19.7819
            13  C8x C    16.3427  -19.6681
            14  C8y C    15.6392  -18.4474
            15  C1y C    20.1254  -18.2681
            16  C8y C    15.6427  -19.2612
            17  O2x O    14.8634  -18.1991
            18  O1a O    20.9358  -18.3371
            19  O2x O    14.8703  -19.5233
            20  C1x C    14.3875  -18.8647
            21  O1a O    20.0064  -19.6911
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     9   4 1 #Down
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1
            15   13  16 2
            16   14  17 1
            17   15  18 1 #Down
            18   16  19 1
            19   17  20 1
            20    5   9 1
            21    9  12 1
            22   11  15 1
            23   14  16 1
            24   19  20 1
            25   10  21 1 #Up


entry: C12186
name: --- - Pancracine
formula: C16H17NO4
kcf:
ATOM        21
            1   C1y C    17.6909  -18.3238
            2   C2y C    18.4909  -18.5135
            3   C8y C    17.0461  -18.8273
            4   C1x C    18.3875  -19.0204
            5   C1y C    18.8392  -19.2549
            6   C2x C    18.9565  -17.8376
            7   C8y C    17.0392  -19.6445
            8   C8x C    16.3427  -18.4307
            9   N1y N    18.4772  -19.9859
            10  C1x C    19.6565  -19.3273
            11  C1y C    19.7737  -17.9100
            12  C1x C    17.6806  -20.1652
            13  C8x C    16.3427  -20.0514
            14  C8y C    15.6392  -18.8307
            15  C1y C    20.1254  -18.6514
            16  O1a O    20.2427  -17.2411
            17  C8y C    15.6427  -19.6445
            18  O2x O    14.8634  -18.5824
            19  O1a O    20.9358  -18.7204
            20  O2x O    14.8703  -19.9066
            21  C1x C    14.3875  -19.2480
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Down
            4     2   5 1
            5     2   6 2
            6     3   7 2
            7     3   8 1
            8     9   4 1 #Down
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1
            15   11  16 1 #Down
            16   13  17 2
            17   14  18 1
            18   15  19 1 #Up
            19   17  20 1
            20   18  21 1
            21    5   9 1
            22    9  12 1
            23   11  15 1
            24   14  17 1
            25   20  21 1


entry: C12187
name: --- - Pseudolycorine
formula: C16H19NO4
kcf:
ATOM        21
            1   C1y C    18.3875  -18.8277
            2   C1y C    19.0978  -19.2346
            3   C1y C    18.3806  -18.0105
            4   N1y N    19.1323  -20.0243
            5   C2y C    19.8151  -18.7967
            6   C1y C    19.0841  -17.5967
            7   O1a O    17.6565  -17.5898
            8   C1x C    18.4116  -20.4484
            9   C1x C    20.1254  -20.1174
            10  C2x C    19.7978  -17.9967
            11  C1x C    20.4496  -19.3449
            12  O1a O    19.0737  -16.7518
            13  C8y C    17.7013  -20.0518
            14  C8y C    17.6974  -19.2459
            15  C8x C    16.9974  -18.8463
            16  C8y C    16.3014  -19.2527
            17  C8y C    16.3053  -20.0587
            18  C8x C    17.0053  -20.4582
            19  O1a O    15.5849  -18.8437
            20  O2a O    15.5929  -20.4746
            21  C1a C    14.8764  -20.0656
BOND        24
            1     4   9 1
            2     5  10 2
            3     5  11 1
            4     6  12 1 #Up
            5    13   8 1
            6     6  10 1
            7     9  11 1
            8     1   2 1
            9     1  14 1
            10    1   3 1
            11    2   4 1
            12    2   5 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 2
            18   18  13 1
            19    3   6 1
            20   16  19 1
            21    3   7 1 #Down
            22   17  20 1
            23    4   8 1
            24   20  21 1


entry: C12188
name: --- - Vasconine
formula: C17H16NO2
kcf:
ATOM        20
            1   C8x C    17.0007  -18.3699
            2   C1x C    20.1421  -19.6424
            3   C1x C    20.4663  -18.8699
            4   C8x C    17.0283  -19.9906
            5   C8y C    16.3042  -18.7906
            6   C8y C    16.3180  -19.5975
            7   O2a O    15.5973  -20.0217
            8   C1a C    14.8732  -19.6148
            9   O2a O    15.5822  -18.3914
            10  C1a C    14.8625  -18.7958
            11  C8y C    19.8134  -18.3336
            12  C8x C    19.8061  -17.5225
            13  C8x C    19.1000  -17.1234
            14  C8x C    18.4013  -17.5352
            15  C8y C    19.1146  -18.7455
            16  C8y C    18.4091  -18.3463
            17  C8y C    17.7107  -18.7577
            18  C8y C    17.7177  -19.5682
            19  C8x C    18.4232  -19.9674
            20  N5y N    19.1217  -19.5561 #+
BOND        23
            1     5   9 1
            2    17   1 1
            3     9  10 1
            4    20   2 1
            5    11   3 1
            6    18   4 1
            7     1   5 2
            8    15  11 1
            9    11  12 2
            10   12  13 1
            11   13  14 2
            12   14  16 1
            13    4   6 2
            14    6   7 1
            15    7   8 1
            16    2   3 1
            17    5   6 1
            18   15  16 2
            19   16  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 2
            23   20  15 1


entry: C12189
name: --- - Ungeremine
formula: C16H12NO3
kcf:
ATOM        20
            1   C8x C    12.4924  -11.3241
            2   C1x C    15.6504  -12.6050
            3   C1x C    15.9746  -11.8283
            4   C8x C    12.5200  -12.9532
            5   O1a O    14.5946   -9.2227
            6   C8y C    13.2065  -11.7160
            7   C8y C    13.2135  -12.5308
            8   C8x C    13.9232  -12.9300
            9   N5y N    14.6259  -12.5186 #+
            10  C8y C    11.8055  -12.5601
            11  C8y C    11.7887  -11.7455
            12  O2x O    11.0086  -11.5111
            13  C1x C    10.5460  -12.1766
            14  O2x O    11.0358  -12.8265
            15  C8y C    13.9091  -11.3004
            16  C8y C    14.6141  -11.7038
            17  C8y C    15.3103  -11.2922
            18  C8x C    15.3055  -10.4816
            19  C8y C    14.6047  -10.0825
            20  C8x C    13.9044  -10.4898
BOND        24
            1     7   8 1
            2     8   9 2
            3     9  16 1
            4     7   4 1
            5     1  11 2
            6    19   5 1
            7     4  10 2
            8     2   3 1
            9    10  11 1
            10   11  12 1
            11   12  13 1
            12   13  14 1
            13   14  10 1
            14    6   1 1
            15    9   2 1
            16   17   3 1
            17   15   6 1
            18    6   7 2
            19   15  16 2
            20   16  17 1
            21   17  18 2
            22   18  19 1
            23   19  20 2
            24   20  15 1


entry: C12190
name: --- - 9-O-Demethylhomolycorine
formula: C17H19NO4
kcf:
ATOM        22
            1   C1y C    16.9332   -7.4199
            2   C8y C    16.2366   -7.8441
            3   C1y C    16.9056   -6.5613
            4   C1y C    17.6746   -7.8199
            5   C8y C    16.2573   -8.6579
            6   C8x C    15.5194   -7.4544
            7   C2y C    17.6263   -6.1337
            8   N1y N    16.2780   -6.0061
            9   O7x O    17.6642   -8.6268
            10  C1x C    18.3918   -7.3786
            11  C8x C    15.5608   -9.0855
            12  C7x C    16.9711   -9.0510
            13  C8y C    14.8263   -7.8820
            14  C2x C    18.3677   -6.5372
            15  C1x C    17.4435   -5.3165
            16  C1x C    16.6091   -5.2337
            17  C1a C    15.5504   -6.4199
            18  C8y C    14.8435   -8.6924
            19  O7x O    16.9849   -9.8889
            20  O1a O    14.0780   -8.9579
            21  O2a O    14.1017   -7.4877
            22  C1a C    13.3833   -7.8958
BOND        25
            1     1   3 1
            2     1   4 1
            3     2   5 2
            4     2   6 1
            5     3   7 1
            6     3   8 1
            7     4   9 1
            8     4  10 1
            9     5  11 1
            10    5  12 1
            11    6  13 2
            12    7  14 2
            13    7  15 1
            14    8  16 1
            15    8  17 1
            16   11  18 2
            17   12  19 2
            18   18  20 1
            19    9  12 1
            20   10  14 1
            21   13  18 1
            22   15  16 1
            23   13  21 1
            24    1   2 1
            25   21  22 1


entry: C12191
name: --- - ent-6beta-Hydroxybuphanisine
formula: C17H19NO4
kcf:
ATOM        22
            1   C8x C    15.8995  -14.7041
            2   C8x C    15.8995  -13.0958
            3   C8y C    16.5907  -13.5000
            4   C8y C    16.5872  -14.3041
            5   C1y C    17.2832  -14.7072
            6   N1y N    17.9827  -14.3102
            7   C8y C    15.2000  -14.3041
            8   C8y C    15.2025  -13.4984
            9   O2x O    14.4336  -13.2446
            10  C1x C    13.9583  -13.8954
            11  O2x O    14.4339  -14.5490
            12  C1z C    17.2903  -13.0989
            13  C1y C    17.9828  -13.5079
            14  C1x C    18.6821  -13.1106
            15  C1y C    18.6889  -12.3085
            16  C2x C    17.9963  -11.8997
            17  C2x C    17.2970  -12.2969
            18  C1x C    17.9833  -12.6917
            19  C1x C    18.6750  -13.9000
            20  O2a O    19.3858  -11.9103
            21  C1a C    20.0803  -12.3203
            22  O1a O    17.2797  -15.5114
BOND        26
            1     9  10 1
            2    10  11 1
            3    11   7 1
            4     3   4 2
            5     4   5 1
            6     5   6 1
            7     6  13 1
            8    12   3 1
            9     2   8 2
            10   12  13 1
            11   13  14 1
            12   14  15 1
            13   15  16 1
            14   16  17 2
            15   17  12 1
            16    7   1 2
            17   12  18 1 #Down
            18    1   4 1
            19    6  19 1 #Down
            20   18  19 1
            21    3   2 1
            22   15  20 1 #Up
            23    7   8 1
            24   20  21 1
            25    8   9 1
            26    5  22 1 #Up


entry: C12192
name: --- - ent-6alpha-Hydroxybuphanisine
formula: C17H19NO4
kcf:
ATOM        22
            1   C8x C    15.8995  -16.2250
            2   C8x C    15.8995  -14.6166
            3   C8y C    16.5907  -15.0208
            4   C8y C    16.5872  -15.8250
            5   C1y C    17.2832  -16.2281
            6   N1y N    17.9827  -15.8311
            7   C8y C    15.2000  -15.8250
            8   C8y C    15.2025  -15.0192
            9   O2x O    14.4336  -14.7655
            10  C1x C    13.9583  -15.4162
            11  O2x O    14.4339  -16.0698
            12  C1z C    17.2903  -14.6197
            13  C1y C    17.9828  -15.0287
            14  C1x C    18.6821  -14.6314
            15  C1y C    18.6889  -13.8294
            16  C2x C    17.9963  -13.4205
            17  C2x C    17.2970  -13.8178
            18  C1x C    17.9833  -14.2125
            19  C1x C    18.6750  -15.4208
            20  O2a O    19.3858  -13.4311
            21  C1a C    20.0803  -13.8412
            22  O1a O    17.2797  -17.0322
BOND        26
            1     9  10 1
            2    10  11 1
            3    11   7 1
            4     3   4 2
            5     4   5 1
            6     5   6 1
            7     6  13 1
            8    12   3 1
            9     2   8 2
            10   12  13 1
            11   13  14 1
            12   14  15 1
            13   15  16 1
            14   16  17 2
            15   17  12 1
            16    7   1 2
            17   12  18 1 #Down
            18    1   4 1
            19    6  19 1 #Down
            20   18  19 1
            21    3   2 1
            22   15  20 1 #Up
            23    7   8 1
            24   20  21 1
            25    8   9 1
            26    5  22 1 #Down


entry: C12193
name: --- - Vittatine
formula: C16H17NO3
kcf:
ATOM        20
            1   C8x C    16.2454  -16.4333
            2   C8x C    16.2454  -14.8250
            3   C8y C    16.9365  -15.2292
            4   C8y C    16.9330  -16.0333
            5   C1x C    17.6291  -16.4363
            6   N1y N    18.3286  -16.0394
            7   C8y C    15.5458  -16.0333
            8   C8y C    15.5483  -15.2275
            9   O2x O    14.7795  -14.9738
            10  C1x C    14.3042  -15.6246
            11  O2x O    14.7755  -16.2781
            12  C1z C    17.6361  -14.8281
            13  C1y C    18.3286  -15.2370
            14  C1x C    19.0279  -14.8397
            15  C1y C    19.0347  -14.0377
            16  C2x C    18.3421  -13.6289
            17  C2x C    17.6429  -14.0260
            18  O1a O    19.7317  -13.6395
            19  C1x C    18.3292  -14.4208
            20  C1x C    19.0208  -15.6292
BOND        24
            1     7   8 1
            2     8   9 1
            3     9  10 1
            4    10  11 1
            5    11   7 1
            6     3   4 2
            7     4   5 1
            8     5   6 1
            9     6  13 1
            10   12   3 1
            11    2   8 2
            12   12  13 1
            13   13  14 1
            14   14  15 1
            15   15  16 1
            16   16  17 2
            17   17  12 1
            18    7   1 2
            19   15  18 1 #Up
            20    1   4 1
            21   12  19 1 #Down
            22    3   2 1
            23    6  20 1 #Down
            24   19  20 1


entry: C12194
name: --- - 11-Hydroxyvittatine
formula: C16H17NO4
kcf:
ATOM        21
            1   C8x C    16.2537  -15.9917
            2   C8x C    16.2537  -14.4083
            3   C8y C    16.9407  -14.8042
            4   C8y C    16.9372  -15.5958
            5   C1x C    17.6207  -15.9947
            6   N1y N    18.3119  -15.6019
            7   C8y C    15.5667  -15.5958
            8   C8y C    15.5692  -14.8025
            9   O2x O    14.8128  -14.5530
            10  C1x C    14.3459  -15.1954
            11  O2x O    14.8088  -15.8406
            12  C1z C    17.6277  -14.4114
            13  C1y C    18.3119  -14.8120
            14  C1x C    18.9988  -14.4230
            15  C1y C    19.0056  -13.6294
            16  C2x C    18.3213  -13.2289
            17  C2x C    17.6345  -13.6219
            18  O1a O    19.6942  -13.2395
            19  C1y C    18.3125  -14.0083
            20  C1x C    18.9917  -15.2000
            21  O1a O    19.4250  -14.0000
BOND        25
            1     8   9 1
            2     9  10 1
            3    10  11 1
            4    11   7 1
            5     3   4 2
            6     4   5 1
            7     5   6 1
            8     6  13 1
            9    12   3 1
            10    2   8 2
            11   12  13 1
            12   13  14 1
            13   14  15 1
            14   15  16 1
            15   16  17 2
            16   17  12 1
            17    7   1 2
            18   15  18 1 #Up
            19    1   4 1
            20   12  19 1 #Down
            21    3   2 1
            22    6  20 1 #Down
            23   19  20 1
            24    7   8 1
            25   19  21 1


entry: C12195
name: --- - Zephyramine
formula: C17H21NO3
kcf:
ATOM        21
            1   C8y C    16.5917  -19.0208
            2   C8y C    16.5917  -19.8458
            3   C8x C    17.3079  -20.2583
            4   C8x C    17.3079  -18.6083
            5   C8y C    18.0199  -19.0208
            6   C8y C    18.0163  -19.8458
            7   C1x C    18.7290  -20.2614
            8   N1y N    19.4453  -19.8519
            9   C1z C    18.7361  -18.6114
            10  C1y C    19.4453  -19.0287
            11  C1x C    20.1613  -18.6231
            12  C1x C    20.1680  -17.8002
            13  C1y C    19.4588  -17.3830
            14  C1y C    18.7428  -17.7886
            15  O2a O    15.8774  -18.6080
            16  O2a O    15.8774  -20.2587
            17  C1a C    15.1583  -19.0125
            18  C1a C    15.1583  -19.8458
            19  O2x O    18.7375  -16.9625
            20  C1x C    19.4458  -18.1917
            21  C1x C    20.1542  -19.4333
BOND        25
            1     1   2 1
            2     2   3 2
            3     3   6 1
            4     9  10 1
            5    10  11 1
            6    11  12 1
            7    12  13 1
            8    13  14 1
            9    14   9 1
            10    5   6 2
            11    1  15 1
            12    6   7 1
            13    2  16 1
            14    7   8 1
            15   15  17 1
            16    8  10 1
            17   16  18 1
            18   13  19 1 #Up
            19    9   5 1
            20   14  19 1 #Up
            21    5   4 1
            22    9  20 1 #Up
            23    4   1 2
            24    8  21 1 #Up
            25   20  21 1


entry: C12196
name: --- - (+/-)-Bocconarborine A
formula: C44H36N2O9
kcf:
ATOM        55
            1   N1y N    18.6532  -20.3875
            2   C1y C    17.9412  -19.9750
            3   C5a C    17.9437  -18.5480
            4   C1b C    17.1167  -18.5500
            5   C1b C    18.3542  -19.2645
            6   C8y C    17.2250  -21.2125
            7   C8y C    17.2250  -20.3875
            8   C8y C    16.5105  -19.9750
            9   C8y C    15.7961  -20.3875
            10  C8x C    15.7961  -21.2125
            11  C8x C    16.5105  -21.6250
            12  C8y C    18.6532  -21.2125
            13  C8y C    17.9392  -21.6215
            14  C8x C    17.9364  -22.4444
            15  C8x C    18.6476  -22.8582
            16  C8y C    19.3644  -21.6264
            17  C8y C    19.3581  -22.4455
            18  C8x C    20.0643  -22.8606
            19  C8x C    20.0770  -21.2223
            20  C8y C    20.7832  -21.6374
            21  C8y C    20.7814  -22.4586
            22  O2x O    21.5619  -22.7141
            23  C1x C    22.0459  -22.0507
            24  O2x O    21.5647  -21.3853
            25  O2a O    15.0816  -19.9750
            26  O2a O    16.5105  -19.1500
            27  C1a C    15.7083  -18.9333
            28  C1a C    14.3671  -20.3875
            29  C1a C    19.3680  -19.9755
            30  O5a O    18.5250  -17.9583
            31  C8x C    16.7000  -14.8417
            32  C8x C    17.4162  -14.4292
            33  C8y C    18.1282  -14.8417
            34  C8y C    18.1247  -15.6667
            35  C8x C    18.8374  -16.0822
            36  C8x C    18.8444  -14.4322
            37  C8y C    19.5571  -14.8478
            38  C8y C    19.5556  -15.6752
            39  O2x O    20.3421  -15.9324
            40  C1x C    20.8296  -15.2639
            41  O2x O    20.3445  -14.5935
            42  C8y C    17.4162  -16.0792
            43  C8y C    16.7000  -15.6667
            44  C1y C    16.7017  -17.3196
            45  N1y N    17.4170  -16.9057
            46  C8y C    15.9855  -16.9071
            47  C8y C    15.9861  -16.0823
            48  C8x C    15.2721  -15.6693
            49  C8x C    15.2709  -17.3190
            50  C8y C    14.5568  -16.9061
            51  C8y C    14.5558  -16.0785
            52  O2x O    13.7683  -15.8238
            53  C1x C    13.2829  -16.4940
            54  O2x O    13.7701  -17.1629
            55  C1a C    18.1319  -17.3174
BOND        65
            1     3   5 1
            2     8  26 1
            3     2   5 1 #Up
            4    26  27 1
            5     1   2 1
            6    25  28 1
            7     2   7 1
            8     1  29 1
            9    12  13 2
            10    3  30 2
            11   13  14 1
            12   14  15 2
            13   31  43 1
            14   42  34 1
            15   33  32 1
            16   32  31 2
            17   15  17 1
            18   16  12 1
            19    6  13 1
            20   33  34 2
            21   34  35 1
            22   35  38 2
            23   37  36 2
            24   36  33 1
            25    4   3 1
            26   12   1 1
            27   16  17 2
            28   17  18 1
            29   18  21 2
            30   37  38 1
            31   38  39 1
            32   39  40 1
            33   40  41 1
            34   41  37 1
            35   20  19 2
            36   19  16 1
            37    6   7 2
            38    7   8 1
            39   42  43 2
            40   43  47 1
            41   46  44 1
            42   44  45 1
            43   45  42 1
            44    8   9 2
            45    9  10 1
            46   10  11 2
            47   20  21 1
            48   46  47 2
            49   47  48 1
            50   48  51 2
            51   50  49 2
            52   49  46 1
            53   21  22 1
            54   22  23 1
            55   23  24 1
            56   24  20 1
            57   11   6 1
            58   50  51 1
            59   51  52 1
            60   52  53 1
            61   53  54 1
            62   54  50 1
            63    9  25 1
            64   45  55 1
            65   44   4 1 #Up


entry: C12197
name: --- - (+/-)-Bocconarborine B
formula: C44H36N2O9
kcf:
ATOM        55
            1   N1y N    18.6532  -20.3875
            2   C1y C    17.9412  -19.9750
            3   C5a C    17.9437  -18.5480
            4   C1b C    17.1167  -18.5500
            5   C1b C    18.3542  -19.2645
            6   C8y C    17.2250  -21.2125
            7   C8y C    17.2250  -20.3875
            8   C8y C    16.5105  -19.9750
            9   C8y C    15.7961  -20.3875
            10  C8x C    15.7961  -21.2125
            11  C8x C    16.5105  -21.6250
            12  C8y C    18.6532  -21.2125
            13  C8y C    17.9392  -21.6215
            14  C8x C    17.9364  -22.4444
            15  C8x C    18.6476  -22.8582
            16  C8y C    19.3644  -21.6264
            17  C8y C    19.3581  -22.4455
            18  C8x C    20.0643  -22.8606
            19  C8x C    20.0770  -21.2223
            20  C8y C    20.7832  -21.6374
            21  C8y C    20.7814  -22.4586
            22  O2x O    21.5619  -22.7141
            23  C1x C    22.0459  -22.0507
            24  O2x O    21.5647  -21.3853
            25  O2a O    15.0816  -19.9750
            26  O2a O    16.5105  -19.1500
            27  C1a C    15.7083  -18.9333
            28  C1a C    14.3671  -20.3875
            29  C1a C    19.3680  -19.9755
            30  O5a O    18.5250  -17.9583
            31  C8x C    16.7000  -14.8417
            32  C8x C    17.4162  -14.4292
            33  C8y C    18.1282  -14.8417
            34  C8y C    18.1247  -15.6667
            35  C8x C    18.8374  -16.0822
            36  C8x C    18.8444  -14.4322
            37  C8y C    19.5571  -14.8478
            38  C8y C    19.5556  -15.6752
            39  O2x O    20.3421  -15.9324
            40  C1x C    20.8296  -15.2639
            41  O2x O    20.3445  -14.5935
            42  C8y C    17.4162  -16.0792
            43  C8y C    16.7000  -15.6667
            44  C1y C    16.7017  -17.3196
            45  N1y N    17.4170  -16.9057
            46  C8y C    15.9855  -16.9071
            47  C8y C    15.9861  -16.0823
            48  C8x C    15.2721  -15.6693
            49  C8x C    15.2709  -17.3190
            50  C8y C    14.5568  -16.9061
            51  C8y C    14.5558  -16.0785
            52  O2x O    13.7683  -15.8238
            53  C1x C    13.2829  -16.4940
            54  O2x O    13.7701  -17.1629
            55  C1a C    18.1319  -17.3174
BOND        65
            1     3   5 1
            2     8  26 1
            3     2   5 1 #Down
            4    26  27 1
            5     1   2 1
            6    25  28 1
            7     2   7 1
            8     1  29 1
            9    12  13 2
            10    3  30 2
            11   13  14 1
            12   14  15 2
            13   31  43 1
            14   42  34 1
            15   33  32 1
            16   32  31 2
            17   15  17 1
            18   16  12 1
            19    6  13 1
            20   33  34 2
            21   34  35 1
            22   35  38 2
            23   37  36 2
            24   36  33 1
            25    4   3 1
            26   12   1 1
            27   16  17 2
            28   17  18 1
            29   18  21 2
            30   37  38 1
            31   38  39 1
            32   39  40 1
            33   40  41 1
            34   41  37 1
            35   20  19 2
            36   19  16 1
            37    6   7 2
            38    7   8 1
            39   42  43 2
            40   43  47 1
            41   46  44 1
            42   44  45 1
            43   45  42 1
            44    8   9 2
            45    9  10 1
            46   10  11 2
            47   20  21 1
            48   46  47 2
            49   47  48 1
            50   48  51 2
            51   50  49 2
            52   49  46 1
            53   21  22 1
            54   22  23 1
            55   23  24 1
            56   24  20 1
            57   11   6 1
            58   50  51 1
            59   51  52 1
            60   52  53 1
            61   53  54 1
            62   54  50 1
            63    9  25 1
            64   45  55 1
            65   44   4 1 #Up


entry: C12198
name: --- - 6-(2-Hydroxyethyl)-5,6-dihydrosanguinarine
formula: C22H19NO5
kcf:
ATOM        28
            1   C8y C    17.0023  -13.6731
            2   C8y C    16.2886  -14.0839
            3   C8y C    17.7201  -14.0993
            4   C8x C    17.0162  -12.8515
            5   C8y C    16.2732  -14.9069
            6   C8x C    15.5722  -13.6591
            7   C8y C    18.4338  -13.6955
            8   N1y N    17.7131  -14.9279
            9   C8x C    17.7355  -12.4477
            10  C1y C    16.9910  -15.3331
            11  C8x C    14.8515  -14.0769
            12  C8y C    18.4477  -12.8683
            13  C8x C    19.1376  -14.1147
            14  C1a C    18.4309  -15.3402
            15  C8x C    19.1601  -12.4701
            16  C8y C    19.8555  -13.7053
            17  C8y C    19.8694  -12.8823
            18  O2x O    20.6308  -13.9746
            19  O2x O    20.6533  -12.6468
            20  C1x C    21.1271  -13.3170
            21  C8y C    15.5572  -15.3282
            22  C8y C    14.8445  -14.9055
            23  O2x O    14.2222  -15.4527
            24  C1x C    14.5504  -16.2135
            25  O2x O    15.3754  -16.1366
            26  C1b C    16.9809  -16.1580
            27  C1b C    17.6917  -16.5667
            28  O1a O    17.6875  -17.3917
BOND        33
            1     3   8 1
            2     4   9 2
            3     5  21 1
            4     5  10 1
            5     6  11 2
            6     7  12 2
            7     7  13 1
            8     8  14 1
            9    12  15 1
            10   13  16 2
            11   15  17 2
            12   16  18 1
            13   17  19 1
            14   18  20 1
            15    8  10 1
            16    9  12 1
            17   11  22 1
            18   16  17 1
            19   19  20 1
            20    1   2 1
            21    1   3 2
            22    1   4 1
            23    2   5 2
            24   21  22 2
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  21 1
            29   10  26 1
            30    2   6 1
            31   26  27 1
            32    3   7 1
            33   27  28 1


entry: C12199
formula: C15H13NO3
name:
--- 
- 3-Methoxy-8,9-methylenedioxy-3,4-dihydrophenanthridine
- 3-Methoxy-3,4-dihydro-[1,3]-dioxolo-[4,5-j]-phenanthridine

kcf:
ATOM        19
            1   C8x C    16.5120  -20.1250
            2   C8x C    16.5120  -18.4750
            3   C8y C    17.2240  -18.8875
            4   C8y C    17.2205  -19.7125
            5   C8x C    17.9332  -20.1280
            6   N5x N    18.6494  -19.7186
            7   C8y C    15.7958  -19.7125
            8   C8y C    15.7939  -18.8872
            9   O2x O    15.0084  -18.6340
            10  C1x C    14.5250  -19.3028
            11  O2x O    15.0116  -19.9694
            12  C8y C    17.9403  -18.4781
            13  C8y C    18.6495  -18.8953
            14  C1x C    19.3654  -18.4897
            15  C1y C    19.3722  -17.6669
            16  C2x C    18.6630  -17.2497
            17  C2x C    17.9470  -17.6552
            18  O2a O    20.0900  -17.2603
            19  C1a C    20.8011  -17.6786
BOND        22
            1     1   4 1
            2     3   2 1
            3     7   8 1
            4     8   9 1
            5     9  10 1
            6    10  11 1
            7    11   7 1
            8     3   4 2
            9     4   5 1
            10    5   6 2
            11    6  13 1
            12   12   3 1
            13    2   8 2
            14   12  13 2
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 2
            19   17  12 1
            20   15  18 1
            21    7   1 2
            22   18  19 1


entry: C12200
name: --- - (+/-)-6-Acetonyldihydrochelerythrine - 6-Acetonyl-5,6-dihydrochelerythrine
formula: C24H23NO5
kcf:
ATOM        30
            1   C8y C    -0.6968  -16.7967
            2   C8y C    -0.6933  -15.9656
            3   C1y C     0.0205  -17.2139
            4   C8y C    -1.4106  -17.2104
            5   C8y C     0.0274  -15.5553
            6   C8x C    -1.4106  -15.5518
            7   N1y N     0.7412  -16.8001
            8   C8y C    -2.1312  -16.7967
            9   O2a O    -1.4140  -18.0380
            10  C8y C     0.7412  -15.9725
            11  C8x C     0.0343  -14.7311
            12  C8x C    -2.1312  -15.9656
            13  C1a C     1.4550  -17.2173
            14  O2a O    -2.8450  -17.2104
            15  C1a C    -2.1347  -18.4449
            16  C8y C     1.4584  -15.5656
            17  C8x C     0.7550  -14.3208
            18  C1a C    -3.5588  -16.7967
            19  C8y C     1.4688  -14.7415
            20  C8x C     2.1653  -15.9829
            21  C8x C     2.1860  -14.3346
            22  C8y C     2.8791  -15.5829
            23  C8y C     2.8894  -14.7587
            24  O2x O     3.6584  -15.8449
            25  O2x O     3.6757  -14.5173
            26  C1x C     4.1515  -15.1863
            27  C1b C     0.0182  -18.0389
            28  C5a C     0.7274  -18.4518
            29  C1a C     0.7307  -19.2768
            30  O5a O     1.4402  -18.0364
BOND        34
            1     2   5 1
            2     2   6 1
            3     3   7 1
            4     4   8 2
            5     4   9 1
            6     5  10 2
            7     5  11 1
            8     6  12 2
            9     7  13 1
            10    8  14 1
            11    9  15 1
            12   10  16 1
            13   11  17 2
            14   14  18 1
            15   16  19 2
            16   16  20 1
            17   19  21 1
            18   20  22 2
            19   21  23 2
            20   22  24 1
            21   23  25 1
            22   24  26 1
            23    7  10 1
            24    8  12 1
            25   17  19 1
            26   22  23 1
            27   25  26 1
            28    3  27 1 #Either
            29    1   2 2
            30    1   3 1
            31   28  29 1
            32    1   4 1
            33   28  30 2
            34   27  28 1


entry: C12201
name: --- - (+/-)-6-Acetonyldihydrosanguinarine - 6-Acetonyl-5,6-dihydrosanguinarine
formula: C23H19NO5
kcf:
ATOM        29
            1   C8y C    16.9898  -17.0064
            2   C8y C    16.2761  -17.4172
            3   C8y C    17.7076  -17.4326
            4   C8x C    17.0037  -16.1848
            5   C8y C    16.2607  -18.2402
            6   C8x C    15.5597  -16.9924
            7   C8y C    18.4213  -17.0288
            8   N1y N    17.7006  -18.2612
            9   C8x C    17.7230  -15.7810
            10  C1y C    16.9785  -18.6664
            11  C8x C    14.8390  -17.4102
            12  C8y C    18.4352  -16.2016
            13  C8x C    19.1251  -17.4480
            14  C1a C    18.4184  -18.6735
            15  C8x C    19.1476  -15.8034
            16  C8y C    19.8430  -17.0386
            17  C8y C    19.8569  -16.2156
            18  O2x O    20.6183  -17.3079
            19  O2x O    20.6408  -15.9801
            20  C1x C    21.1146  -16.6503
            21  C8y C    15.5447  -18.6615
            22  C8y C    14.8320  -18.2388
            23  O2x O    14.2097  -18.7860
            24  C1x C    14.5379  -19.5468
            25  O2x O    15.3629  -19.4699
            26  C1b C    16.9684  -19.4914
            27  C5a C    17.6792  -19.9000
            28  O5a O    18.3943  -19.4887
            29  C1a C    17.6750  -20.7250
BOND        34
            1     4   9 2
            2     5  21 1
            3     5  10 1
            4     6  11 2
            5     7  12 2
            6     7  13 1
            7     8  14 1
            8    12  15 1
            9    13  16 2
            10   15  17 2
            11   16  18 1
            12   17  19 1
            13   18  20 1
            14    8  10 1
            15    9  12 1
            16   11  22 1
            17   16  17 1
            18   19  20 1
            19    1   2 1
            20    1   3 2
            21    1   4 1
            22    2   5 2
            23   21  22 2
            24   22  23 1
            25   23  24 1
            26   24  25 1
            27   25  21 1
            28   10  26 1 #Either
            29    2   6 1
            30   26  27 1
            31    3   7 1
            32    3   8 1
            33   27  28 2
            34   27  29 1


entry: C12202
name: --- - Platenolide A - Platenolide I
formula: C20H32O6
kcf:
ATOM        26
            1   C1y C    26.8853  -18.4402
            2   C1y C    26.8777  -17.6379
            3   C1y C    26.1941  -18.8466
            4   C1x C    26.1837  -17.2454
            5   C1b C    27.5517  -17.2419
            6   C1y C    26.1975  -19.6488
            7   O2a O    25.5133  -18.4609
            8   C1y C    26.1837  -16.4576
            9   C1a C    28.2326  -17.6276
            10  C1x C    25.4995  -20.0517
            11  O1a O    26.8743  -20.0372
            12  C5x C    25.4960  -16.0685
            13  C1a C    26.8570  -16.0651
            14  C7x C    24.7909  -19.6592
            15  C2x C    24.8227  -16.4576
            16  O5x O    25.4960  -15.2915
            17  O7x O    24.0790  -20.0483
            18  O7x O    24.7909  -18.8776
            19  C2x C    24.8227  -17.2454
            20  C1y C    23.3850  -19.6240
            21  C2x C    24.1315  -17.6379
            22  C1x C    23.3706  -18.7975
            23  C1a C    22.6973  -19.9992
            24  C2x C    24.1211  -18.4298
            25  C1a C    25.5070  -17.6829
            26  O1a O    27.5958  -18.8500
BOND        26
            1     1   3 1
            2     2   4 1
            3     2   5 1 #Down
            4     3   6 1
            5     3   7 1 #Down
            6     4   8 1
            7     5   9 1
            8     6  10 1
            9     6  11 1 #Down
            10    8  12 1
            11    8  13 1 #Down
            12   10  14 1
            13   12  15 1
            14   12  16 2
            15   14  17 1
            16   14  18 2
            17   15  19 2
            18   17  20 1
            19   19  21 1
            20   20  22 1
            21   20  23 1 #Down
            22   21  24 2
            23   22  24 1
            24    7  25 1
            25    1   2 1
            26    1  26 1 #Down


entry: C12203
name: --- - 5-Hydroxyferuloyl-CoA
formula: C31H44N7O20P3S
kcf:
ATOM        62
            1   N4y N    30.4614  -14.6207
            2   C1y C    29.9238  -16.8771
            3   C8y C    28.1909  -14.6207
            4   C8x C    30.4614  -13.3052
            5   C1y C    29.5277  -18.1008
            6   O2x O    28.8487  -16.0990
            7   C8y C    28.1909  -13.3052
            8   N5x N    27.0450  -15.2857
            9   N5x N    29.3297  -12.6474
            10  C1y C    28.1978  -18.1008
            11  O1a O    30.2915  -19.1547
            12  C1y C    27.7876  -16.8629
            13  C8y C    27.0450  -12.6544
            14  C8x C    25.9204  -14.6207
            15  O2b O    27.5331  -19.0345
            16  C1b C    26.5710  -16.4809
            17  N5x N    25.9204  -13.3052
            18  N1a N    27.0450  -11.3682
            19  P1b P    26.1538  -19.0273
            20  O2b O    24.7957  -17.3156
            21  O1c O    26.2062  -17.7897
            22  O1c O    24.8806  -19.0557
            23  O3b O    26.2096  -20.3289
            24  P1b P    22.7161  -17.2973
            25  O2c O    22.7161  -20.0955
            26  O1c O    22.7303  -15.9816
            27  O3b O    21.4077  -17.2762
            28  P1b P    22.7233  -22.7478
            29  O2b O    24.0812  -22.7195
            30  O1c O    22.7486  -24.2828
            31  O3b O    21.4147  -22.7267
            32  C1b C    25.1990  -22.0689
            33  C1d C    26.3234  -22.7195
            34  C1c C    27.4553  -22.0689
            35  C1a C    26.3093  -23.8795
            36  C1a C    26.3023  -21.3756
            37  C5a C    28.5798  -22.7195
            38  O1a O    27.4553  -20.7674
            39  N1b N    29.7045  -22.0689
            40  O5a O    28.5798  -24.0211
            41  C1b C    30.8292  -22.7195
            42  C1b C    31.9538  -22.0689
            43  C5a C    33.0855  -22.7195
            44  N1b N    34.2103  -22.0689
            45  O5a O    33.0855  -24.0211
            46  C1b C    35.3347  -22.7195
            47  C1b C    36.4593  -22.0689
            48  S2a S    37.5841  -22.7195
            49  C5a C    38.7158  -22.0689
            50  C2b C    39.8404  -22.7195
            51  O5a O    38.7158  -20.7674
            52  C2b C    40.9651  -22.0689
            53  C8y C    42.0895  -22.7195
            54  C8x C    43.2073  -22.0759
            55  C8x C    42.0895  -24.0211
            56  C8y C    44.3390  -22.7195
            57  C8y C    43.2143  -24.6789
            58  C8y C    44.3390  -24.0211
            59  O2a O    45.4636  -22.0617
            60  O1a O    45.4706  -24.6647
            61  O1a O    43.2143  -25.9818
            62  C1a C    45.4636  -20.6617
BOND        65
            1     2   1 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1 #Down
            15   12  16 1 #Up
            16   13  17 2
            17   13  18 1
            18   15  19 1
            19   16  20 1
            20   19  21 1
            21   19  22 1
            22   19  23 2
            23   20  24 1
            24   24  25 1
            25   24  26 1
            26   24  27 2
            27   25  28 1
            28   28  29 1
            29   28  30 1
            30   28  31 2
            31   29  32 1
            32   32  33 1
            33   33  34 1
            34   33  35 1
            35   33  36 1
            36   34  37 1
            37   34  38 1
            38   37  39 1
            39   37  40 2
            40   39  41 1
            41   41  42 1
            42   42  43 1
            43   43  44 1
            44   43  45 2
            45   44  46 1
            46   46  47 1
            47   47  48 1
            48   48  49 1
            49   49  50 1
            50   49  51 2
            51   50  52 2
            52   52  53 1
            53   53  54 2
            54   53  55 1
            55   54  56 1
            56   55  57 2
            57   56  58 2
            58   56  59 1
            59   58  60 1
            60    7   9 1
            61   10  12 1
            62   14  17 1
            63   57  58 1
            64   57  61 1
            65   59  62 1


entry: C12204
name: --- - 5-Hydroxyconiferaldehyde
formula: C10H10O4
kcf:
ATOM        14
            1   C8y C    14.7000  -19.6000
            2   C8x C    14.7000  -21.0000
            3   C8y C    15.9124  -21.7000
            4   C8y C    17.1249  -21.0000
            5   C8y C    17.1249  -19.6000
            6   C8x C    15.9124  -18.9000
            7   C2b C    13.4876  -18.9000
            8   C2b C    12.2921  -19.5904
            9   C4a C    11.1047  -18.9049
            10  O4a O    11.1047  -17.5049
            11  O2a O    18.3560  -18.8890
            12  O1a O    18.3560  -21.7110
            13  O1a O    15.9124  -23.0998
            14  C1a C    18.3560  -17.4890
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  11 1
            12    4  12 1
            13    3  13 1
            14   11  14 1


entry: C12205
name: --- - 5-Hydroxyconiferyl alcohol
formula: C10H12O4
kcf:
ATOM        14
            1   C8y C    22.4000  -23.3100
            2   C8x C    22.4000  -24.7100
            3   C8y C    23.6124  -25.4100
            4   C8y C    24.8249  -24.7100
            5   C8y C    24.8249  -23.3100
            6   C8x C    23.6124  -22.6100
            7   C2b C    21.1876  -22.6100
            8   C2b C    19.9921  -23.3004
            9   C1b C    18.8047  -22.6149
            10  O1a O    18.8047  -21.2149
            11  O2a O    26.0560  -22.5990
            12  C1a C    26.0560  -21.1990
            13  O1a O    26.0560  -25.4210
            14  O1a O    23.6124  -26.8098
BOND        14
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     1   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 1
            11    5  11 1
            12   11  12 1
            13    4  13 1
            14    3  14 1


entry: C12206
name: --- - Caffeyl alcohol
formula: C9H10O3
kcf:
ATOM        12
            1   C8y C    34.0294  -18.6257
            2   C8x C    34.0294  -20.0261
            3   C8x C    35.2422  -20.7263
            4   C8y C    36.4550  -20.0261
            5   C8y C    36.4550  -18.6257
            6   C8x C    35.2422  -17.9255
            7   O1a O    37.6865  -17.9145
            8   O1a O    37.6865  -20.7373
            9   C2b C    32.8166  -17.9255
            10  C2b C    31.6208  -18.6161
            11  C1b C    30.4330  -17.9304
            12  O1a O    30.4330  -16.5300
BOND        12
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     4   8 1
            9     1   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 1


entry: C12208
name: --- - p-Coumaroyl quinic acid
formula: C16H18O8
kcf:
ATOM        24
            1   C8y C    26.4600  -19.5300
            2   C8x C    26.4600  -20.9300
            3   C8x C    27.6724  -21.6300
            4   C8y C    28.8849  -20.9300
            5   C8x C    28.8849  -19.5300
            6   C8x C    27.6724  -18.8300
            7   O1a O    30.1160  -21.6410
            8   C2b C    25.2476  -18.8300
            9   C2b C    24.0521  -19.5204
            10  C7a C    22.8647  -18.8349
            11  O7a O    21.6735  -19.5229
            12  O7a O    22.8645  -17.4302
            13  C1y C    20.4840  -18.8362
            14  C1x C    20.4838  -17.4302
            15  C1z C    19.2713  -16.7304
            16  C1x C    18.0590  -17.4305
            17  C1y C    18.0591  -18.8365
            18  C1y C    19.2716  -19.5363
            19  C6a C    20.4838  -16.0304
            20  O1a O    18.0589  -16.0304
            21  O6a O    20.4838  -14.6304
            22  O6a O    21.7155  -16.7418
            23  O1a O    16.8502  -19.5346
            24  O1a O    19.2717  -20.9298
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     1   8 1
            9     8   9 2
            10    9  10 1
            11   10  11 1
            12   10  12 2
            13   13  11 1 #Up
            14   13  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   13  18 1
            20   15  19 1 #Up
            21   15  20 1 #Down
            22   19  21 1
            23   19  22 2
            24   17  23 1 #Down
            25   18  24 1 #Down


entry: C12209
name: --- - Caffeoyl quinic acid
formula: C16H18O9
kcf:
ATOM        25
            1   C8y C    22.6100  -23.8700
            2   C8x C    22.6100  -25.2700
            3   C8x C    23.8224  -25.9700
            4   C8y C    25.0349  -25.2700
            5   C8y C    25.0349  -23.8700
            6   C8x C    23.8224  -23.1700
            7   O1a O    26.2660  -23.1590
            8   O1a O    26.2660  -25.9810
            9   C2b C    21.3976  -23.1700
            10  C2b C    20.2021  -23.8604
            11  C7a C    19.0147  -23.1749
            12  O7a O    17.8235  -23.8629
            13  O7a O    19.0145  -21.7702
            14  C1y C    16.6340  -23.1762
            15  C1x C    16.6338  -21.7702
            16  C1z C    15.4213  -21.0704
            17  C1x C    14.2090  -21.7705
            18  C1y C    14.2091  -23.1765
            19  C1y C    15.4216  -23.8763
            20  C6a C    16.6338  -20.3704
            21  O6a O    17.8655  -21.0818
            22  O6a O    16.6339  -18.9702
            23  O1a O    14.2089  -20.3704
            24  O1a O    13.0002  -23.8746
            25  O1a O    15.4217  -25.2698
BOND        26
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     4   8 1
            9     1   9 1
            10    9  10 2
            11   10  11 1
            12   11  12 1
            13   11  13 2
            14   14  12 1 #Up
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   14  19 1
            21   16  20 1 #Up
            22   20  21 2
            23   20  22 1
            24   16  23 1 #Down
            25   18  24 1 #Down
            26   19  25 1 #Down


entry: C12210
name: --- - UDP-3-ketoglucose - UDP-3-keto-D-glucose
formula: C15H22N2O17P2
kcf:
ATOM        36
            1   C1y C    25.1338   -2.5042
            2   N4y N    25.9284   -2.2441
            3   O2x O    24.4922   -2.0289
            4   C1y C    24.8910   -3.3126
            5   C8y C    26.5459   -2.7918
            6   C8x C    26.0982   -1.4357
            7   C1y C    23.8155   -2.5214
            8   C1y C    24.0653   -3.3126
            9   O1a O    25.3766   -3.9783
            10  N4x N    27.3405   -2.5318
            11  O5x O    26.3831   -3.6003
            12  C8x C    26.8825   -1.1680
            13  C1b C    23.0278   -2.2682
            14  O1a O    23.5727   -3.9749
            15  C8y C    27.5068   -1.7198
            16  O2b O    22.4414   -2.8443
            17  O5x O    28.2946   -1.4632
            18  P1b P    21.6157   -2.8443
            19  O2c O    20.7900   -2.8443
            20  O1c O    21.6123   -3.6699
            21  O3b O    21.6123   -2.0185
            22  P1b P    19.9677   -2.8408
            23  O2b O    19.1386   -2.8408
            24  O1c O    19.9608   -3.6630
            25  O3b O    19.9608   -2.0151
            26  C1y C    18.4239   -3.2499
            27  O2x O    17.7127   -2.8408
            28  C1y C    18.4239   -4.0755
            29  C1y C    16.9981   -3.2499
            30  C5x C    17.7127   -4.4888
            31  O1a O    19.1386   -4.4888
            32  C1y C    16.9981   -4.0755
            33  C1b C    16.2834   -2.8408
            34  O5x O    17.7127   -5.3145
            35  O1a O    16.2834   -4.4888
            36  O1a O    15.5731   -3.2499
BOND        38
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   23  26 1
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   28  31 1 #Down
            31   29  32 1
            32   29  33 1 #Up
            33   30  34 2
            34   32  35 1 #Down
            35   33  36 1
            36    7   8 1
            37   12  15 1
            38   30  32 1


entry: C12211
name: --- - UDP-kanosamine - UDP-D-kanosamine
formula: C15H25N3O16P2
kcf:
ATOM        36
            1   C1y C     8.9504   -9.3250
            2   N4y N     9.7450   -9.0649
            3   O2x O     8.3088   -8.8497
            4   C1y C     8.7076  -10.1334
            5   C8y C    10.3625   -9.6126
            6   C8x C     9.9148   -8.2565
            7   C1y C     7.6321   -9.3422
            8   C1y C     7.8819  -10.1334
            9   O1a O     9.1932  -10.7991
            10  N4x N    11.1571   -9.3526
            11  O5x O    10.1997  -10.4211
            12  C8x C    10.6991   -7.9888
            13  C1b C     6.8444   -9.0890
            14  O1a O     7.3893  -10.7957
            15  C8y C    11.3234   -8.5406
            16  O2b O     6.2580   -9.6651
            17  O5x O    12.1112   -8.2840
            18  P1b P     5.4323   -9.6651
            19  O2c O     4.6066   -9.6651
            20  O1c O     5.4289  -10.4907
            21  O3b O     5.4289   -8.8393
            22  P1b P     3.7843   -9.6616
            23  O2b O     2.9552   -9.6616
            24  O1c O     3.7774  -10.4838
            25  O3b O     3.7774   -8.8359
            26  C1y C     2.2405  -10.0707
            27  O2x O     1.5293   -9.6616
            28  C1y C     2.2405  -10.8963
            29  C1y C     0.8147  -10.0707
            30  C1y C     1.5293  -11.3096
            31  O1a O     2.9552  -11.3096
            32  C1y C     0.8147  -10.8963
            33  C1b C     0.1000   -9.6616
            34  N1a N     1.5293  -12.1353
            35  O1a O     0.1000  -11.3096
            36  O1a O    -0.6103  -10.0707
BOND        38
            1     1   2 1 #Up
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     4   9 1 #Down
            9     5  10 1
            10    5  11 2
            11    6  12 2
            12    7  13 1 #Up
            13    8  14 1 #Down
            14   10  15 1
            15   13  16 1
            16   15  17 2
            17   16  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   23  26 1
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   28  31 1 #Down
            31   29  32 1
            32   29  33 1 #Up
            33   30  34 1 #Up
            34   32  35 1 #Down
            35   33  36 1
            36    7   8 1
            37   12  15 1
            38   30  32 1


entry: C12212
name: --- - Kanosamine - D-Kanosamine
formula: C6H13NO5
kcf:
ATOM        12
            1   O1a O    23.6802  -12.2450
            2   C1y C    22.9655  -12.6541
            3   O2x O    22.2543  -12.2450
            4   C1y C    22.9655  -13.4797
            5   C1y C    21.5397  -12.6541
            6   C1y C    22.2543  -13.8930
            7   O1a O    23.6802  -13.8930
            8   C1y C    21.5397  -13.4797
            9   C1b C    20.8250  -12.2450
            10  N1a N    22.2543  -14.7187
            11  O1a O    20.8250  -13.8930
            12  O1a O    20.1147  -12.6541
BOND        12
            1     2   1 1 #Either
            2     2   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     4   7 1 #Down
            7     5   8 1
            8     5   9 1 #Up
            9     6  10 1 #Up
            10    8  11 1 #Down
            11    9  12 1
            12    6   8 1


entry: C12213
name: --- - Kanosamine 6-phosphate - D-Kanosamine 6-phosphate
formula: C6H14NO8P
kcf:
ATOM        16
            1   P1b P     3.3897  -16.9289
            2   O1c O     2.5640  -16.9289
            3   O1c O     3.3863  -17.7545
            4   O3b O     3.3863  -16.1031
            5   O2b O     4.2147  -16.9291
            6   O1a O     7.7802  -16.5200
            7   C1y C     7.0655  -16.9291
            8   O2x O     6.3543  -16.5200
            9   C1y C     7.0655  -17.7547
            10  C1y C     5.6397  -16.9291
            11  C1y C     6.3543  -18.1680
            12  O1a O     7.7802  -18.1680
            13  C1y C     5.6397  -17.7547
            14  C1b C     4.9250  -16.5200
            15  N1a N     6.3543  -18.9937
            16  O1a O     4.9250  -18.1680
BOND        16
            1     1   3 1
            2     1   4 2
            3     1   5 1
            4     1   2 1
            5     7   6 1 #Either
            6     7   8 1
            7     7   9 1
            8     8  10 1
            9     9  11 1
            10    9  12 1 #Down
            11   10  13 1
            12   10  14 1 #Up
            13   11  15 1 #Up
            14   13  16 1 #Down
            15   14   5 1
            16   11  13 1


entry: C12214
name: --- - Aminofructose 6-phosphate - Amino-D-fructose 6-phosphate
formula: C6H14NO8P
kcf:
ATOM        16
            1   C1y C    22.6480  -21.2926
            2   O2x O    23.3135  -20.8133
            3   C1y C    22.9135  -22.0753
            4   C1b C    21.8583  -21.0443
            5   C1z C    24.0031  -21.3098
            6   C1y C    23.7514  -22.0753
            7   O1a O    22.4342  -22.7546
            8   O2b O    21.3617  -21.7098
            9   C1b C    24.5824  -20.7167
            10  O1a O    24.7583  -21.5857
            11  N1a N    24.2376  -22.7512
            12  P1b P    20.5307  -21.7064
            13  O1a O    25.3790  -20.9236
            14  O1c O    19.7066  -21.6995
            15  O1c O    20.5273  -22.5305
            16  O3b O    20.5273  -20.8788
BOND        16
            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 #Either
            9     5  10 1
            10    6  11 1 #Up
            11    8  12 1
            12    9  13 1
            13   12  14 1
            14   12  15 1
            15   12  16 2
            16    5   6 1


entry: C12215
name: --- - Iminoerythrose 4-phosphate - Imino-D-erythrose 4-phosphate
formula: C4H10NO6P
kcf:
ATOM        12
            1   P1b P     5.4928  -29.5944
            2   O2b O     4.7445  -29.5910
            3   O1c O     5.5066  -30.3289
            4   O1c O     5.4790  -28.8875
            5   O3b O     6.2721  -29.5910
            6   C1b C     4.0928  -29.2151
            7   C1c C     4.0928  -28.2530
            8   C1c C     4.0928  -27.5013
            9   O1a O     4.8445  -28.2530
            10  C2b C     4.0928  -26.7530
            11  O1a O     4.8445  -27.5013
            12  N2a N     4.7445  -26.3772
BOND        11
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     1   5 2
            5     2   6 1
            6     6   7 1
            7     7   8 1
            8     7   9 1
            9     8  10 1
            10    8  11 1
            11   10  12 2


entry: C12216
name: --- - Mycobactin S
formula: C44H69N5O10
kcf:
ATOM        59
            1   C1y C     6.6817   -5.2693
            2   C5x C     7.4262   -4.9187
            3   N1y N     8.1760   -5.2849
            4   C1x C     6.4847   -6.0776
            5   C1x C     8.3543   -6.0974
            6   C1x C     7.0019   -6.7287
            7   C1x C     7.8279   -6.7346
            8   O2x O    -1.2095   -6.3923
            9   C1x C    -0.4305   -6.1161
            10  C1y C    -0.4501   -5.2888
            11  N2x N    -1.2448   -5.0559
            12  C2y C    -1.7112   -5.7384
            13  C8x C    -4.1867   -5.7317
            14  C8x C    -3.7752   -6.4499
            15  C8x C    -2.9514   -6.4517
            16  C8y C    -2.5355   -5.7375
            17  C8y C    -2.9470   -5.0193
            18  C8x C    -3.7744   -5.0196
            19  O1a O    -2.5342   -4.3061
            20  C5a C     0.2583   -4.8750
            21  N1b N     0.9708   -5.2833
            22  C1c C     1.6875   -4.8708
            23  C7a C     2.4000   -5.2792
            24  O7a O     3.1125   -4.8667
            25  C1c C     3.8250   -5.2750
            26  C1b C     4.5375   -4.8625
            27  C5a C     5.2542   -5.2708
            28  N1b N     5.9667   -4.8583
            29  O5a O     0.2550   -4.0500
            30  C1b C     1.6815   -4.0458
            31  C1b C     0.9672   -3.6349
            32  C1b C     0.9654   -2.8099
            33  C1b C     1.6779   -2.3958
            34  N1c N     2.3964   -2.8068
            35  C5a C     3.1083   -2.3917
            36  C2b C     3.8208   -2.8000
            37  C2b C     4.5333   -2.3875
            38  C1b C     5.2458   -2.7958
            39  O7a O     2.4018   -6.1042
            40  C1a C     3.8268   -6.1000
            41  O5a O     5.2560   -6.0958
            42  O5x O     7.4372   -4.0938
            43  O1b O     2.3875   -3.6292
            44  O5a O     3.1053   -1.5667
            45  O1b O     8.8251   -4.7770
            46  C1b C     5.9542   -2.3792
            47  C1b C     6.6667   -2.7875
            48  C1b C     7.3792   -2.3750
            49  C1b C     8.0917   -2.7833
            50  C1b C     8.8050   -2.3689
            51  C1b C     9.5206   -2.7795
            52  C1b C    10.2292   -2.3667
            53  C1b C    10.9417   -2.7750
            54  C1b C    11.6542   -2.3625
            55  C1b C    12.3667   -2.7708
            56  C1b C    13.0792   -2.3583
            57  C1b C    13.7917   -2.7667
            58  C1b C    14.5042   -2.3542
            59  C1a C    15.2191   -2.7658
BOND        61
            1    20  29 2
            2    22  30 1
            3     3   5 1
            4    30  31 1
            5    13  14 2
            6    31  32 1
            7    14  15 1
            8    32  33 1
            9    15  16 2
            10   33  34 1
            11   16  17 1
            12   34  35 1
            13   17  18 2
            14   35  36 1
            15   18  13 1
            16   36  37 2
            17    2   3 1
            18   37  38 1
            19   17  19 1
            20   16  12 1
            21   23  39 2
            22    4   6 1
            23   25  40 1
            24   10  20 1
            25    8   9 1
            26   27  41 2
            27   20  21 1
            28    2  42 2
            29    9  10 1
            30   34  43 1
            31   21  22 1
            32   35  44 2
            33   10  11 1
            34    3  45 1
            35   38  46 1
            36   22  23 1
            37   46  47 1
            38   11  12 2
            39   47  48 1
            40   23  24 1
            41   48  49 1
            42   12   8 1
            43   49  50 1
            44   24  25 1
            45   50  51 1
            46    1   2 1
            47   51  52 1
            48   25  26 1
            49   52  53 1
            50    5   7 1
            51   53  54 1
            52   26  27 1
            53   54  55 1
            54    6   7 1
            55   55  56 1
            56   27  28 1
            57   56  57 1
            58   28   1 1
            59   57  58 1
            60    1   4 1
            61   58  59 1


entry: C12217
name: --- - Fe(CN)3 - Ferric cyanide - Iron cyanide (Fe(CN)3)
formula: C3FeN3
kcf:
ATOM        7
            1   Z   Fe   16.3125  -13.2971
            2   C3b C    17.1367  -12.7781
            3   C3b C    15.4917  -12.8023
            4   C3b C    16.3125  -14.2883
            5   N3a N    17.7171  -12.4191
            6   N3a N    14.9044  -12.4495
            7   N3a N    16.3125  -14.9698
BOND        6
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 3
            5     3   6 3
            6     4   7 3


entry: C12218
name: --- - Fe(CN)2 - Iron cyanide (Fe(CN)2)
formula: C2FeN2
kcf:
ATOM        5
            1   Z   Fe   17.8833  -36.3934
            2   C3b C    18.5983  -35.9801
            3   C3b C    17.1684  -35.9801
            4   N3a N    19.3125  -35.5667
            5   N3a N    16.4542  -35.5667
BOND        4
            1     1   2 1
            2     1   3 1
            3     2   4 3
            4     3   5 3


entry: C12219
name: --- - Corynebactin - Bacillibactin
formula: C39H42N6O18
kcf:
ATOM        63
            1   N1b N     0.7729   -8.8975
            2   C5a C     0.0472   -8.4837
            3   C8y C    -0.6666   -8.8975
            4   O5a O     0.0472   -7.6554
            5   C8y C    -1.3810   -8.4803
            6   C8x C    -0.6631   -9.7223
            7   C8y C    -2.0990   -8.8941
            8   O1a O    -1.3776   -7.6478
            9   C8x C    -1.3810  -10.1403
            10  C8x C    -2.0990   -9.7223
            11  O1a O    -2.8204   -8.4803
            12  C8y C     5.0300  -15.2944
            13  C5a C     5.4636  -14.5846
            14  C8y C     4.2023  -15.2656
            15  C8x C     5.4241  -16.0120
            16  N1b N     5.0650  -13.8603
            17  O5a O     6.2902  -14.6088
            18  C8y C     3.7705  -15.9724
            19  O1a O     3.7996  -14.5395
            20  C8x C     4.9922  -16.7188
            21  C8x C     4.1652  -16.7033
            22  O1a O     2.9363  -15.9525
            23  N1b N     9.3649   -8.8991
            24  C5a C    10.0829   -8.4853
            25  C8y C    10.8009   -8.8991
            26  O5a O    10.0829   -7.6570
            27  C8y C    11.5112   -8.4888
            28  C8x C    10.7974   -9.7308
            29  C8y C    12.2250   -8.8991
            30  O1a O    11.5112   -7.6570
            31  C8x C    11.5112  -10.1454
            32  C8x C    12.2250   -9.7308
            33  O1a O    12.9471   -8.4888
            34  C1y C     5.0659  -11.3871
            35  C7x C     5.7880  -10.9767
            36  C1y C     4.3480  -10.9767
            37  O7x O     5.7880  -10.1484
            38  O7x O     6.5053  -11.3871
            39  O7x O     4.3480  -10.1484
            40  C1y C     6.5053   -9.7263
            41  C7x C     3.6300   -9.7263
            42  C1y C     6.5053   -8.8980
            43  C1y C     3.6300   -8.8980
            44  O7x O     2.9162  -10.1484
            45  C7x C     5.7880   -8.4842
            46  C1y C     4.3480   -8.4842
            47  O7x O     5.0659   -8.8980
            48  O7x O     5.7880   -7.6558
            49  N1b N     7.2197   -8.4854
            50  C1a C     7.2215  -10.1358
            51  N1b N     5.0648  -12.2121
            52  C1a C     3.6344  -11.3907
            53  C1a C     4.3480   -7.6592
            54  C5a C     7.9342   -8.8978
            55  C1b C     8.6486   -8.4851
            56  O5a O     7.9344   -9.7228
            57  C5a C     4.3498  -12.6237
            58  C1b C     4.3488  -13.4487
            59  O5a O     3.6359  -12.2102
            60  N1b N     2.9157   -8.4852
            61  C5a C     2.2011   -8.8975
            62  C1b C     1.4868   -8.4847
            63  O5a O     2.2008   -9.7225
BOND        66
            1    28  31 2
            2    29  32 2
            3    29  33 1
            4    31  32 1
            5     7  11 1
            6    12  13 1
            7    12  14 1
            8    12  15 2
            9    13  16 1
            10   13  17 2
            11   14  18 2
            12   14  19 1
            13   15  20 1
            14   18  21 1
            15   18  22 1
            16   20  21 2
            17    9  10 2
            18    1   2 1
            19   34  35 1
            20   34  36 1
            21   35  37 1
            22   35  38 2
            23   36  39 1
            24   37  40 1
            25   39  41 1
            26   40  42 1
            27   41  43 1
            28   41  44 2
            29   42  45 1
            30   43  46 1
            31   45  47 1
            32   45  48 2
            33   46  47 1
            34    2   3 1
            35   42  49 1 #Up
            36    2   4 2
            37   40  50 1 #Up
            38    3   5 1
            39   34  51 1 #Up
            40    3   6 2
            41   36  52 1 #Up
            42    5   7 2
            43   46  53 1 #Up
            44    5   8 1
            45   49  54 1
            46    6   9 1
            47   54  55 1
            48    7  10 1
            49   54  56 2
            50   23  24 1
            51   51  57 1
            52   24  25 1
            53   57  58 1
            54   24  26 2
            55   57  59 2
            56   55  23 1
            57   58  16 1
            58   25  27 2
            59   43  60 1 #Up
            60   25  28 1
            61   60  61 1
            62   27  29 1
            63   61  62 1
            64   62   1 1
            65   27  30 1
            66   61  63 2


entry: C12220
name: --- - Myxochelin A
formula: C20H24N2O7
kcf:
ATOM        29
            1   C8x C     1.0875  -11.5250
            2   C8x C     1.0875  -12.3542
            3   C8x C     1.8079  -12.7709
            4   C8y C     2.5241  -12.3542
            5   C8y C     2.5241  -11.5250
            6   C8y C     1.8079  -11.1125
            7   O1a O     3.2430  -11.1131
            8   O1a O     3.2430  -12.7703
            9   C5a C     1.8089  -10.2834
            10  O5a O     2.5281   -9.8676
            11  N1b N     1.0908   -9.8658
            12  N1b N    -3.2083   -9.8750
            13  C1b C    -2.4916   -9.4625
            14  C1b C    -1.7750   -9.8709
            15  C1b C    -1.0583   -9.4584
            16  C1b C    -0.3458   -9.8667
            17  C1c C     0.3709   -9.4542
            18  C8x C    -4.6458  -11.5334
            19  C8x C    -4.6458  -12.3625
            20  C8x C    -3.9254  -12.7792
            21  C8y C    -3.2093  -12.3625
            22  C8y C    -3.2093  -11.5334
            23  C8y C    -3.9254  -11.1209
            24  O1a O    -2.4915  -11.1224
            25  O1a O    -2.4903  -12.7787
            26  C5a C    -3.9244  -10.2917
            27  O5a O    -4.6425   -9.8741
            28  C1b C     0.3697   -8.6250
            29  O1a O     1.0877   -8.2073
BOND        30
            1    14  15 1
            2     1   2 2
            3    15  16 1
            4     4   8 1
            5    16  17 1
            6    17  11 1
            7     2   3 1
            8     6   9 1
            9     3   4 2
            10    9  10 2
            11    4   5 1
            12    9  11 1
            13   18  19 2
            14   19  20 1
            15   20  21 2
            16   21  22 1
            17   22  23 2
            18   23  18 1
            19    5   6 2
            20   22  24 1
            21    6   1 1
            22   21  25 1
            23   12  13 1
            24   23  26 1
            25   26  12 1
            26   26  27 2
            27   13  14 1
            28   17  28 1
            29    5   7 1
            30   28  29 1


entry: C12221
name: --- - Myxochelin B
formula: C20H25N3O6
kcf:
ATOM        29
            1   C8x C     6.8500  -13.1333
            2   C8x C     6.8500  -13.9625
            3   C8x C     7.5704  -14.3792
            4   C8y C     8.2866  -13.9625
            5   C8y C     8.2866  -13.1333
            6   C8y C     7.5704  -12.7208
            7   O1a O     9.0055  -12.7214
            8   O1a O     9.0055  -14.3786
            9   C5a C     7.5714  -11.8917
            10  O5a O     8.2906  -11.4759
            11  N1b N     6.8533  -11.4741
            12  N1b N     2.5542  -11.4833
            13  C1b C     3.2709  -11.0708
            14  C1b C     3.9875  -11.4792
            15  C1b C     4.7042  -11.0667
            16  C1b C     5.4167  -11.4750
            17  C1c C     6.1334  -11.0625
            18  C8x C     1.1167  -13.1417
            19  C8x C     1.1167  -13.9708
            20  C8x C     1.8371  -14.3875
            21  C8y C     2.5532  -13.9708
            22  C8y C     2.5532  -13.1417
            23  C8y C     1.8371  -12.7292
            24  O1a O     3.2710  -12.7307
            25  O1a O     3.2722  -14.3870
            26  C5a C     1.8381  -11.9000
            27  O5a O     1.1200  -11.4824
            28  C1b C     6.1322  -10.2333
            29  N1a N     6.8502   -9.8156
BOND        30
            1    14  15 1
            2     1   2 2
            3    15  16 1
            4     4   8 1
            5    16  17 1
            6    17  11 1
            7     2   3 1
            8     6   9 1
            9     3   4 2
            10    9  10 2
            11    4   5 1
            12    9  11 1
            13   18  19 2
            14   19  20 1
            15   20  21 2
            16   21  22 1
            17   22  23 2
            18   23  18 1
            19    5   6 2
            20   22  24 1
            21    6   1 1
            22   21  25 1
            23   12  13 1
            24   23  26 1
            25   26  12 1
            26   26  27 2
            27   13  14 1
            28   17  28 1
            29    5   7 1
            30   28  29 1


entry: C12222
name: --- - Hydroxysanguinarine
formula: C20H13NO5
kcf:
ATOM        26
            1   C8y C    16.9898  -16.6939
            2   C8y C    16.2761  -17.1047
            3   C8y C    17.7076  -17.1201
            4   C8x C    17.0037  -15.8723
            5   C8y C    16.2607  -17.9277
            6   C8x C    15.5597  -16.6799
            7   C8y C    18.4213  -16.7163
            8   N4y N    17.7006  -17.9487
            9   C8x C    17.7230  -15.4685
            10  C8y C    16.9785  -18.3539
            11  C8x C    14.8390  -17.0977
            12  C8y C    18.4352  -15.8891
            13  C8x C    19.1251  -17.1355
            14  C1a C    18.4184  -18.3610
            15  C8x C    19.1476  -15.4909
            16  C8y C    19.8430  -16.7261
            17  C8y C    19.8569  -15.9031
            18  O2x O    20.6183  -16.9954
            19  O2x O    20.6408  -15.6676
            20  C1x C    21.1146  -16.3378
            21  C8y C    15.5447  -18.3490
            22  C8y C    14.8320  -17.9263
            23  O2x O    14.2097  -18.4735
            24  C1x C    14.5379  -19.2343
            25  O2x O    15.3629  -19.1574
            26  O5x O    16.9684  -19.1788
BOND        31
            1     2   6 1
            2     3   7 1
            3     3   8 1
            4     4   9 2
            5     5  21 1
            6     5  10 1
            7     6  11 2
            8     7  12 2
            9     7  13 1
            10    8  14 1
            11   12  15 1
            12   13  16 2
            13   15  17 2
            14   16  18 1
            15   17  19 1
            16   18  20 1
            17    8  10 1
            18    9  12 1
            19   11  22 1
            20   16  17 1
            21   19  20 1
            22    1   2 1
            23    1   3 2
            24    1   4 1
            25    2   5 2
            26   21  22 2
            27   22  23 1
            28   23  24 1
            29   24  25 1
            30   25  21 1
            31   10  26 2


entry: C12223
name: --- - N-Methyl-2,3,7,8-tetramethoxy-5,6-dihydrobenzophenathridine-6- ethanoic acid
formula: C24H25NO6
kcf:
ATOM        31
            1   C8x C    17.3083  -15.2958
            2   C8x C    18.0245  -14.8833
            3   C8y C    18.7365  -15.2958
            4   C8y C    18.7330  -16.1208
            5   C8x C    19.4457  -16.5364
            6   C8x C    19.4528  -14.8864
            7   C8y C    20.1655  -15.3019
            8   C8y C    20.1580  -16.1248
            9   C8y C    18.0245  -16.5333
            10  C8y C    17.3083  -16.1208
            11  C1y C    17.3100  -17.7738
            12  N1y N    18.0254  -17.3598
            13  C8y C    16.5939  -17.3613
            14  C8y C    16.5945  -16.5365
            15  C8x C    15.8804  -16.1235
            16  C8x C    15.1658  -16.5354
            17  C8y C    15.1652  -17.3602
            18  C8y C    15.8792  -17.7732
            19  O2a O    20.8827  -14.8942
            20  O2a O    20.8707  -16.5404
            21  C1a C    21.5944  -15.3115
            22  C1a C    21.5869  -16.1310
            23  C1a C    18.7403  -17.7716
            24  O2a O    15.8786  -18.5982
            25  C1a C    15.1638  -19.0102
            26  O2a O    14.4504  -17.7722
            27  C1a C    13.7362  -17.3592
            28  C1b C    17.3109  -18.5988
            29  C6a C    18.0258  -19.0106
            30  O6a O    18.0267  -19.8356
            31  O6a O    18.7398  -18.5973
BOND        34
            1     6   3 1
            2     2   1 2
            3    13  14 2
            4    14  15 1
            5    15  16 2
            6    16  17 1
            7    17  18 2
            8    18  13 1
            9     7   8 1
            10    7  19 1
            11    1  10 1
            12    8  20 1
            13    9   4 1
            14   19  21 1
            15    3   2 1
            16   20  22 1
            17    3   4 2
            18   12  23 1
            19    9  10 2
            20   18  24 1
            21   10  14 1
            22   24  25 1
            23   13  11 1
            24   17  26 1
            25   11  12 1
            26   26  27 1
            27   12   9 1
            28   11  28 1 #Up
            29    4   5 1
            30   28  29 1
            31    5   8 2
            32   29  30 2
            33    7   6 2
            34   29  31 1


entry: C12224
name: --- - N-Methyl-2,3,7,8-tetramethoxybenzophenanthridine-6(5H)-one
formula: C22H21NO5
kcf:
ATOM        28
            1   C8x C    17.3083  -15.8125
            2   C8x C    18.0245  -15.4000
            3   C8y C    18.7365  -15.8125
            4   C8y C    18.7330  -16.6375
            5   C8x C    19.4457  -17.0530
            6   C8x C    19.4528  -15.4031
            7   C8y C    20.1655  -15.8186
            8   C8y C    20.1580  -16.6414
            9   C8y C    18.0245  -17.0500
            10  C8y C    17.3083  -16.6375
            11  C8y C    17.3101  -18.2905
            12  N4y N    18.0254  -17.8765
            13  C8y C    16.5939  -17.8780
            14  C8y C    16.5945  -17.0531
            15  C8x C    15.8804  -16.6402
            16  C8x C    15.1658  -17.0521
            17  C8y C    15.1652  -17.8769
            18  C8y C    15.8792  -18.2899
            19  O2a O    20.8827  -15.4109
            20  O2a O    20.8707  -17.0570
            21  C1a C    21.5944  -15.8281
            22  C1a C    21.5869  -16.6477
            23  C1a C    18.7403  -18.2882
            24  O2a O    15.8786  -19.1149
            25  C1a C    15.1638  -19.5268
            26  O2a O    14.4504  -18.2889
            27  C1a C    13.7362  -17.8758
            28  O5x O    17.3109  -19.1155
BOND        31
            1     4   5 1
            2     5   8 2
            3     7   6 2
            4     6   3 1
            5     2   1 1
            6    13  14 2
            7    14  15 1
            8    15  16 2
            9    16  17 1
            10   17  18 2
            11   18  13 1
            12    7   8 1
            13    7  19 1
            14    1  10 2
            15    8  20 1
            16    9   4 2
            17   19  21 1
            18    3   2 2
            19   20  22 1
            20    3   4 1
            21   12  23 1
            22    9  10 1
            23   18  24 1
            24   10  14 1
            25   24  25 1
            26   13  11 1
            27   17  26 1
            28   11  12 1
            29   26  27 1
            30   12   9 1
            31   11  28 2


entry: C12225
name: --- - 6-Oxochelerythrine - Oxychelerythrine
formula: C21H17NO5
kcf:
ATOM        27
            1   C8x C    17.3833  -15.7750
            2   C8x C    18.0995  -15.3625
            3   C8y C    18.8115  -15.7750
            4   C8y C    18.8080  -16.6000
            5   C8x C    19.5207  -17.0155
            6   C8x C    19.5278  -15.3656
            7   C8y C    20.2405  -15.7811
            8   C8y C    20.2389  -16.6086
            9   O2x O    21.0254  -16.8658
            10  C1x C    21.5129  -16.1972
            11  O2x O    21.0279  -15.5269
            12  C8y C    18.0995  -17.0125
            13  C8y C    17.3833  -16.6000
            14  C8y C    17.3850  -18.2530
            15  N4y N    18.1004  -17.8390
            16  C8y C    16.6689  -17.8405
            17  C8y C    16.6695  -17.0156
            18  C8x C    15.9554  -16.6027
            19  C8x C    15.2408  -17.0146
            20  C8y C    15.2402  -17.8394
            21  C8y C    15.9542  -18.2524
            22  O2a O    14.5254  -18.2514
            23  O2a O    15.9536  -19.0774
            24  O5x O    17.3859  -19.0780
            25  C1a C    18.8153  -18.2507
            26  C1a C    13.8112  -17.8383
            27  C1a C    15.2388  -19.4893
BOND        31
            1     4   5 1
            2     5   8 2
            3     7   6 2
            4    12  13 2
            5    13  17 1
            6    16  14 1
            7    14  15 1
            8    15  12 1
            9     6   3 1
            10    2   1 2
            11    1  13 1
            12   12   4 1
            13    3   2 1
            14   16  17 2
            15   17  18 1
            16   18  19 2
            17   19  20 1
            18   20  21 2
            19   21  16 1
            20    7   8 1
            21   20  22 1
            22    8   9 1
            23   21  23 1
            24    9  10 1
            25   14  24 2
            26   10  11 1
            27   15  25 1
            28   11   7 1
            29   22  26 1
            30    3   4 2
            31   23  27 1


entry: C12226
name: --- - Norchelerythrine
formula: C20H15NO4
kcf:
ATOM        25
            1   C8x C    17.3833  -15.7750
            2   C8x C    18.0995  -15.3625
            3   C8y C    18.8115  -15.7750
            4   C8y C    18.8080  -16.6000
            5   C8x C    19.5207  -17.0155
            6   C8x C    19.5278  -15.3656
            7   C8y C    20.2405  -15.7811
            8   C8y C    20.2389  -16.6086
            9   O2x O    21.0254  -16.8658
            10  C1x C    21.5129  -16.1972
            11  O2x O    21.0279  -15.5269
            12  C8y C    18.0995  -17.0125
            13  C8y C    17.3833  -16.6000
            14  C8x C    17.3850  -18.2530
            15  N5x N    18.1004  -17.8390
            16  C8y C    16.6689  -17.8405
            17  C8y C    16.6695  -17.0156
            18  C8x C    15.9554  -16.6027
            19  C8x C    15.2408  -17.0146
            20  C8y C    15.2402  -17.8394
            21  C8y C    15.9542  -18.2524
            22  O2a O    14.5254  -18.2514
            23  O2a O    15.9536  -19.0774
            24  C1a C    13.8112  -17.8383
            25  C1a C    15.2388  -19.4893
BOND        29
            1    11   7 1
            2     3   4 2
            3     4   5 1
            4     5   8 2
            5     7   6 2
            6    13  17 1
            7    16  14 1
            8    14  15 2
            9    15  12 1
            10    6   3 1
            11    2   1 2
            12    1  13 1
            13   12   4 1
            14    3   2 1
            15   16  17 2
            16   17  18 1
            17   18  19 2
            18   19  20 1
            19   20  21 2
            20   21  16 1
            21    7   8 1
            22   20  22 1
            23    8   9 1
            24   21  23 1
            25    9  10 1
            26   22  24 1
            27   10  11 1
            28   23  25 1
            29   13  12 2


entry: C12227
name: --- - Chelerythrine
formula: C21H18NO4
kcf:
ATOM        26
            1   C8y C    18.1121  -17.0220
            2   C8y C    17.3948  -16.5944
            3   C8y C    18.8397  -16.6116
            4   N5y N    18.1086  -17.8530 #+
            5   C8y C    16.6741  -17.0047
            6   C8x C    17.4052  -15.7634
            7   C8y C    18.8466  -15.7841
            8   C8x C    19.5431  -17.0358
            9   C8x C    17.3810  -18.2565
            10  C1a C    18.8293  -18.2634
            11  C8y C    16.6603  -17.8358
            12  C8x C    15.9569  -16.5841
            13  C8x C    18.1293  -15.3634
            14  C8x C    19.5638  -15.3806
            15  C8y C    15.9465  -18.2530
            16  C8x C    15.2328  -17.0013
            17  C8y C    15.2259  -17.8323
            18  O2a O    15.9397  -19.0806
            19  O2a O    14.5017  -18.2323
            20  C1a C    13.7914  -17.8116
            21  C1a C    15.2219  -19.4872
            22  C8y C    20.2707  -15.7978
            23  C8y C    20.2644  -16.6255
            24  O2x O    21.0497  -16.8872
            25  C1x C    21.5411  -16.2213
            26  O2x O    21.0598  -15.5480
BOND        30
            1     3   7 1
            2     3   8 2
            3     4   9 2
            4     4  10 1
            5     5  11 2
            6     5  12 1
            7     6  13 2
            8     7  14 2
            9     8  23 1
            10   11  15 1
            11   12  16 2
            12   14  22 1
            13   15  17 2
            14   15  18 1
            15   17  19 1
            16   19  20 1
            17    7  13 1
            18    9  11 1
            19   16  17 1
            20   18  21 1
            21    1   2 2
            22    1   3 1
            23    1   4 1
            24    2   5 1
            25    2   6 1
            26   22  23 2
            27   23  24 1
            28   24  25 1
            29   25  26 1
            30   26  22 1


entry: C12228
name: --- - Sanguilutine
formula: C23H24NO5
kcf:
ATOM        29
            1   C8y C    18.0329  -17.0512
            2   C8y C    17.3156  -16.6236
            3   C8y C    18.7605  -16.6408
            4   N5y N    18.0294  -17.8822 #+
            5   C8y C    16.5949  -17.0339
            6   C8x C    17.3260  -15.7926
            7   C8y C    18.7674  -15.8133
            8   C8x C    19.4639  -17.0650
            9   C8x C    17.3018  -18.2857
            10  C1a C    18.7501  -18.2926
            11  C8y C    16.5811  -17.8650
            12  C8y C    15.8777  -16.6133
            13  C8x C    18.0501  -15.3926
            14  C8x C    19.4846  -15.4098
            15  C8y C    20.1811  -16.6546
            16  C8y C    15.8673  -18.2822
            17  C8x C    15.1536  -17.0305
            18  C8y C    20.1915  -15.8270
            19  C8y C    15.1467  -17.8615
            20  O2a O    15.8605  -19.1098
            21  O2a O    14.4225  -18.2615
            22  C1a C    13.7122  -17.8408
            23  C1a C    15.1427  -19.5164
            24  O2a O    20.9105  -15.4224
            25  O2a O    20.8922  -17.0729
            26  C1a C    21.6113  -16.6677
            27  C1a C    21.6199  -15.8428
            28  O2a O    15.8809  -15.7883
            29  C1a C    15.1680  -15.3730
BOND        32
            1     3   8 1
            2     4   9 1
            3     4  10 1
            4     5  11 1
            5     5  12 1
            6     6  13 2
            7     7  14 1
            8     8  15 2
            9    11  16 1
            10   12  17 2
            11   14  18 2
            12   16  19 2
            13   16  20 1
            14   19  21 1
            15   21  22 1
            16    7  13 1
            17    9  11 2
            18   15  18 1
            19   17  19 1
            20   20  23 1
            21    1   2 1
            22   18  24 1
            23    1   3 1
            24   15  25 1
            25   24  27 1
            26   25  26 1
            27    1   4 2
            28    2   5 2
            29    2   6 1
            30   12  28 1
            31    3   7 2
            32   28  29 1


entry: C12229
name: --- - Chelilutine
formula: C22H20NO5
kcf:
ATOM        28
            1   C8y C    18.1121  -17.0345
            2   C8y C    17.3948  -16.6069
            3   C8y C    18.8397  -16.6241
            4   N5y N    18.1086  -17.8655 #+
            5   C8y C    16.6741  -17.0172
            6   C8x C    17.4052  -15.7759
            7   C8y C    18.8466  -15.7966
            8   C8x C    19.5431  -17.0483
            9   C8x C    17.3810  -18.2690
            10  C1a C    18.8293  -18.2759
            11  C8y C    16.6603  -17.8483
            12  C8y C    15.9569  -16.5966
            13  C8x C    18.1293  -15.3759
            14  C8x C    19.5638  -15.3931
            15  C8y C    15.9465  -18.2655
            16  C8x C    15.2328  -17.0138
            17  C8y C    15.2259  -17.8448
            18  O2a O    15.9397  -19.0931
            19  O2a O    14.5017  -18.2448
            20  C1a C    13.7914  -17.8241
            21  C1a C    15.2219  -19.4997
            22  O2a O    15.9601  -15.7716
            23  C1a C    15.2472  -15.3564
            24  C8y C    20.2707  -15.8103
            25  C8y C    20.2630  -16.6336
            26  O2x O    21.0437  -16.8953
            27  C1x C    21.5337  -16.2337
            28  O2x O    21.0560  -15.5632
BOND        32
            1     4   9 1
            2     4  10 1
            3     5  11 1
            4     5  12 1
            5     6  13 2
            6     7  14 1
            7     8  25 2
            8    11  15 1
            9    12  16 2
            10   14  24 2
            11   15  17 2
            12   15  18 1
            13   17  19 1
            14   19  20 1
            15    7  13 1
            16    9  11 2
            17   16  17 1
            18   18  21 1
            19    1   2 1
            20   12  22 1
            21    1   3 1
            22   22  23 1
            23    1   4 2
            24    2   5 2
            25    2   6 1
            26    3   7 2
            27    3   8 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  24 1


entry: C12230
name: --- - Sanguirubine
formula: C22H20NO5
kcf:
ATOM        28
            1   C8y C    16.9065  -16.7314
            2   C8y C    16.1928  -17.1422
            3   C8y C    17.6243  -17.1576
            4   C8x C    16.9205  -15.9098
            5   C8y C    16.1774  -17.9652
            6   C8y C    15.4764  -16.7174
            7   C8y C    18.3380  -16.7538
            8   N5y N    17.6173  -17.9862 #+
            9   C8x C    17.6397  -15.5060
            10  C8x C    16.8953  -18.3914
            11  C8x C    14.7557  -17.1352
            12  O2a O    15.4819  -15.8944
            13  C8y C    18.3520  -15.9266
            14  C8x C    19.0419  -17.1730
            15  C1a C    18.3351  -18.3985
            16  C1a C    14.7641  -15.4807
            17  C8x C    19.0643  -15.5284
            18  C8y C    19.7597  -16.7636
            19  C8y C    19.7737  -15.9406
            20  C8y C    15.4614  -18.3865
            21  C8y C    14.7487  -17.9638
            22  O2x O    14.1264  -18.5110
            23  C1x C    14.4546  -19.2718
            24  O2x O    15.2796  -19.1949
            25  O2a O    20.4922  -15.5352
            26  O2a O    20.4695  -17.1840
            27  C1a C    21.2025  -15.9547
            28  C1a C    21.1885  -16.7795
BOND        32
            1     4   9 2
            2     5  20 1
            3     5  10 1
            4     6  11 2
            5     6  12 1
            6     7  13 2
            7     7  14 1
            8     8  15 1
            9    12  16 1
            10   13  17 1
            11   14  18 2
            12   17  19 2
            13    8  10 2
            14    9  13 1
            15   11  21 1
            16   18  19 1
            17    1   2 1
            18    1   3 2
            19    1   4 1
            20    2   5 2
            21   20  21 2
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  20 1
            26   19  25 1
            27    2   6 1
            28   18  26 1
            29    3   7 1
            30   25  27 1
            31    3   8 1
            32   26  28 1


entry: C12231
name: --- - Epinorgalanthamine
formula: C16H19NO3
kcf:
ATOM        20
            1   C8y C    22.5500   -7.3333
            2   C8x C    22.5500   -8.1583
            3   C8x C    23.2662   -8.5708
            4   C8y C    23.9782   -8.1583
            5   C8y C    23.9782   -7.3333
            6   C8y C    23.2662   -6.9208
            7   C1z C    24.6918   -6.9223
            8   C2x C    25.4059   -7.3354
            9   C2x C    26.1207   -6.9234
            10  C1y C    26.1213   -6.0984
            11  C1x C    25.4071   -5.6854
            12  C1y C    24.6924   -6.0973
            13  O2x O    23.5500   -5.9167
            14  C1x C    24.6930   -8.5703
            15  C1x C    24.6875   -7.7458
            16  C1x C    25.2708   -8.3292
            17  N1x N    25.1000   -9.2792
            18  O2a O    21.8357   -6.9205
            19  O1a O    26.8361   -5.6864
            20  C1a C    21.1167   -7.3250
BOND        23
            1     9  10 1
            2    10  11 1
            3    11  12 1
            4    12   7 1
            5     5   7 1
            6     6   1 1
            7    12  13 1
            8     6  13 1
            9     4  14 1
            10    1   2 2
            11    7  15 1 #Down
            12    2   3 1
            13   15  16 1
            14    3   4 2
            15   14  17 1
            16   16  17 1
            17    4   5 1
            18    1  18 1
            19    5   6 2
            20   10  19 1 #Down
            21    7   8 1
            22   18  20 1
            23    8   9 2


entry: C12232
name: --- - Sanguinine
formula: C16H19NO3
kcf:
ATOM        20
            1   C8y C    13.8958   -5.6958
            2   C8x C    13.8958   -6.5208
            3   C8x C    14.6120   -6.9333
            4   C8y C    15.3240   -6.5208
            5   C8y C    15.3240   -5.6958
            6   C8y C    14.6120   -5.2833
            7   C1z C    16.0376   -5.2848
            8   C2x C    16.7517   -5.6979
            9   C2x C    17.4665   -5.2859
            10  C1y C    17.4671   -4.4609
            11  C1x C    16.7530   -4.0479
            12  C1y C    16.0382   -4.4598
            13  O2x O    14.8958   -4.2792
            14  C1x C    16.0388   -6.9328
            15  C1x C    16.0333   -6.1083
            16  C1x C    16.6167   -6.6917
            17  N1y N    16.4458   -7.6417
            18  O1a O    13.1816   -5.2830
            19  O1a O    18.1819   -4.0489
            20  C1a C    16.5867   -8.4545
BOND        23
            1     9  10 1
            2    10  11 1
            3    11  12 1
            4    12   7 1
            5     5   7 1
            6     6   1 1
            7    12  13 1
            8     6  13 1
            9     4  14 1
            10    1   2 2
            11    7  15 1 #Down
            12    2   3 1
            13   15  16 1
            14    3   4 2
            15   14  17 1
            16   16  17 1
            17    4   5 1
            18    1  18 1
            19    5   6 2
            20   10  19 1 #Up
            21    7   8 1
            22    8   9 2
            23   17  20 1


entry: C12233
name: --- - Lycoramine - 1,2-Dihydrogalanthamine
formula: C17H23NO3
kcf:
ATOM        21
            1   C8y C    13.5875   -5.9000
            2   C8x C    13.5875   -6.7250
            3   C8x C    14.3037   -7.1375
            4   C8y C    15.0157   -5.9000
            5   C8y C    14.3037   -5.4875
            6   C1z C    15.7293   -5.4890
            7   C1x C    16.4434   -5.9020
            8   C1x C    17.1582   -5.4901
            9   C1y C    17.1588   -4.6651
            10  C1x C    16.4446   -4.2520
            11  C1y C    15.7299   -4.6640
            12  O1a O    17.8736   -4.2531
            13  C1x C    15.7250   -6.3125
            14  C8y C    15.0084   -6.7213
            15  C1x C    16.4375   -6.7250
            16  C1x C    15.7231   -7.1335
            17  N1y N    16.1292   -7.8458
            18  O2a O    12.8732   -5.4871
            19  C1a C    12.1542   -5.8917
            20  C1a C    16.1250   -8.6708
            21  O2x O    14.6292   -4.5667
BOND        24
            1    10  11 1
            2    11   6 1
            3     4   6 1
            4     5   1 1
            5     9  12 1 #Up
            6     6  13 1 #Down
            7     1   2 2
            8     2   3 1
            9    13  15 1
            10    3  14 2
            11   14  16 1
            12   14   4 1
            13   16  17 1
            14   15  17 1
            15    4   5 2
            16    1  18 1
            17    6   7 1
            18   18  19 1
            19    7   8 1
            20   17  20 1
            21    8   9 1
            22   11  21 1
            23    5  21 1
            24    9  10 1


entry: C12234
name: --- - Epinorlycoramine
formula: C16H21NO3
kcf:
ATOM        20
            1   C8y C    16.2375  -17.4208
            2   C8x C    16.2375  -18.2458
            3   C8x C    16.9537  -18.6583
            4   C8y C    17.6657  -17.4208
            5   C8y C    16.9537  -17.0083
            6   C1z C    18.3793  -17.0098
            7   C1x C    19.0934  -17.4229
            8   C1x C    19.8082  -17.0109
            9   C1y C    19.8088  -16.1859
            10  C1x C    19.0946  -15.7729
            11  C1y C    18.3799  -16.1848
            12  O1a O    20.5236  -15.7739
            13  C1x C    18.3750  -17.8333
            14  C8y C    17.6584  -18.2421
            15  C1x C    19.0875  -18.2458
            16  C1x C    18.3731  -18.6543
            17  N1x N    18.7792  -19.3667
            18  O2a O    15.5232  -17.0080
            19  C1a C    14.8042  -17.4125
            20  O2x O    17.2792  -16.0875
BOND        23
            1     9  10 1
            2    10  11 1
            3    11   6 1
            4     4   6 1
            5     5   1 1
            6     9  12 1 #Down
            7     6  13 1 #Down
            8     1   2 2
            9     2   3 1
            10   13  15 1
            11    3  14 2
            12   14  16 1
            13   14   4 1
            14   16  17 1
            15   15  17 1
            16    4   5 2
            17    1  18 1
            18    6   7 1
            19   18  19 1
            20    7   8 1
            21   11  20 1
            22    5  20 1
            23    8   9 1


entry: C12235
name: --- - Assoanine
formula: C17H17NO2
kcf:
ATOM        20
            1   C8x C    17.0007  -17.1199
            2   C1x C    20.1421  -18.3924
            3   C1x C    20.4663  -17.6199
            4   C8x C    17.0283  -18.7406
            5   C8y C    16.3042  -17.5406
            6   C8y C    16.3180  -18.3475
            7   O2a O    15.5973  -18.7717
            8   C1a C    14.8732  -18.3648
            9   O2a O    15.5822  -17.1414
            10  C1a C    14.8625  -17.5458
            11  C8y C    19.8134  -17.0836
            12  C8x C    19.8061  -16.2725
            13  C8x C    19.1000  -15.8734
            14  C8x C    18.4013  -16.2852
            15  C8y C    19.1146  -17.4955
            16  C8y C    18.4091  -17.0963
            17  C8y C    17.7107  -17.5077
            18  C8y C    17.7177  -18.3182
            19  C1x C    18.4232  -18.7174
            20  N1y N    19.1217  -18.3061
BOND        23
            1     5   9 1
            2    17   1 1
            3     9  10 1
            4    20   2 1
            5    11   3 1
            6    18   4 1
            7     1   5 2
            8    15  11 1
            9    11  12 2
            10   12  13 1
            11   13  14 2
            12   14  16 1
            13    4   6 2
            14    6   7 1
            15    7   8 1
            16    2   3 1
            17    5   6 1
            18   15  16 2
            19   16  17 1
            20   17  18 2
            21   18  19 1
            22   19  20 1
            23   20  15 1


entry: C12236
name: --- - Oxoassoanine - Dihydropratosine
formula: C17H15NO3
kcf:
ATOM        21
            1   C8x C    17.0007  -16.7324
            2   C1x C    20.1421  -18.0049
            3   C1x C    20.4663  -17.2324
            4   C8x C    17.0283  -18.3531
            5   C8y C    16.3042  -17.1531
            6   C8y C    16.3180  -17.9600
            7   O2a O    15.5973  -18.3842
            8   C1a C    14.8732  -17.9773
            9   O2a O    15.5822  -16.7539
            10  C1a C    14.8625  -17.1583
            11  C8y C    19.8134  -16.6961
            12  C8x C    19.8061  -15.8850
            13  C8x C    19.1000  -15.4859
            14  C8x C    18.4013  -15.8977
            15  C8y C    19.1146  -17.1080
            16  C8y C    18.4091  -16.7088
            17  C8y C    17.7107  -17.1202
            18  C8y C    17.7177  -17.9307
            19  C8y C    18.4232  -18.3299
            20  N4y N    19.1217  -17.9186
            21  O5x O    18.4304  -19.1549
BOND        24
            1    17   1 1
            2     9  10 1
            3    20   2 1
            4    11   3 1
            5    18   4 1
            6     1   5 2
            7    15  11 1
            8    11  12 2
            9    12  13 1
            10   13  14 2
            11   14  16 1
            12    4   6 2
            13    6   7 1
            14    7   8 1
            15    2   3 1
            16    5   6 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   19  20 1
            22   20  15 1
            23    5   9 1
            24   19  21 2


entry: C12237
name: --- - 2-O-Acetylpseudolycorine
formula: C18H21NO5
kcf:
ATOM        24
            1   C1y C    18.4000  -18.1736
            2   C1y C    19.1103  -18.5805
            3   C8y C    17.7069  -18.5874
            4   C1y C    18.3931  -17.3564
            5   N1y N    19.1448  -19.3702
            6   C2y C    19.8276  -18.1426
            7   C8y C    17.7138  -19.3977
            8   C8x C    16.9965  -18.1908
            9   C1y C    19.0966  -16.9426
            10  C1x C    18.4241  -19.7943
            11  C1x C    20.1379  -19.4633
            12  C2x C    19.8103  -17.3426
            13  C1x C    20.4621  -18.6908
            14  C8x C    17.0241  -19.8115
            15  C8y C    16.3000  -18.6115
            16  C8y C    16.3138  -19.4184
            17  O2a O    15.5931  -19.8426
            18  C1a C    14.8690  -19.4357
            19  O1a O    15.5780  -18.2122
            20  O1a O    17.6752  -16.9498
            21  O7a O    19.0880  -16.1176
            22  C7a C    18.3708  -15.7042
            23  C1a C    17.6542  -16.1125
            24  O7a O    18.3729  -14.8792
BOND        27
            1     3   7 2
            2     3   8 1
            3     4   9 1
            4     5  10 1
            5     5  11 1
            6     6  12 2
            7     6  13 1
            8     7  14 1
            9     8  15 2
            10   14  16 2
            11   16  17 1
            12   17  18 1
            13    7  10 1
            14    9  12 1
            15   11  13 1
            16   15  16 1
            17   15  19 1
            18    1   2 1
            19    4  20 1 #Down
            20    1   3 1
            21    9  21 1 #Up
            22    1   4 1
            23   21  22 1
            24    2   5 1
            25   22  23 1
            26    2   6 1
            27   22  24 2


entry: C12238
name: --- - Papyramine
formula: C18H23NO4
kcf:
ATOM        23
            1   C1y C    18.0491  -18.3906
            2   N1y N    18.7385  -17.9682
            3   C1z C    18.0215  -16.7699
            4   C1y C    18.7270  -17.1580
            5   C1x C    19.4159  -16.7411
            6   C1y C    19.3992  -15.9361
            7   C2x C    18.6937  -15.5480
            8   C2x C    18.0049  -15.9649
            9   O2a O    20.1050  -15.5089
            10  C1a C    20.8167  -15.9208
            11  O1a O    18.0673  -19.2154
            12  C1x C    18.7333  -16.3500
            13  C1x C    19.4500  -17.5500
            14  C8y C    17.3388  -17.9975
            15  C8y C    17.3251  -17.1940
            16  C8x C    16.6223  -16.8041
            17  C8y C    15.9333  -17.2178
            18  C8y C    15.9470  -18.0213
            19  C8x C    16.6498  -18.4112
            20  O2a O    15.2119  -16.8176
            21  O2a O    15.2397  -18.4460
            22  C1a C    14.5183  -18.0458
            23  C1a C    14.5045  -17.2422
BOND        26
            1     1  11 1 #Either
            2     4   2 1
            3     3  12 1 #Down
            4     2   1 1
            5     2  13 1 #Down
            6    12  13 1
            7     3   4 1
            8     4   5 1
            9     5   6 1
            10    6   7 1
            11    7   8 2
            12    8   3 1
            13   14  15 2
            14   15  16 1
            15   16  17 2
            16   17  18 1
            17   18  19 2
            18   19  14 1
            19    3  15 1
            20   17  20 1
            21    6   9 1 #Up
            22   18  21 1
            23    1  14 1
            24   21  22 1
            25    9  10 1
            26   20  23 1


entry: C12239
name: --- - 9-O-Demethyl-2alpha-hydroxyhomolycorine
formula: C17H19NO5
kcf:
ATOM        23
            1   C8x C    16.9632  -17.1699
            2   C8x C    16.9908  -18.7906
            3   C8y C    16.2667  -17.5906
            4   C8y C    16.2805  -18.3975
            5   O2a O    15.5598  -18.8217
            6   C1a C    14.8357  -18.4148
            7   O1a O    15.5447  -17.1914
            8   C1y C    19.7759  -17.1336
            9   C2x C    19.7686  -16.3225
            10  C1y C    19.0771  -17.5455
            11  C1y C    18.3716  -17.1463
            12  C8y C    17.6732  -17.5577
            13  C8y C    17.6802  -18.3682
            14  C7x C    18.3857  -18.7674
            15  O7x O    19.0842  -18.3561
            16  C1y C    18.3638  -16.3352
            17  C2y C    19.0636  -15.9195
            18  C1x C    18.8845  -15.1255
            19  C1x C    18.0740  -15.0506
            20  N1y N    17.7522  -15.7982
            21  O1a O    20.4875  -17.5458
            22  C1a C    16.9474  -15.9797
            23  O7x O    18.3929  -19.5924
BOND        26
            1     3   4 1
            2    10  11 1
            3    11  12 1
            4    12  13 2
            5    13  14 1
            6    14  15 1
            7    10  15 1
            8     3   7 1
            9    12   1 1
            10   13   2 1
            11   10   8 1
            12    8   9 1
            13   16  17 1
            14   17  18 1
            15   18  19 1
            16   19  20 1
            17   20  16 1
            18    9  17 2
            19    8  21 1 #Down
            20   16  11 1
            21    1   3 2
            22    2   4 2
            23    4   5 1
            24   20  22 1
            25    5   6 1
            26   14  23 2


entry: C12240
name: --- - Dubiusine
formula: C23H27NO8
kcf:
ATOM        32
            1   C8x C     9.5882   -6.0824
            2   C8x C     9.6158   -7.7031
            3   C8y C     8.8917   -6.5031
            4   C8y C     8.9055   -7.3100
            5   O2a O     8.1848   -7.7342
            6   O7a O     8.1697   -6.1039
            7   C1y C    12.4009   -6.0461
            8   C2x C    12.3936   -5.2350
            9   C1y C    11.7021   -6.4580
            10  C1y C    10.9966   -6.0588
            11  C8y C    10.2982   -6.4702
            12  C8y C    10.3052   -7.2807
            13  C7x C    11.0107   -7.6799
            14  O7x O    11.7092   -7.2686
            15  C1y C    10.9888   -5.2477
            16  C2y C    11.6886   -4.8320
            17  C1x C    11.5095   -4.0380
            18  C1x C    10.6990   -3.9631
            19  N1y N    10.3772   -4.7107
            20  C1a C     9.5724   -4.8922
            21  O7a O    13.1125   -6.4583
            22  C7a C    13.8250   -6.0417
            23  C1a C    14.5375   -6.4542
            24  O7a O    13.8232   -5.2167
            25  C7a C     7.4500   -6.5083
            26  C1a C     8.1792   -8.5583
            27  O7x O    11.0179   -8.5049
            28  C1b C     6.7375   -6.0958
            29  C1c C     6.0250   -6.5083
            30  O7a O     7.4447   -7.3333
            31  C1a C     5.3100   -6.0967
            32  O1a O     6.0260   -7.3333
BOND        35
            1     7   8 1
            2     8  16 2
            3    15  16 1
            4    16  17 1
            5    17  18 1
            6    18  19 1
            7    19  15 1
            8    15  10 1
            9    19  20 1
            10    1   3 2
            11    7  21 1 #Down
            12    2   4 2
            13    4   5 1
            14    3   4 1
            15   21  22 1
            16   22  23 1
            17    3   6 1
            18   22  24 2
            19    9  10 1
            20    6  25 1
            21   10  11 1
            22    5  26 1
            23   11  12 2
            24   12  13 1
            25   13  27 2
            26   13  14 1
            27   25  28 1
            28    9  14 1
            29   28  29 1
            30   11   1 1
            31   25  30 2
            32   12   2 1
            33   29  31 1
            34    9   7 1
            35   29  32 1


entry: C12241
name: --- - O-Methyllycorenine
formula: C19H25NO4
kcf:
ATOM        24
            1   C8y C    17.6647  -18.2861
            2   C1y C    18.3853  -17.8792
            3   C8y C    17.6612  -19.1137
            4   C8x C    16.9509  -17.8689
            5   C1y C    18.3991  -17.0516
            6   C1y C    19.0991  -18.2999
            7   C8x C    16.9474  -19.5275
            8   C1y C    18.3750  -19.5344
            9   C8y C    16.2302  -18.2792
            10  C2y C    19.1129  -16.6447
            11  N1y N    17.7957  -16.4964
            12  O2x O    19.0957  -19.1275
            13  C1x C    19.8198  -17.8930
            14  C8y C    16.2267  -19.1102
            15  O2a O    18.3819  -20.3654
            16  O2a O    15.5026  -17.8792
            17  C2x C    19.8267  -17.0689
            18  C1x C    18.9474  -15.8378
            19  C1x C    18.1371  -15.7482
            20  C1a C    17.0819  -16.9171
            21  O2a O    15.5095  -19.5206
            22  C1a C    14.7991  -18.3068
            23  C1a C    14.7957  -19.1033
            24  C1a C    19.0998  -20.7719
BOND        27
            1     1   3 2
            2     1   4 1
            3     2   5 1
            4     2   6 1
            5     3   7 1
            6     3   8 1
            7     4   9 2
            8     5  10 1
            9     5  11 1
            10    6  12 1
            11    6  13 1
            12    7  14 2
            13    8  15 1 #Down
            14    9  16 1
            15   10  17 2
            16   10  18 1
            17   11  19 1
            18   11  20 1
            19   14  21 1
            20   16  22 1
            21   21  23 1
            22    8  12 1
            23    9  14 1
            24   13  17 1
            25   18  19 1
            26   15  24 1
            27    1   2 1


entry: C12242
name: --- - Chelidonine
formula: C20H19NO5
kcf:
ATOM        26
            1   C1y C    16.9898  -17.1731
            2   C8y C    16.2761  -17.5839
            3   C1y C    17.7076  -17.5993
            4   C1y C    17.0037  -16.3515
            5   C8y C    16.2607  -18.4069
            6   C8x C    15.5597  -17.1591
            7   C8y C    18.4213  -17.1955
            8   N1y N    17.7006  -18.4279
            9   C1x C    17.7230  -15.9477
            10  C1x C    16.9785  -18.8331
            11  C8x C    14.8390  -17.5769
            12  C8y C    18.4352  -16.3683
            13  C8x C    19.1251  -17.6147
            14  C1a C    18.4184  -18.8402
            15  C8x C    19.1476  -15.9701
            16  C8y C    19.8430  -17.2053
            17  C8y C    19.8569  -16.3823
            18  O2x O    20.6183  -17.4746
            19  O2x O    20.6408  -16.1468
            20  C1x C    21.1146  -16.8170
            21  C8y C    15.5447  -18.8282
            22  C8y C    14.8320  -18.4055
            23  O2x O    14.2097  -18.9527
            24  C1x C    14.5379  -19.7135
            25  O2x O    15.3629  -19.6366
            26  O1a O    16.2953  -15.9287
BOND        31
            1     3   8 1
            2     4   9 1
            3     5  21 1
            4     5  10 1
            5     6  11 2
            6     7  12 2
            7     7  13 1
            8     8  14 1
            9    12  15 1
            10   13  16 2
            11   15  17 2
            12   16  18 1
            13   17  19 1
            14   18  20 1
            15    8  10 1
            16    9  12 1
            17   11  22 1
            18   16  17 1
            19   19  20 1
            20    1   2 1
            21    1   3 1
            22    1   4 1
            23    2   5 2
            24   21  22 2
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  21 1
            29    4  26 1 #Up
            30    2   6 1
            31    3   7 1


entry: C12243
name: --- - (+/-)-gamma-Lycorane
formula: C16H19NO2
kcf:
ATOM        19
            1   C1y C    18.2437  -17.1917
            2   C1y C    18.9644  -17.5951
            3   C8y C    17.5506  -17.6055
            4   C1x C    18.2368  -16.3676
            5   N1y N    18.9955  -18.3917
            6   C1y C    19.6817  -17.1607
            7   C8y C    17.5575  -18.4158
            8   C8x C    16.8368  -17.2055
            9   C1x C    18.9472  -15.9503
            10  C1x C    18.2679  -18.8193
            11  C1x C    19.9955  -18.4883
            12  C1x C    20.3196  -17.7124
            13  C1x C    19.6644  -16.3572
            14  C8x C    16.8610  -18.8365
            15  C8y C    16.1369  -17.6262
            16  C8y C    16.1472  -18.4331
            17  O2x O    15.3644  -17.3848
            18  O2x O    15.3782  -18.6917
            19  C1x C    14.8989  -18.0434
BOND        23
            1     1   4 1
            2     2   5 1
            3     2   6 1
            4     3   7 2
            5     3   8 1
            6     4   9 1
            7     5  10 1
            8     5  11 1
            9     6  12 1
            10    6  13 1
            11    7  14 1
            12    8  15 2
            13   14  16 2
            14   15  17 1
            15   16  18 1
            16   17  19 1
            17    7  10 1
            18    9  13 1
            19   11  12 1
            20   15  16 1
            21   18  19 1
            22    1   2 1
            23    1   3 1


entry: C12244
name: --- - 3-Buten-1-amine
formula: C4H9N
kcf:
ATOM        5
            1   N1a N     7.2917  -10.6083
            2   C1b C     8.0042  -10.1958
            3   C1b C     8.7167  -10.6042
            4   C2b C     9.4292  -10.1917
            5   C2a C    10.1417  -10.6000
BOND        4
            1     2   3 1
            2     1   2 1
            3     3   4 1
            4     4   5 2


entry: C12245
name: --- - Methyl5-(but-3-en-1-yl)amino-1,3,4-oxadiazole-2-carboxylate
formula: C8H11N3O3
kcf:
ATOM        14
            1   O2x O     1.0458   -9.1457
            2   C8y C     0.3749   -9.6264
            3   N5x N     0.6260  -10.4133
            4   N5x N     1.4521  -10.4161
            5   C8y C     1.7088   -9.6310
            6   N1b N     2.4208   -9.2167
            7   C1b C     3.1333   -9.6250
            8   C1b C     3.8458   -9.2125
            9   C2b C     4.5583   -9.6208
            10  C2a C     5.2708   -9.2083
            11  C7a C    -0.3417   -9.2125
            12  O7a O    -1.0542   -9.6250
            13  C1a C    -1.7667   -9.2125
            14  O7a O    -0.3421   -8.3875
BOND        14
            1     6   7 1
            2     1   2 1
            3     7   8 1
            4     3   4 1
            5     8   9 1
            6     4   5 2
            7     9  10 2
            8     5   1 1
            9     2  11 1
            10   11  12 1
            11    5   6 1
            12   12  13 1
            13    2   3 2
            14   11  14 2


entry: C12246
name: --- - Protorifamycin I
formula: C35H45NO10
kcf:
ATOM        46
            1   C8y C    12.1909  -45.6445
            2   C8y C    11.5069  -46.0361
            3   C8y C    12.2013  -44.8611
            4   C5x C    12.8598  -46.0464
            5   C8y C    10.8263  -45.5624
            6   C5x C    11.5069  -46.8229
            7   C5x C    12.8770  -44.4798
            8   C8x C    11.5276  -44.4281
            9   C2x C    13.5515  -45.6583
            10  O5x O    12.8529  -46.8333
            11  C8y C    10.8504  -44.7956
            12  O5x O    12.0592  -47.3835
            13  C2y C    13.5515  -44.8749
            14  O5x O    12.8874  -43.6895
            15  C1a C    10.8401  -44.0088
            16  C2y C     8.7741  -46.8202
            17  N1x N    14.2356  -44.4936
            18  C2x C     8.7741  -46.0292
            19  C5x C    14.2425  -43.7102
            20  C1y C     9.5038  -45.6376
            21  C2y C    14.9223  -43.3317
            22  O5x O    13.5687  -43.3152
            23  C1y C     9.5245  -44.8714
            24  C2x C    14.9326  -42.5518
            25  C1y C    10.1974  -44.3902
            26  O1a O     8.8328  -44.4798
            27  C2x C    14.2666  -42.1498
            28  C1y C    10.2112  -43.6206
            29  C1a C     9.5141  -43.9950
            30  C2x C    13.5860  -42.5346
            31  C1y C    10.8918  -43.2531
            32  O1a O     9.5245  -43.2255
            33  C1y C    12.9150  -42.1325
            34  C1y C    10.9056  -42.4835
            35  C1a C    10.2009  -42.8614
            36  C1y C    12.2420  -42.5104
            37  C1a C    12.9081  -41.3423
            38  C1y C    11.5828  -42.1084
            39  O1a O    10.2112  -42.0808
            40  O1a O    12.2248  -43.2842
            41  C1a C    11.5793  -41.3148
            42  C1a C    15.6172  -43.7480
            43  C1b C     8.7958  -45.2333
            44  C1a C     8.1958  -47.3875
            45  O1a O    10.1250  -45.9583
            46  O1a O     8.0750  -45.6375
BOND        48
            1     2   5 2
            2     2   6 1
            3     3   7 1
            4     3   8 1
            5     4   9 1
            6     4  10 2
            7     5  11 1
            8     6  12 2
            9     7  13 1
            10    7  14 2
            11   11  15 1
            12   13  17 1
            13   16  18 2
            14   17  19 1
            15   18  20 1
            16   19  21 1
            17   19  22 2
            18   20  23 1
            19   21  24 2
            20   23  25 1
            21   23  26 1 #Down
            22   24  27 1
            23   25  28 1
            24   25  29 1 #Down
            25   27  30 2
            26   28  31 1
            27   28  32 1 #Up
            28   30  33 1
            29   31  34 1
            30   31  35 1 #Up
            31   33  36 1
            32   33  37 1 #Up
            33   34  38 1
            34   34  39 1 #Down
            35   36  40 1 #Down
            36   38  41 1 #Down
            37    8  11 2
            38    9  13 2
            39   36  38 1
            40   21  42 1
            41    1   2 1
            42   20  43 1
            43    1   3 2
            44   16  44 1
            45    1   4 1
            46    5  45 1
            47   16   6 1
            48   43  46 1


entry: C12247
name: --- - Rifamycin W
formula: C35H45NO11
kcf:
ATOM        47
            1   C8y C    22.4159  -29.6987
            2   C8y C    21.7319  -30.0903
            3   C8y C    22.4263  -28.9153
            4   C5x C    23.0848  -30.1006
            5   C8y C    21.0513  -29.6166
            6   C5x C    21.7319  -30.8771
            7   C5x C    23.1020  -28.5340
            8   C8y C    21.7526  -28.4823
            9   C2x C    23.7765  -29.7125
            10  O5x O    23.0779  -30.8875
            11  C8y C    21.0754  -28.8498
            12  O5x O    22.2842  -31.4377
            13  C2y C    23.7765  -28.9291
            14  O5x O    23.1124  -27.7437
            15  C1a C    21.0651  -28.0630
            16  C2y C    18.9991  -30.8744
            17  N1x N    24.4606  -28.5478
            18  C2x C    18.9991  -30.0834
            19  C5x C    24.4675  -27.7644
            20  C1y C    19.7288  -29.6918
            21  C2y C    25.1473  -27.3859
            22  O5x O    23.7937  -27.3694
            23  C1y C    19.7495  -28.9256
            24  C2x C    25.1576  -26.6060
            25  C1y C    20.4224  -28.4444
            26  O1a O    19.0578  -28.5340
            27  C2x C    24.4916  -26.2040
            28  C1y C    20.4362  -27.6748
            29  C1a C    19.7391  -28.0492
            30  C2x C    23.8110  -26.5888
            31  C1y C    21.1168  -27.3073
            32  O1a O    19.7495  -27.2797
            33  C1y C    23.1400  -26.1867
            34  C1y C    21.1306  -26.5377
            35  C1a C    20.4259  -26.9156
            36  C1y C    22.4670  -26.5646
            37  C1a C    23.1331  -25.3965
            38  C1y C    21.8078  -26.1626
            39  O1a O    20.4362  -26.1350
            40  O1a O    22.4498  -27.3384
            41  C1a C    21.8043  -25.3690
            42  C1a C    25.8422  -27.8022
            43  C1b C    19.0208  -29.2875
            44  C1a C    18.4208  -31.4417
            45  O1a O    20.3500  -30.0125
            46  O1a O    18.3000  -29.6917
            47  O1a O    21.7458  -27.6542
BOND        49
            1     2   6 1
            2     3   7 1
            3     3   8 1
            4     4   9 1
            5     4  10 2
            6     5  11 1
            7     6  12 2
            8     7  13 1
            9     7  14 2
            10   11  15 1
            11   13  17 1
            12   16  18 2
            13   17  19 1
            14   18  20 1
            15   19  21 1
            16   19  22 2
            17   20  23 1
            18   21  24 2
            19   23  25 1
            20   23  26 1 #Down
            21   24  27 1
            22   25  28 1
            23   25  29 1 #Down
            24   27  30 2
            25   28  31 1
            26   28  32 1 #Up
            27   30  33 1
            28   31  34 1
            29   31  35 1 #Up
            30   33  36 1
            31   33  37 1 #Up
            32   34  38 1
            33   34  39 1 #Down
            34   36  40 1 #Down
            35   38  41 1 #Down
            36    8  11 2
            37    9  13 2
            38   36  38 1
            39   21  42 1
            40    1   2 1
            41   20  43 1
            42    1   3 2
            43   16  44 1
            44    1   4 1
            45    5  45 1
            46   16   6 1
            47   43  46 1
            48    2   5 2
            49    8  47 1


entry: C12248
name: --- - 5-Hydroxy-2-oxo-4-ureido-2,5-dihydro-1H-imidazole-5-carboxylate
formula: C5H6N4O5
kcf:
ATOM        14
            1   C5a C     3.6875   -8.9000
            2   N1b N     4.4079   -9.3125
            3   C1z C     5.1240   -8.0708
            4   C2y C     5.1249   -8.9006
            5   N2x N     5.9146   -9.1549
            6   C5x C     6.4032   -8.4822
            7   N1x N     5.9131   -7.8148
            8   O5a O     2.9667   -9.3083
            9   O5x O     7.2292   -8.4792
            10  O1a O     5.1167   -7.2417
            11  N1a N     3.6833   -8.0750
            12  C6a C     4.4042   -7.6583
            13  O6a O     3.6042   -7.4417
            14  O6a O     4.1875   -6.8583
BOND        14
            1     5   6 1
            2     6   7 1
            3     7   3 1
            4     1   8 2
            5     6   9 2
            6     1   2 1
            7     3  10 1
            8     1  11 1
            9     2   4 1
            10    3  12 1
            11    3   4 1
            12   12  13 1
            13    4   5 2
            14   12  14 2


entry: C12249
name: --- - Kaempferol 3-O-glucoside - Kaempferol 3-O-beta-D-glucoside
formula: C21H20O11
kcf:
ATOM        32
            1   C1y C     3.4958   -7.3375
            2   O2x O     3.4958   -8.1625
            3   C1y C     4.2120   -8.5750
            4   C1y C     4.9240   -8.1625
            5   C1y C     4.9240   -7.3375
            6   C1y C     4.2120   -6.9250
            7   O2a O     2.7816   -6.9246
            8   C1b C     4.2131   -9.4000
            9   O1a O     5.6388   -6.9255
            10  O1a O     4.2131   -6.1000
            11  O1a O     5.6388   -8.5745
            12  O1a O     3.4991   -9.8134
            13  C8y C     2.0714   -5.6862
            14  C8y C     2.0680   -6.5103
            15  C8y C     2.7852   -5.2759
            16  O2x O     1.3576   -5.2690
            17  C8y C     1.3507   -6.9207
            18  C8x C     2.7887   -4.4517
            19  C8x C     3.4956   -5.6931
            20  C8y C     0.6404   -5.6793
            21  C8y C     0.6370   -6.5034
            22  O5x O     1.3473   -7.7448
            23  C8x C     3.5025   -4.0414
            24  C8x C     4.2128   -5.2828
            25  C8x C    -0.0699   -5.2655
            26  C8y C    -0.0699   -6.9172
            27  C8y C     4.2163   -4.4586
            28  C8y C    -0.7872   -5.6793
            29  C8x C    -0.7872   -6.5034
            30  O1a O    -0.0699   -7.7414
            31  O1a O     4.9335   -4.0483
            32  O1a O    -1.5010   -5.2655
BOND        35
            1     3   4 1
            2     6  10 1 #Down
            3     4   5 1
            4     4  11 1 #Down
            5     5   6 1
            6     8  12 1
            7     6   1 1
            8     1   7 1 #Up
            9     1   2 1
            10    3   8 1 #Up
            11    2   3 1
            12    5   9 1 #Up
            13   13  14 2
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   14   7 1
            18   15  18 1
            19   15  19 2
            20   16  20 1
            21   17  21 1
            22   17  22 2
            23   18  23 2
            24   19  24 1
            25   20  25 2
            26   21  26 2
            27   23  27 1
            28   25  28 1
            29   26  29 1
            30   26  30 1
            31   27  31 1
            32   28  32 1
            33   20  21 1
            34   24  27 2
            35   28  29 2


entry: C12250
name: --- - Anhydrolycorinone
formula: C16H11NO3
kcf:
ATOM        20
            1   C8y C    10.3966   -8.9803
            2   C8y C    11.1172   -8.5665
            3   C8y C    10.3931   -9.8113
            4   C8x C     9.6828   -8.5665
            5   C8x C    11.1241   -7.7424
            6   C8x C     9.6828  -10.2217
            7   C8y C    11.1103  -10.2251
            8   C8y C     8.9621   -8.9803
            9   N4y N    11.8310   -9.8182
            10  C8x C    11.8448   -7.3355
            11  C8y C     8.9655   -9.8113
            12  O5x O    11.1034  -11.0527
            13  O2x O     8.1724   -8.7251
            14  C8x C    12.5586   -7.7527
            15  O2x O     8.1759  -10.0665
            16  C1x C     7.6862   -9.3975
            17  C8y C    12.5517   -8.5803
            18  C8y C    11.8309   -8.9964
            19  C1x C    12.8315   -9.8975
            20  C1x C    13.1701   -9.1372
BOND        24
            1     2  18 2
            2     2   5 1
            3     3   6 2
            4     3   7 1
            5     4   8 1
            6    18   9 1
            7     5  10 2
            8     6  11 1
            9     7  12 2
            10    8  13 1
            11   17  14 2
            12   11  15 1
            13   13  16 1
            14    7   9 1
            15    8  11 2
            16   10  14 1
            17   15  16 1
            18    1   2 1
            19    1   3 1
            20    1   4 2
            21   17  18 1
            22   19  20 1
            23   20  17 1
            24    9  19 1


entry: C12251
name: --- - 2-Iodo-6-methoxyphenol
formula: C7H7IO2
kcf:
ATOM        10
            1   O1a O    14.6055  -13.7032
            2   C8y C    15.3041  -12.4875
            3   C8y C    15.3041  -13.2334
            4   C8y C    15.9495  -13.6083
            5   C8x C    16.5866  -13.2334
            6   C8x C    16.5866  -12.4875
            7   C8x C    15.9495  -12.1167
            8   O2a O    15.9463  -14.3542
            9   X   I    14.6566  -12.1163
            10  C1a C    16.5824  -14.7257
BOND        10
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     7   2 1
            7     4   8 1
            8     3   1 1
            9     2   9 1
            10    8  10 1


entry: C12252
name: --- - 2-Bromo-5-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-4-methoxy-N- methylbenzamide
formula: C17H18BrNO4
kcf:
ATOM        23
            1   C1a C    21.9490  -18.8797
            2   O2a O    21.2283  -19.2832
            3   C8y C    20.5145  -18.8625
            4   C8x C    20.5283  -18.0349
            5   C8y C    19.7939  -19.2694
            6   C8y C    19.8111  -17.6108
            7   C8x C    19.0801  -18.8487
            8   C8y C    19.0904  -18.0211
            9   C5a C    18.3766  -17.5970
            10  N1c N    17.6525  -18.0039
            11  C1b C    16.9387  -17.5797
            12  C1b C    16.2180  -17.9866
            13  C8y C    15.5042  -17.5625
            14  C8x C    15.5180  -16.7384
            15  C8x C    14.7835  -17.9763
            16  C8x C    14.8042  -16.3177
            17  C8x C    14.0697  -17.5522
            18  C8y C    14.0801  -16.7211
            19  O1a O    13.3768  -16.3039
            20  O5a O    18.3865  -16.7721
            21  C1a C    17.6425  -18.8288
            22  X   Br   19.8179  -16.7858
            23  O1a O    19.7862  -20.0944
BOND        24
            1     3   5 1
            2     4   6 1
            3     5   7 2
            4     6   8 2
            5     8   9 1
            6     9  10 1
            7    10  11 1
            8    11  12 1
            9    12  13 1
            10   13  14 2
            11   13  15 1
            12   14  16 1
            13   15  17 2
            14   16  18 2
            15   18  19 1
            16    7   8 1
            17   17  18 1
            18    9  20 2
            19    1   2 1
            20   10  21 1
            21    2   3 1
            22    6  22 1
            23    3   4 2
            24    5  23 1


entry: C12253
name: --- - Norsanguinine
formula: C15H17NO3
kcf:
ATOM        19
            1   C8y C    15.2334  -18.9416
            2   C8x C    15.2334  -19.7666
            3   C8x C    15.9496  -20.1791
            4   C8y C    16.6616  -19.7666
            5   C8y C    16.6616  -18.9416
            6   C8y C    15.9496  -18.5291
            7   C1z C    17.3751  -18.5306
            8   C2x C    18.0893  -18.9437
            9   C2x C    18.8041  -18.5317
            10  C1y C    18.8047  -17.7067
            11  C1x C    18.0905  -17.2937
            12  C1y C    17.3757  -17.7056
            13  O2x O    16.2334  -17.5250
            14  C1x C    17.3764  -20.1786
            15  C1x C    17.3709  -19.3541
            16  C1x C    17.9542  -19.9375
            17  N1x N    17.7834  -20.8875
            18  O1a O    14.5191  -18.5288
            19  O1a O    19.5195  -17.2947
BOND        22
            1     8   9 2
            2     9  10 1
            3    10  11 1
            4    11  12 1
            5    12   7 1
            6     5   7 1
            7     6   1 1
            8    12  13 1
            9     6  13 1
            10    4  14 1
            11    1   2 2
            12    7  15 1 #Down
            13    2   3 1
            14   15  16 1
            15    3   4 2
            16   14  17 1
            17   16  17 1
            18    4   5 1
            19    1  18 1
            20    5   6 2
            21   10  19 1 #Up
            22    7   8 1


entry: C12254
name: --- - (+)-Plicamine
formula: C26H26N2O6
kcf:
ATOM        34
            1   C1z C    17.2401  -17.5337
            2   C1y C    17.9567  -17.1251
            3   C1x C    17.9611  -16.3001
            4   C1y C    17.2489  -15.8838
            5   C2x C    16.5322  -16.2925
            6   C2x C    16.5278  -17.1174
            7   C8x C    15.8079  -19.1792
            8   C8x C    15.8079  -17.5292
            9   C8y C    16.5199  -17.9417
            10  C8y C    16.5163  -18.7667
            11  C5x C    17.2290  -19.1822
            12  N1y N    17.9453  -18.7728
            13  C1y C    17.9488  -17.9478
            14  C8y C    15.0917  -18.7667
            15  C8y C    15.0941  -17.9400
            16  O2x O    14.3086  -17.6822
            17  C1x C    13.8208  -18.3496
            18  O2x O    14.3047  -19.0198
            19  C1b C    18.6542  -19.1833
            20  C1b C    18.6542  -20.0042
            21  C8y C    19.3667  -20.4167
            22  C8x C    19.3657  -21.2400
            23  C8x C    20.0782  -21.6525
            24  C8y C    20.7917  -21.2417
            25  C8x C    20.7927  -20.4184
            26  C8x C    20.0802  -20.0059
            27  O1a O    21.5056  -21.6550
            28  O5x O    17.2255  -20.0072
            29  O2a O    17.2533  -15.0588
            30  C5x C    18.7708  -17.9458
            31  N1y N    18.7792  -17.1250
            32  C1a C    19.3655  -16.5446
            33  O5x O    19.3519  -18.5315
            34  C1a C    17.9699  -14.6501
BOND        39
            1    15  16 1
            2    16  17 1
            3    17  18 1
            4    18  14 1
            5     8  15 1
            6    12  19 1
            7     2   3 1
            8    19  20 1
            9     3   4 1
            10   20  21 1
            11    4   5 1
            12    5   6 2
            13    1   6 1 #Down
            14    9  10 1
            15   10  11 1
            16   21  22 2
            17   22  23 1
            18   23  24 2
            19   24  25 1
            20   25  26 2
            21   26  21 1
            22   11  12 1
            23   24  27 1
            24   12  13 1
            25   11  28 2
            26   13   1 1
            27    4  29 1 #Down
            28    1   9 1
            29   13  30 1
            30    2  31 1
            31   31  30 1
            32    1   2 1
            33   31  32 1
            34   14   7 1
            35   30  33 2
            36    7  10 2
            37    9   8 2
            38   14  15 2
            39   29  34 1


entry: C12255
name: --- - 7-Deoxypancratistatin
formula: C14H15NO7
kcf:
ATOM        22
            1   C1y C    18.2430  -18.0143
            2   C8y C    17.5361  -18.4350
            3   C1y C    18.9844  -18.4178
            4   C1y C    18.2223  -17.1523
            5   C8y C    17.5499  -19.2488
            6   C8x C    16.8223  -18.0454
            7   C1y C    19.7051  -17.9833
            8   N1x N    18.9706  -19.2281
            9   C1y C    18.9464  -16.7247
            10  O1a O    17.5085  -16.7557
            11  C8x C    16.8533  -19.6730
            12  C5x C    18.2671  -19.6454
            13  C8y C    16.1189  -18.4626
            14  C1y C    19.6878  -17.1316
            15  O1a O    20.4464  -18.3867
            16  O1a O    18.9223  -15.9005
            17  C8y C    16.1395  -19.2730
            18  O5x O    18.2740  -20.4902
            19  O2x O    15.3430  -18.2316
            20  O1a O    20.4120  -16.6902
            21  O2x O    15.3740  -19.5454
            22  C1x C    14.8809  -18.9005
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Up
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    7  14 1
            14    7  15 1 #Up
            15    9  16 1 #Down
            16   11  17 2
            17   12  18 2
            18   13  19 1
            19   14  20 1 #Up
            20   17  21 1
            21   19  22 1
            22    8  12 1
            23    9  14 1
            24   13  17 1
            25   21  22 1


entry: C12256
name: --- - (+)-2,7-Dideoxypancratistatin
formula: C14H15NO6
kcf:
ATOM        21
            1   C1y C    18.2430  -17.6227
            2   C8y C    17.5361  -18.0434
            3   C1y C    18.9844  -18.0262
            4   C1y C    18.2223  -16.7607
            5   C8y C    17.5499  -18.8572
            6   C8x C    16.8223  -17.6538
            7   C1y C    19.7051  -17.5917
            8   N1x N    18.9706  -18.8365
            9   C1x C    18.9464  -16.3331
            10  O1a O    17.5085  -16.3641
            11  C8x C    16.8533  -19.2814
            12  C5x C    18.2671  -19.2538
            13  C8y C    16.1189  -18.0710
            14  C1y C    19.6878  -16.7400
            15  O1a O    20.4464  -17.9951
            16  C8y C    16.1395  -18.8814
            17  O5x O    18.2740  -20.0986
            18  O2x O    15.3430  -17.8400
            19  O1a O    20.4120  -16.2986
            20  O2x O    15.3740  -19.1538
            21  C1x C    14.8809  -18.5089
BOND        24
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 1
            9     4  10 1 #Up
            10    5  11 1
            11    5  12 1
            12    6  13 2
            13    7  14 1
            14    7  15 1 #Up
            15   11  16 2
            16   12  17 2
            17   13  18 1
            18   14  19 1 #Up
            19   16  20 1
            20   18  21 1
            21    8  12 1
            22    9  14 1
            23   13  16 1
            24   20  21 1


entry: C12257
name: --- - (+/-)-Homochelidonine
formula: C21H23NO5
kcf:
ATOM        27
            1   C1y C    17.3940  -17.0606
            2   C8y C    16.6803  -17.4714
            3   C1y C    18.1118  -17.4868
            4   C1y C    17.4079  -16.2390
            5   C8y C    16.6649  -18.2944
            6   C8x C    15.9639  -17.0466
            7   C8y C    18.8255  -17.0830
            8   N1y N    18.1048  -18.3154
            9   C1x C    18.1272  -15.8352
            10  C1x C    17.3827  -18.7206
            11  C8x C    15.2432  -17.4644
            12  C8y C    18.8394  -16.2558
            13  C8x C    19.5293  -17.5022
            14  C1a C    18.8226  -18.7277
            15  C8x C    19.5518  -15.8576
            16  C8y C    20.2472  -17.0928
            17  C8y C    20.2611  -16.2698
            18  O2x O    21.0225  -17.3621
            19  O2x O    21.0450  -16.0343
            20  C1x C    21.5188  -16.7045
            21  C8y C    15.9489  -18.7157
            22  C8y C    15.2362  -18.2930
            23  O1a O    16.6995  -15.8162
            24  O2a O    15.9475  -19.5407
            25  C1a C    15.2323  -19.9519
            26  O2a O    14.5176  -18.6982
            27  C1a C    13.8073  -18.2786
BOND        31
            1     6  11 2
            2     7  12 1
            3     7  13 2
            4     8  14 1
            5    12  15 2
            6    13  16 1
            7    15  17 1
            8    16  18 1
            9    17  19 1
            10   18  20 1
            11    8  10 1
            12    9  12 1
            13   11  22 1
            14   16  17 2
            15   19  20 1
            16    1   2 1
            17    1   3 1
            18    1   4 1
            19    2   5 2
            20   21  22 2
            21    4  23 1 #Up
            22    2   6 1
            23   21  24 1
            24    3   7 1
            25   24  25 1
            26    3   8 1
            27   22  26 1
            28    4   9 1
            29   26  27 1
            30    5  21 1
            31    5  10 1


entry: C12258
name: --- - Arnottin II
formula: C20H14O7
kcf:
ATOM        27
            1   C1z C    16.8500  -16.3542
            2   O7x O    16.0962  -16.0190
            3   C7x C    15.5444  -16.6324
            4   C2x C    16.8500  -15.5292
            5   C5x C    17.5662  -16.7667
            6   C2x C    17.5662  -15.1167
            7   C8y C    18.2782  -15.5292
            8   C8y C    18.2747  -16.3542
            9   C8x C    18.9874  -16.7697
            10  C8x C    18.9944  -15.1197
            11  C8y C    19.7071  -15.5353
            12  C8y C    19.7056  -16.3627
            13  O2x O    20.4921  -16.6199
            14  C1x C    20.9796  -15.9514
            15  O2x O    20.4945  -15.2810
            16  C8y C    16.7642  -17.1747
            17  C8y C    15.9574  -17.3430
            18  C8y C    15.6998  -18.1258
            19  C8y C    16.2489  -18.7404
            20  C8x C    17.0557  -18.5721
            21  C8x C    17.3134  -17.7892
            22  O7x O    14.7238  -16.5476
            23  O5x O    17.9708  -17.4792
            24  O2a O    14.8922  -18.2943
            25  O2a O    15.9910  -19.5240
            26  C1a C    15.1834  -19.6925
            27  C1a C    14.3425  -17.6792
BOND        31
            1     1   5 1
            2     5   8 1
            3     7   6 1
            4    11  12 2
            5    12  13 1
            6    13  14 1
            7    14  15 1
            8    15  11 1
            9     6   4 2
            10    3  17 1
            11   16   1 1
            12    1   2 1 #Up
            13    7   8 1
            14   16  17 2
            15   17  18 1
            16   18  19 2
            17   19  20 1
            18   20  21 2
            19   21  16 1
            20    8   9 2
            21    3  22 2
            22    9  12 1
            23    5  23 2
            24   11  10 1
            25   18  24 1
            26   10   7 2
            27   19  25 1
            28    2   3 1
            29   25  26 1
            30    4   1 1
            31   24  27 1


entry: C12259
name: --- - (+)-Sceletium A4
formula: C20H24N2O2
kcf:
ATOM        24
            1   C1z C    17.6832  -19.2909
            2   C1y C    17.6832  -20.1220
            3   C8y C    17.6728  -18.4634
            4   C1x C    18.4694  -19.0358
            5   C1x C    16.9659  -18.8806
            6   N1y N    18.4728  -20.3772
            7   C8x C    18.3901  -18.0392
            8   C8x C    16.9522  -18.0565
            9   C1x C    18.9556  -19.7082
            10  C1x C    16.2453  -19.2909
            11  C1a C    18.8797  -21.0910
            12  C8y C    18.3832  -17.2116
            13  C8x C    16.9453  -17.2289
            14  C8y C    17.6591  -16.8047
            15  O2a O    19.0901  -16.7978
            16  O2a O    17.6522  -15.9806
            17  C1a C    19.8073  -17.2082
            18  C1a C    18.3694  -15.5599
            19  C8y C    16.9694  -20.5369
            20  C8y C    16.2453  -20.1220
            21  N5x N    15.5240  -20.5417
            22  C8x C    15.5267  -21.3762
            23  C8x C    16.2509  -21.7911
            24  C8x C    16.9722  -21.3714
BOND        27
            1     2  19 1
            2     3   7 2
            3     3   8 1
            4     4   9 1
            5     5  10 1
            6     6  11 1
            7     7  12 1
            8     8  13 2
            9    12  14 2
            10   12  15 1
            11   14  16 1
            12   15  17 1
            13   16  18 1
            14    6   9 1
            15   10  20 1
            16   13  14 1
            17    1   2 1
            18    1   3 1 #Down
            19    1   4 1
            20    1   5 1
            21    2   6 1
            22   19  20 2
            23   20  21 1
            24   21  22 2
            25   22  23 1
            26   23  24 2
            27   24  19 1


entry: C12260
name: --- - (-)-Tortuosamine - Tortuosamine
formula: C20H26N2O2
kcf:
ATOM        24
            1   C1z C    17.6749  -18.8742
            2   C1x C    17.6749  -19.7053
            3   C8y C    17.6645  -18.0467
            4   C1x C    16.9576  -18.4639
            5   C8x C    18.3818  -17.6225
            6   C8x C    16.9439  -17.6398
            7   C1x C    16.2370  -18.8742
            8   C8y C    18.3749  -16.7949
            9   C8x C    16.9370  -16.8122
            10  C8y C    17.6508  -16.3880
            11  O2a O    19.0818  -16.3811
            12  O2a O    17.6439  -15.5639
            13  C1a C    19.7990  -16.7915
            14  C1a C    18.3611  -15.1432
            15  C8y C    16.9611  -20.1202
            16  C8y C    16.2370  -19.7053
            17  N5x N    15.5156  -20.1250
            18  C8x C    15.5184  -20.9595
            19  C8x C    16.2425  -21.3744
            20  C8x C    16.9639  -20.9547
            21  C1b C    18.3833  -18.4583
            22  C1b C    19.0958  -18.8708
            23  N1b N    19.0948  -19.6958
            24  C1a C    19.8088  -20.1092
BOND        26
            1     8  10 2
            2     8  11 1
            3    10  12 1
            4    11  13 1
            5    12  14 1
            6     7  16 1
            7     9  10 1
            8     1   2 1
            9     1   3 1 #Down
            10    1   4 1
            11    2  15 1
            12    3   5 2
            13   15  16 2
            14   16  17 1
            15   17  18 2
            16   18  19 1
            17   19  20 2
            18   20  15 1
            19    3   6 1
            20    1  21 1
            21    4   7 1
            22   21  22 1
            23    5   8 1
            24   22  23 1
            25    6   9 2
            26   23  24 1


entry: C12261
name: --- - 2,3,4-Trioxycyclopentanone
formula: C14H26O4Si
kcf:
ATOM        19
            1   C1y C    16.8833  -19.0209
            2   C1x C    17.1401  -18.2368
            3   C5x C    16.4708  -17.7500
            4   O5x O    16.4708  -16.9250
            5   O2a O    17.3674  -19.6889
            6   Z   Si   18.1917  -19.6875
            7   C1d C    19.0167  -19.6875
            8   C1a C    19.0125  -18.8625
            9   C1a C    18.1875  -20.5125
            10  C1a C    18.1875  -18.8625
            11  C1a C    20.2791  -19.9875
            12  C1a C    19.4250  -20.4000
            13  C1y C    16.0583  -19.0209
            14  C1y C    15.7988  -18.2388
            15  O2x O    14.9748  -18.2440
            16  C1z C    14.7252  -19.0293
            17  O2x O    15.3948  -19.5094
            18  C1a C    14.5083  -19.8250
            19  C1a C    13.9250  -18.8125
BOND        20
            1     2   3 1
            2     6   9 1
            3     3  14 1
            4     6  10 1
            5     7  11 1
            6     1   5 1 #Up
            7     7  12 1
            8    13   1 1
            9     5   6 1
            10    3   4 2
            11    6   7 1
            12   13  14 1
            13   14  15 1 #Down
            14   15  16 1
            15   16  17 1
            16   13  17 1 #Down
            17    1   2 1
            18   16  18 1
            19    7   8 1
            20   16  19 1


entry: C12262
name: --- - 4,4-Disubstituted cyclohexenone
formula: C19H25NO5
kcf:
ATOM        25
            1   C1z C    17.3165  -18.4701
            2   C2x C    17.3165  -19.3012
            3   C8y C    17.3061  -17.6426
            4   C1x C    16.5992  -18.0598
            5   C8x C    18.0234  -17.2184
            6   C8x C    16.5855  -17.2357
            7   C1x C    15.8786  -18.4701
            8   C8y C    18.0165  -16.3908
            9   C8x C    16.5786  -16.4081
            10  C8y C    17.2924  -15.9839
            11  O2a O    18.7234  -15.9770
            12  O2a O    17.2855  -15.1598
            13  C1a C    19.4406  -16.3874
            14  C1a C    18.0027  -14.7391
            15  C2x C    16.6028  -19.7160
            16  C5x C    15.8786  -19.3012
            17  O5x O    15.1649  -19.7149
            18  C1b C    18.0250  -18.0542
            19  C1b C    18.7375  -18.4667
            20  N1c N    18.7365  -19.2917
            21  C7a C    19.4505  -19.7050
            22  O7a O    19.4495  -20.5300
            23  O7a O    20.1655  -19.2934
            24  C1a C    18.7345  -20.9417
            25  C1a C    18.0215  -19.7033
BOND        26
            1     8  11 1
            2    10  12 1
            3    11  13 1
            4    12  14 1
            5     7  16 1
            6     9  10 1
            7     1   2 1
            8    15  16 1
            9     1   3 1 #Down
            10   16  17 2
            11    1   4 1
            12    1  18 1 #Up
            13    2  15 2
            14   18  19 1
            15    3   5 2
            16   19  20 1
            17    3   6 1
            18   20  21 1
            19    4   7 1
            20   21  22 1
            21    5   8 1
            22   21  23 2
            23    6   9 2
            24   22  24 1
            25    8  10 2
            26   20  25 1


entry: C12263
name: --- - 1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene
formula: C13H16O3
kcf:
ATOM        16
            1   C8x C    16.5917  -18.2625
            2   C8y C    16.5917  -19.0875
            3   C8y C    17.3079  -19.5000
            4   C8x C    18.0199  -19.0875
            5   C8y C    18.0199  -18.2625
            6   C8x C    17.3079  -17.8500
            7   C2b C    18.7334  -17.8515
            8   C2b C    19.4476  -18.2646
            9   O2a O    20.1624  -17.8526
            10  C1b C    20.1630  -17.0276
            11  C2b C    19.4488  -16.6146
            12  C2a C    18.7340  -17.0265
            13  O2a O    15.8774  -19.5004
            14  O2a O    17.3089  -20.3250
            15  C1a C    15.1627  -19.0883
            16  C1a C    16.5949  -20.7384
BOND        16
            1     3   4 2
            2     4   5 1
            3     5   6 2
            4     7   8 2
            5     8   9 1
            6     9  10 1
            7    10  11 1
            8    11  12 2
            9     5   7 1
            10    6   1 1
            11    2  13 1
            12    3  14 1
            13    1   2 2
            14   13  15 1
            15    2   3 1
            16   14  16 1


entry: C12264
name: --- - 6-(2-Methoxyvinyl)benzo[1,3]dioxole-5-carboxylic acid
formula: C11H10O5
kcf:
ATOM        16
            1   C8y C    16.1533  -16.9531
            2   C8y C    16.1533  -17.7807
            3   C8x C    16.8740  -16.5393
            4   O2x O    15.3637  -16.6945
            5   C8x C    16.8740  -18.1980
            6   O2x O    15.3602  -18.0393
            7   C8y C    17.5878  -16.9531
            8   C1x C    14.8775  -17.3669
            9   C8y C    17.5878  -17.7807
            10  C2b C    18.3016  -16.5393
            11  C6a C    18.3016  -18.1945
            12  C2b C    19.0189  -16.9531
            13  O6a O    19.0189  -17.7773
            14  O2a O    19.7361  -16.5393
            15  C1a C    20.4504  -16.9520
            16  O6a O    18.3022  -19.0195
BOND        17
            1     1   3 2
            2     1   4 1
            3     2   5 2
            4     2   6 1
            5     3   7 1
            6     4   8 1
            7     5   9 1
            8     7  10 1
            9     9  11 1
            10   10  12 2
            11   11  13 1
            12   12  14 1
            13    6   8 1
            14    7   9 2
            15   14  15 1
            16    1   2 1
            17   11  16 2


entry: C12265
name: --- - Lichenysin D
formula: C42H71N8O12R
comment: R=fatty acid
kcf:
ATOM        63
            1   O5x O    -0.3083   -5.9458
            2   C5x C    -0.9713   -6.5500
            3   C1y C    -0.9718   -7.3417
            4   C5x C     0.8667   -7.0500
            5   C1y C     1.8250   -7.0459
            6   R   R    -3.2084   -2.4958
            7   C1y C    -2.5000   -2.9042
            8   C1x C    -1.7917   -2.5000
            9   C5x C    -1.0792   -2.9084
            10  N1x N    -0.3709   -2.5001
            11  O5x O    -1.0685   -3.5917
            12  O7x O    -2.5143   -3.6333
            13  C1y C    -0.3750   -1.6792
            14  C5x C     0.3290   -1.2631
            15  N1x N     1.0414   -1.6761
            16  C1y C     1.7538   -1.2600
            17  C1b C    -1.0874   -1.2703
            18  C1b C    -1.7998   -1.6864
            19  C5a C    -2.5121   -1.2775
            20  C5x C     2.4662   -1.6689
            21  N1x N     2.4704   -2.4897
            22  O5x O     3.1744   -1.2528
            23  C1b C     1.7496   -0.4393
            24  C1c C     2.4579   -0.0273
            25  C1a C     2.4537    0.7977
            26  C1a C     3.1702   -0.4320
            27  C1y C     3.1827   -2.8945
            28  C5x C     3.1958   -3.7542
            29  C1b C     3.8981   -2.4876
            30  C1c C     4.6075   -2.8976
            31  C1a C     5.3187   -2.4907
            32  O5x O     2.3650   -4.0433
            33  N1x N     3.6981   -4.6317
            34  C1y C     3.6571   -5.7566
            35  C5x C     3.2000   -6.4667
            36  N1x N     2.3083   -6.3417
            37  C1c C     4.5301   -6.1722
            38  C1a C     5.2872   -5.7566
            39  C1a C     4.5294   -7.0490
            40  N1x N    -0.1404   -7.6714
            41  C1b C     2.2375   -7.9626
            42  O5x O     3.4491   -7.2982
            43  N1x N    -1.6375   -5.8833
            44  C1y C    -2.4750   -5.8792
            45  C7x C    -2.9708   -5.0042
            46  O5a O    -2.5163   -0.4567
            47  O7x O    -3.8917   -5.0042
            48  O5x O     0.3249   -0.4423
            49  C1a C     4.6058   -3.7142
            50  N1a N    -3.2250   -1.6927
            51  C1c C    -2.8921   -6.5910
            52  C1b C    -3.7171   -6.5857
            53  C1b C     1.8456   -8.6171
            54  C6a C     2.2165   -9.2838
            55  O6a O     2.9793   -9.2959
            56  O6a O     1.8246   -9.9383
            57  O5x O     0.5261   -6.0496
            58  C1b C    -1.5986   -7.9651
            59  C1c C    -1.6383   -8.7982
            60  C1a C    -2.2235   -9.3800
            61  C1a C    -0.8469   -9.2578
            62  C1a C    -2.4842   -7.3081
            63  C1a C    -4.1342   -7.2975
BOND        63
            1     7  12 1
            2    33  34 1
            3    34  35 1
            4    10  13 1
            5    35  36 1
            6     4   5 1
            7    34  37 1 #Up
            8    13  14 1
            9    37  38 1
            10   37  39 1
            11    5  36 1
            12   14  15 1
            13    4  40 1
            14    2   3 1
            15    5  41 1 #Up
            16   15  16 1
            17   35  42 2
            18   13  17 1 #Up
            19    3  40 1
            20   17  18 1
            21    2  43 1
            22   18  19 1
            23   44  45 1
            24   45  12 1
            25   44  43 1
            26   16  20 1
            27   19  46 2
            28   20  21 1
            29   45  47 2
            30   20  22 2
            31   14  48 2
            32   16  23 1 #Up
            33    6   7 1
            34   23  24 1
            35   30  49 1
            36   24  25 1
            37   19  50 1
            38    7   8 1
            39   44  51 1 #Up
            40   24  26 1
            41   51  52 1
            42   21  27 1
            43   41  53 1
            44    8   9 1
            45   53  54 1
            46   27  28 1
            47   54  55 1
            48   27  29 1 #Down
            49   54  56 2
            50    9  10 1
            51    4  57 2
            52   29  30 1
            53    3  58 1 #Down
            54   30  31 1
            55   58  59 1
            56    9  11 2
            57   59  60 1
            58   28  32 2
            59   59  61 1
            60    1   2 2
            61   51  62 1
            62   28  33 1
            63   52  63 1


entry: C12266
name: --- - Iturin A
formula: C37H51N12O14R
comment: R=fatty acid
kcf:
ATOM        64
            1   O5a O     1.9916  -15.8583
            2   O5x O     1.8541  -15.1291
            3   C5x C     2.5453  -14.7291
            4   C1y C     3.4948  -15.0916
            5   C1b C     3.4157  -15.9416
            6   C5a C     2.8078  -16.3458
            7   C5x C     4.9124  -14.9291
            8   C1y C     1.4207  -10.9208
            9   C1x C     2.1082  -10.5292
            10  C5x C     2.7999  -10.9250
            11  N1x N     3.4874  -10.5292
            12  O5x O     2.8106  -11.5875
            13  N1x N     1.4106  -12.2333
            14  C1y C     3.4833   -9.7334
            15  C5x C     4.1664   -9.3298
            16  N1x N     4.8580   -9.7302
            17  C1y C     5.5496   -9.3266
            18  C1b C     2.9375   -9.1495
            19  C5x C     6.2411   -9.7230
            20  N1x N     6.2453  -10.5189
            21  O5x O     6.9285   -9.3194
            22  C1b C     5.5454   -8.5267
            23  C8y C     6.2328   -8.1273
            24  C1y C     6.9368  -10.9111
            25  C5x C     6.9499  -11.7458
            26  C1b C     7.6314  -10.5168
            27  C5a C     8.3200  -10.9142
            28  N1a N     9.0103  -10.5199
            29  O5x O     6.1441  -12.0266
            30  N1x N     7.3814  -12.3775
            31  C1y C     6.9320  -13.1899
            32  C5x C     6.2874  -13.3916
            33  N1y N     6.2708  -14.3208
            34  C1b C     7.7050  -13.6305
            35  N1x N     4.1804  -14.4381
            36  O5x O     5.5198  -12.9440
            37  N1x N     2.2583  -13.8125
            38  C1y C     1.4458  -13.8084
            39  C5x C     0.9666  -12.9583
            40  C1b C     0.9874  -14.1542
            41  O1a O     0.9844  -15.0475
            42  O5x O     0.0708  -12.9584
            43  O5x O     4.9120  -15.6946
            44  O5x O     4.1665   -8.5298
            45  N1a N     2.8083  -17.2750
            46  O5a O     8.3182  -11.7059
            47  C5a C     2.1242   -9.1505
            48  N1a N     1.6393   -8.6654
            49  O5a O     1.7584   -9.8407
            50  C8x C     6.9187   -8.5244
            51  C8x C     7.6061   -8.1250
            52  C8y C     7.6076   -7.3307
            53  C8x C     6.9176   -6.9358
            54  C8x C     6.2302   -7.3352
            55  O1a O     8.2957   -6.9284
            56  C1b C     8.4319  -13.2694
            57  C5a C     9.2037  -13.6743
            58  O5a O    10.0514  -13.2674
            59  N1a N     9.2444  -14.3612
            60  C1x C     7.0203  -14.8586
            61  C1x C     6.8525  -15.6093
            62  C1x C     6.0068  -15.6134
            63  C1y C     5.6869  -14.9432
            64  R   R     0.7304  -10.5152
BOND        66
            1    14  15 1
            2    15  16 1
            3     7  35 1
            4     3   4 1
            5    16  17 1
            6    32  36 2
            7    14  18 1 #Up
            8     4   5 1 #Down
            9     4  35 1
            10    3  37 1
            11   38  39 1
            12   39  13 1
            13   38  37 1
            14   38  40 1 #Up
            15   40  41 1
            16   17  19 1
            17    5   6 1
            18   19  20 1
            19   39  42 2
            20   19  21 2
            21    7  43 2
            22   15  44 2
            23   17  22 1 #Down
            24    6  45 1
            25   22  23 1
            26   27  46 2
            27    6   1 2
            28   18  47 1
            29    8   9 1
            30   47  48 1
            31   20  24 1
            32   47  49 2
            33    9  10 1
            34   24  25 1
            35   24  26 1 #Down
            36   10  11 1
            37   26  27 1
            38   23  50 2
            39   50  51 1
            40   51  52 2
            41   52  53 1
            42   53  54 2
            43   54  23 1
            44   27  28 1
            45   52  55 1
            46   10  12 2
            47   34  56 1
            48   25  29 2
            49   56  57 1
            50    2   3 2
            51   57  58 2
            52   25  30 1
            53   57  59 1
            54    8  13 1
            55   30  31 1
            56   31  32 1
            57   11  14 1
            58   33  60 1
            59   60  61 1
            60   61  62 1
            61   63  62 1
            62   63  33 1
            63   63   7 1
            64   32  33 1
            65    8  64 1
            66   31  34 1 #Up


entry: C12267
name: --- - Bacillomycin D
formula: C37H51N10O15R
comment: R=fatty acid
kcf:
ATOM        63
            1   C1y C     3.8250   -5.3208
            2   C1x C     4.5083   -4.9333
            3   C5x C     5.1958   -5.3250
            4   N1x N     5.8791   -4.9333
            5   C1y C     5.8750   -4.1417
            6   C5x C     6.5582   -3.7381
            7   N1x N     7.2456   -4.1385
            8   C1y C     7.9330   -3.7349
            9   C1b C     5.3334   -3.5619
            10  C5x C     8.6203   -4.1313
            11  N1x N     8.6245   -4.9230
            12  O5x O     9.3036   -3.7277
            13  C1b C     7.9288   -2.9392
            14  C8y C     8.6120   -2.5439
            15  C1y C     9.3119   -5.3111
            16  C5x C     9.3250   -6.1416
            17  C1b C    10.0023   -4.9209
            18  C5a C    10.6909   -5.3142
            19  N1a N    11.3770   -4.9240
            20  O5x O     8.5234   -6.4224
            21  N1y N     9.8439   -6.6358
            22  C1y C     9.5946   -7.4649
            23  C5x C     8.7250   -7.7583
            24  N1x N     8.7250   -8.6249
            25  C1x C    10.2759   -7.9679
            26  O5x O     6.5582   -2.9422
            27  O5a O    10.6891   -6.1058
            28  C5a C     4.5243   -3.5630
            29  N1a N     4.0435   -3.0779
            30  O5a O     4.1585   -4.2490
            31  C8x C     9.2937   -2.9369
            32  C8x C     9.9770   -2.5416
            33  C8y C     9.9785   -1.7515
            34  C8x C     9.2926   -1.3566
            35  C8x C     8.6094   -1.7560
            36  O1a O    10.6666   -1.3492
            37  C1x C    10.9194   -7.4652
            38  R   R     3.1388   -4.9193
            39  C1x C    10.6709   -6.7166
            40  C1y C     7.9349   -9.1222
            41  C5x C     7.0678   -8.7888
            42  C1b C     7.9368  -10.0779
            43  C1b C     7.2299  -10.3626
            44  C6a C     7.2318  -11.2183
            45  N1x N     6.2735   -9.5777
            46  C1y C     5.2357   -9.5776
            47  C5x C     4.8629   -8.7886
            48  C1b C     4.6038  -10.1790
            49  O1a O     3.6868   -9.8456
            50  N1x N     3.9917   -8.2510
            51  O5x O     5.4864   -8.1705
            52  C1y C     3.9940   -7.4661
            53  C5x C     4.2800   -6.7605
            54  C1c C     3.0395   -7.4660
            55  O5x O     5.1928   -6.7606
            56  N1x N     3.8281   -5.9715
            57  C1a C     2.5827   -8.0841
            58  O1a O     2.6209   -6.7186
            59  O5x O     6.8973   -7.9857
            60  O5x O     5.1969   -6.1458
            61  O5x O     8.0593   -7.2766
            62  O6a O     6.5183  -11.6324
            63  O6a O     7.9472  -11.6292
BOND        65
            1    18  19 1
            2    14  31 2
            3    31  32 1
            4    32  33 2
            5    33  34 1
            6    34  35 2
            7    35  14 1
            8    16  20 2
            9    33  36 1
            10   16  21 1
            11   25  37 1
            12   21  22 1
            13    1  38 1
            14   22  23 1
            15   21  39 1
            16   39  37 1
            17    4   5 1
            18   24  40 1
            19   23  24 1
            20   40  41 1
            21   22  25 1
            22   40  42 1 #Up
            23    5   6 1
            24   42  43 1
            25    6   7 1
            26   43  44 1
            27    7   8 1
            28   41  45 1
            29    5   9 1 #Up
            30   45  46 1
            31   56   1 1
            32    8  10 1
            33   46  47 1
            34   10  11 1
            35   46  48 1 #Down
            36   10  12 2
            37   48  49 1
            38    6  26 2
            39   47  50 1
            40    8  13 1 #Down
            41   47  51 2
            42   13  14 1
            43   50  52 1
            44   52  53 1
            45   18  27 2
            46   52  54 1 #Up
            47    1   2 1
            48   53  55 2
            49    9  28 1
            50   53  56 1
            51   11  15 1
            52   54  57 1
            53   28  29 1
            54   54  58 1
            55    2   3 1
            56   41  59 2
            57   28  30 2
            58    3  60 2
            59   15  16 1
            60   23  61 2
            61   15  17 1 #Down
            62   44  62 1
            63    3   4 1
            64   44  63 2
            65   17  18 1


entry: C12268
name: --- - Syringomycin
formula: C45H68ClN14O17R
comment: R=fatty acid
kcf:
ATOM        78
            1   C1b C     4.6125   -3.6708
            2   C5a C     5.3375   -4.0875
            3   N1b N     6.0667   -3.6708
            4   C1y C     6.8000   -4.0875
            5   C5x C     7.5250   -3.6708
            6   N1x N     8.2500   -4.0875
            7   C1y C     8.9791   -3.6708
            8   C5x C     9.7042   -4.0875
            9   N1x N    10.4333   -3.6708
            10  C1y C    11.1583   -4.0875
            11  C5x C    11.8916   -3.6708
            12  N1x N    12.6209   -4.0875
            13  O5a O     5.3375   -4.9334
            14  O5x O     7.5250   -2.8292
            15  C1b C     8.9750   -2.8292
            16  O5x O     9.7042   -4.9334
            17  C1b C    11.1583   -4.9334
            18  O5x O    11.8916   -2.8292
            19  C1y C    13.3441   -3.6717
            20  C1b C    13.3451   -2.8301
            21  C5x C    14.0747   -4.0892
            22  O5x O    14.8023   -3.6734
            23  N1x N    14.0738   -4.9351
            24  C1y C    14.8003   -5.3568
            25  C1b C    15.5319   -4.9368
            26  C5x C    14.7993   -6.1984
            27  O5x O    15.5299   -6.6201
            28  N1x N    14.0718   -6.6183
            29  C1y C    14.0708   -7.4601
            30  C1b C    14.7973   -7.8901
            31  C5x C    13.3434   -7.8884
            32  O5x O    13.3424   -8.7259
            33  N1x N    12.6169   -7.4584
            34  C2y C    11.8811   -7.8825
            35  C2c C    11.8801   -8.7241
            36  C5x C    11.1504   -7.4567
            37  N1x N    10.4230   -7.8808
            38  O5x O    11.1514   -6.6149
            39  C1y C     9.6924   -7.4549
            40  C5x C     8.9648   -7.8791
            41  C1c C     9.8434   -6.7215
            42  O5x O     8.9638   -8.7207
            43  N1x N     8.2342   -7.4574
            44  C1y C     8.2352   -6.6115
            45  C7x C     7.5088   -6.1940
            46  O7x O     6.7729   -6.6098
            47  O7x O     7.5098   -5.3524
            48  C1x C     6.7749   -4.9265
            49  O1a O     9.7062   -2.4084
            50  C1b C    11.8936   -5.3542
            51  N1a N    11.8936   -6.1958
            52  C1b C    12.6228   -2.4084
            53  N1a N    12.6238   -1.5625
            54  C1b C    15.5329   -4.0909
            55  C1b C    16.2645   -3.6751
            56  N1b N    16.2583   -2.8292
            57  C2c C    16.9781   -2.4072
            58  N2a N    16.9761   -1.5613
            59  N1a N    17.7206   -2.8227
            60  C8y C    14.7963   -8.7276
            61  C8x C    14.0710   -9.1498
            62  C8x C    14.0700   -9.9874
            63  C8x C    14.7965  -10.4132
            64  C8x C    15.5323   -9.9891
            65  C8x C    15.5333   -9.1515
            66  C1a C    11.1526   -9.1483
            67  C1a C    12.6108   -9.1500
            68  C6a C    10.1292   -6.2391
            69  C1c C     8.8126   -5.9874
            70  O1a O     9.1875   -6.6833
            71  O6a O    10.1334   -5.4084
            72  O6a O    10.8292   -6.2292
            73  C1b C     8.5250   -5.3709
            74  O1a O     9.2666   -5.9833
            75  X   Cl    8.9791   -4.7500
            76  C1c C     3.8876   -4.0877
            77  R   R     3.1626   -3.6711
            78  O1a O     3.8877   -4.9255
BOND        79
            1    37  39 1
            2     9  10 1
            3    39  40 1
            4    19  20 1 #Down
            5    39  41 1 #Down
            6     2   3 1
            7    40  42 2
            8    19  21 1
            9    40  43 1
            10   10  11 1
            11   43  44 1
            12   21  22 2
            13   44  45 1
            14    5   6 1
            15   45  46 2
            16   21  23 1
            17   45  47 1
            18   11  12 1
            19   47  48 1
            20   44  69 1 #Down
            21   23  24 1
            22   15  49 1
            23    1   2 1
            24   17  50 1
            25   24  25 1 #Down
            26   50  51 1
            27    2  13 2
            28   20  52 1
            29   24  26 1
            30   52  53 1
            31    4  48 1 #Down
            32   25  54 1
            33   26  27 2
            34   54  55 1
            35    6   7 1
            36   55  56 1
            37   26  28 1
            38   56  57 1
            39    5  14 2
            40   57  58 2
            41   28  29 1
            42   57  59 1
            43    3   4 1
            44   30  60 1
            45   29  30 1 #Up
            46    7  15 1 #Down
            47   29  31 1
            48    7   8 1
            49   31  32 2
            50   60  61 2
            51   61  62 1
            52   62  63 2
            53   63  64 1
            54   64  65 2
            55   65  60 1
            56    8  16 2
            57   35  66 1
            58   31  33 1
            59   35  67 1
            60   41  68 1
            61   33  34 1
            62   10  17 1 #Down
            63   41  70 1
            64   34  35 2
            65   68  71 1
            66    8   9 1
            67   68  72 2
            68   34  36 1
            69   69  73 1
            70   11  18 2
            71   69  74 1
            72   36  37 1
            73   73  75 1
            74    4   5 1
            75    1  76 1
            76   36  38 2
            77   76  77 1
            78   12  19 1
            79   76  78 1


entry: C12269
name: --- - N-Methyl-D-aspartic acid - N-Methyl-D-aspartate - NMDA
formula: C5H9NO4
kcf:
ATOM        10
            1   C1c C     4.0745  -12.0723
            2   C1b C     4.7883  -11.6585
            3   C6a C     3.3530  -11.6585
            4   N1b N     4.0745  -12.8999
            5   C6a C     5.5089  -12.0723
            6   O6a O     2.6365  -12.0723
            7   O6a O     3.3530  -10.8267
            8   O6a O     6.2262  -11.6585
            9   O6a O     5.5089  -12.8964
            10  C1a C     3.3725  -13.3040
BOND        9
            1     1   2 1
            2     1   3 1
            3     1   4 1 #Up
            4     2   5 1
            5     3   6 1
            6     3   7 2
            7     5   8 1
            8     5   9 2
            9     4  10 1


entry: C12270
name: --- - N-Acetyl-aspartyl-glutamate - NAAG
formula: C11H16N2O8
kcf:
ATOM        21
            1   C1a C     1.4542  -12.6458
            2   C5a C     2.1750  -12.2291
            3   N1b N     2.8959  -12.6416
            4   C1c C     3.6125  -12.2250
            5   C5a C     4.3334  -12.6375
            6   N1b N     5.0542  -12.2208
            7   C1c C     5.7750  -12.6333
            8   C1b C     6.4917  -12.2166
            9   O5a O     2.1709  -11.3958
            10  O5a O     4.3352  -13.4708
            11  C1b C     7.2125  -12.6333
            12  C6a C     7.9292  -12.2125
            13  C6a C     5.7709  -13.4666
            14  O6a O     8.6500  -12.6291
            15  O6a O     7.9459  -11.4625
            16  C1b C     3.6084  -11.3916
            17  C6a C     4.3292  -10.9708
            18  O6a O     5.0500  -11.3875
            19  O6a O     4.3250  -10.1375
            20  O6a O     6.4833  -13.8826
            21  O6a O     5.0544  -13.8756
BOND        20
            1     5   6 1
            2    11  12 1
            3     1   2 1
            4     7  13 1
            5     6   7 1
            6     3   4 1
            7     7   8 1
            8    12  14 1
            9    12  15 2
            10    2   9 2
            11    4  16 1
            12    4   5 1
            13   16  17 1
            14    5  10 2
            15   17  18 1
            16    2   3 1
            17   17  19 2
            18   13  20 2
            19    8  11 1
            20   13  21 1


entry: C12271
name: --- - Arachidonoyl dopamine
formula: C28H41NO3
kcf:
ATOM        32
            1   C8y C     0.0343  -11.2250
            2   C8y C     0.0343  -12.0375
            3   C8x C     0.7422  -12.4459
            4   C8y C     1.4417  -12.0375
            5   C8x C     1.4417  -11.2250
            6   C8x C     0.7422  -10.8209
            7   O1a O    -0.6675  -10.8205
            8   O1a O    -0.6675  -12.4462
            9   C1b C     4.2458  -13.5458
            10  C1b C     4.9458  -13.1375
            11  C1b C     5.6500  -13.5458
            12  C1b C     6.3500  -13.1375
            13  C2b C     7.0541  -13.5458
            14  C2b C     7.8666  -13.5500
            15  C1b C     8.5666  -13.1417
            16  C2b C     9.2708  -13.5500
            17  C2b C    10.0833  -13.5500
            18  C1a C     3.5434  -13.1384
            19  C2b C     9.2750  -12.0291
            20  C1b C     8.5708  -12.4375
            21  C2b C     7.8708  -12.0291
            22  N1b N     3.5500  -12.4375
            23  C5a C     4.2500  -12.0291
            24  C1b C     4.9500  -12.4375
            25  C1b C     5.6542  -12.0291
            26  C1b C     6.3542  -12.4375
            27  C2b C     7.0608  -12.0300
            28  C2b C    10.0875  -12.0291
            29  C1b C    10.8208  -12.7667
            30  O5a O     4.2500  -11.2166
            31  C1b C     2.8458  -12.0333
            32  C1b C     2.1458  -12.4417
BOND        32
            1    17  16 2
            2    14  13 2
            3     2   3 1
            4     9  18 1
            5     3   4 2
            6     9  10 1
            7    19  20 1
            8     4   5 1
            9    20  21 1
            10   10  11 1
            11    5   6 2
            12   22  23 1
            13   11  12 1
            14   23  24 1
            15    6   1 1
            16   24  25 1
            17   12  13 1
            18   25  26 1
            19   26  27 1
            20   27  21 2
            21    1   7 1
            22   19  28 2
            23   14  15 1
            24   28  29 1
            25   29  17 1
            26    1   2 2
            27   23  30 2
            28   15  16 1
            29   22  31 1
            30    2   8 1
            31   31  32 1
            32   32   4 1


entry: C12272
name: --- - N-Oleoyl dopamine
formula: C26H43NO3
kcf:
ATOM        30
            1   C8y C     0.0218  -11.2251
            2   C8y C     0.0218  -12.0376
            3   C8x C     0.7297  -12.4459
            4   C8y C     1.4292  -12.0376
            5   C8x C     1.4292  -11.2251
            6   C8x C     0.7297  -10.8209
            7   O1a O    -0.6800  -10.8205
            8   O1a O    -0.6800  -12.4462
            9   C1a C     4.9375  -13.1375
            10  C1b C     5.6375  -13.5458
            11  C1b C     6.3375  -13.1375
            12  C1b C     7.0417  -13.5458
            13  C1b C     7.8542  -13.5500
            14  C1b C     8.5542  -13.1417
            15  C1b C     9.2583  -13.5500
            16  C1b C    10.0708  -13.5500
            17  C1b C     9.2625  -12.0292
            18  C1b C     8.5584  -12.4375
            19  C1b C     7.8584  -12.0292
            20  N1b N     3.5375  -12.4375
            21  C5a C     4.2375  -12.0292
            22  C1b C     4.9375  -12.4375
            23  C1b C     5.6417  -12.0292
            24  C1b C     6.3417  -12.4375
            25  C1b C     7.0484  -12.0301
            26  C2b C    10.0750  -12.0292
            27  C2b C    10.8083  -12.7667
            28  O5a O     4.2375  -11.2167
            29  C1b C     2.8334  -12.0334
            30  C1b C     2.1334  -12.4417
BOND        30
            1    16  15 1
            2    13  12 1
            3     2   3 1
            4     3   4 2
            5    17  18 1
            6     4   5 1
            7    18  19 1
            8     9  10 1
            9     5   6 2
            10   20  21 1
            11   10  11 1
            12   21  22 1
            13    6   1 1
            14   22  23 1
            15   11  12 1
            16   23  24 1
            17   24  25 1
            18   25  19 1
            19    1   7 1
            20   17  26 1
            21   13  14 1
            22   26  27 2
            23   27  16 1
            24    1   2 2
            25   21  28 2
            26   14  15 1
            27   20  29 1
            28    2   8 1
            29   29  30 1
            30   30   4 1


entry: C12274
name: --- - Ferrous gluconate
formula: (C6H11O7)2. 2H2O. Fe
kcf:
ATOM        29
            1   O1a O    14.3867  -15.1767
            2   C1b C    15.5992  -14.4788
            3   C1c C    16.8117  -15.1767
            4   C1c C    18.0171  -14.4788
            5   C1c C    19.2294  -15.1767
            6   C1c C    20.4418  -14.4788
            7   C6a C    21.6543  -15.1767
            8   O0  O    22.8666  -14.4788 #-
            9   O1a O    16.8117  -16.5795
            10  O1a O    18.0100  -13.0762
            11  O1a O    19.2294  -16.5795
            12  O1a O    20.4418  -13.0762
            13  O6a O    21.6472  -16.5795
            14  O0  O    22.8605  -20.4084 #-
            15  C6a C    21.6455  -21.1018
            16  C1c C    20.4356  -20.3996
            17  C1c C    19.2207  -21.0930
            18  C1c C    18.0108  -20.3908
            19  C1c C    16.8029  -21.0841
            20  C1b C    15.5931  -20.3818
            21  O1a O    14.3781  -21.0753
            22  O1a O    19.2226  -22.4958
            23  O1a O    18.0160  -18.9880
            24  O1a O    16.7978  -22.4869
            25  O1a O    20.4478  -18.9970
            26  O6a O    21.6474  -22.5046
            27  Z   Fe   25.0589  -17.9117 #2+
            28  O0  O    29.6903  -17.7145
            29  O0  O    29.6903  -17.7145
BOND        24
            1     4  10 1 #Up
            2     5  11 1 #Up
            3     4   5 1
            4     6  12 1 #Up
            5     1   2 1
            6     7  13 2
            7     5   6 1
            8     6   7 1
            9     2   3 1
            10    7   8 1
            11    3   9 1 #Down
            12    3   4 1
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19   20  21 1
            20   17  22 1 #Up
            21   18  23 1 #Up
            22   19  24 1 #Down
            23   16  25 1 #Up
            24   15  26 2


entry: C12277
name: --- - Calcium hydroxide
formula: CaH2O2
kcf:
ATOM        3
            1   Z   Ca   18.6306  -14.5070
            2   O1a O    17.2306  -14.5070
            3   O1a O    20.4506  -14.5070
BOND        2
            1     1   2 1
            2     1   3 1


entry: C12278
name: --- - Copper gluconate
formula: (C6H11O7)2. Cu
kcf:
ATOM        27
            1   O1a O    17.0893  -16.4508
            2   C1b C    18.3016  -15.7530
            3   C1c C    19.5140  -16.4508
            4   C1c C    20.7194  -15.7530
            5   C1c C    21.9319  -16.4508
            6   C1c C    23.1442  -15.7530
            7   C6a C    24.3567  -16.4508
            8   O0  O    25.5691  -15.7530 #-
            9   O1a O    19.5140  -17.8536
            10  O1a O    20.7123  -14.3503
            11  O1a O    21.9319  -17.8536
            12  O1a O    23.1442  -14.3503
            13  O6a O    24.3496  -17.8536
            14  O0  O    25.5629  -20.9072 #-
            15  C6a C    24.3479  -21.6006
            16  C1c C    23.1381  -20.8984
            17  C1c C    21.9231  -21.5917
            18  C1c C    20.7133  -20.8894
            19  C1c C    19.5053  -21.5829
            20  C1b C    18.2955  -20.8806
            21  O1a O    17.0805  -21.5741
            22  O1a O    21.9250  -22.9945
            23  O1a O    20.7184  -19.4868
            24  O1a O    19.5002  -22.9857
            25  O1a O    23.1503  -19.4956
            26  O6a O    24.3499  -23.0034
            27  Z   Cu   27.7684  -18.8546 #2+
BOND        24
            1     1   2 1
            2     7  13 2
            3     5   6 1
            4     6   7 1
            5     2   3 1
            6     7   8 1
            7     3   9 1 #Down
            8     3   4 1
            9     4  10 1 #Up
            10    5  11 1 #Up
            11    4   5 1
            12    6  12 1 #Up
            13   14  15 1
            14   15  16 1
            15   16  17 1
            16   17  18 1
            17   18  19 1
            18   19  20 1
            19   20  21 1
            20   17  22 1 #Up
            21   18  23 1 #Up
            22   19  24 1 #Down
            23   16  25 1 #Up
            24   15  26 2


entry: C12279
name: --- - Cupric sulfate
formula: SO4. 5H2O. Cu
kcf:
ATOM        11
            1   O0  O    24.0449  -16.7101 #-
            2   S4a S    25.4450  -16.7101
            3   O3c O    25.4380  -18.1102
            4   O0  O    26.8449  -16.7101 #-
            5   O3c O    25.4380  -15.3102
            6   O0  O    31.1932  -16.4275
            7   Z   Cu   20.1036  -16.7580 #2+
            8   O0  O    31.1932  -16.4275
            9   O0  O    31.1932  -16.4275
            10  O0  O    31.1932  -16.4275
            11  O0  O    31.1932  -16.4275
BOND        4
            1     1   2 1
            2     2   3 2
            3     2   4 1
            4     2   5 2


entry: C12280
name: --- - Methyl acetyl ricinoleate
formula: C21H38O4
kcf:
ATOM        25
            1   O7a O     7.8766   -0.6909
            2   C7a C     7.1645   -0.2762
            3   C1b C     6.4406   -0.6909
            4   O7a O     7.1755    0.5686
            5   C1b C     5.7286   -0.2796
            6   C1b C     5.0089   -0.6944
            7   C1b C     4.2892   -0.2796
            8   C1b C     3.5730   -0.6944
            9   C1b C     2.8533   -0.2831
            10  C1b C     2.1371   -0.7020
            11  C2b C     1.4173   -0.2906
            12  C2b C     0.5878   -0.2941
            13  C1b C    -0.1208   -0.7055
            14  C1c C    -0.8447   -0.2941
            15  C1b C    -1.5568   -0.7055
            16  C1b C    -2.2806   -0.2941
            17  C1b C    -3.0038   -0.7055
            18  C1b C    -3.6987   -0.2941
            19  C1b C    -4.4172   -0.7055
            20  C1a C    -5.1392   -0.2941
            21  O7a O    -0.8476    0.5309
            22  C7a C    -0.1346    0.9459
            23  O7a O    -0.1375    1.7709
            24  C1a C     0.5814    0.5359
            25  C1a C     8.5875   -0.2708
BOND        24
            1     5   6 1
            2     6   7 1
            3     7   8 1
            4     8   9 1
            5     9  10 1
            6    10  11 1
            7    11  12 2
            8    12  13 1
            9    13  14 1
            10   14  15 1
            11   15  16 1
            12   16  17 1
            13   17  18 1
            14   18  19 1
            15   19  20 1
            16   14  21 1
            17    1   2 1
            18   21  22 1
            19    2   3 1
            20   22  23 2
            21    2   4 2
            22   22  24 1
            23    3   5 1
            24    1  25 1


entry: C12282
name: --- - Polyvinyl acetate
formula: (C4H6O2)n
kcf:
ATOM        8
            1   C1b C    16.4333  -12.8583
            2   O7a O    16.4292  -13.6875
            3   C7a C    17.1457  -14.1078
            4   C1a C    17.8664  -13.6947
            5   Z   *    17.4416  -12.4494
            6   C1a C    15.7208  -12.4458
            7   Z   *    14.7625  -12.8542
            8   O7a O    17.1375  -14.9333
BOND        7
            1     3   4 1
            2     5   1 1
            3     1   2 1
            4     6   7 1
            5     1   6 1
            6     2   3 1
            7     3   8 2


entry: C12284
name: --- - Saccharin sodium anhydrous
formula: C7H4NO3S. Na
kcf:
ATOM        13
            1   C8y C    25.2083  -16.8546
            2   C8y C    25.2022  -18.2504
            3   S2x S    26.5280  -18.6925
            4   N2x N    27.3632  -17.5586 #-
            5   C5x C    26.5451  -16.4245
            6   C8x C    22.7845  -18.2550
            7   C8x C    23.9965  -18.9595
            8   C8x C    23.9999  -16.1533
            9   C8x C    22.7161  -16.8553
            10  O5x O    26.9001  -15.0553
            11  O3c O    25.8289  -19.8969
            12  O3c O    27.7387  -19.3824
            13  Z   Na   29.3300  -17.5700 #+
BOND        13
            1     1   2 2
            2     6   7 2
            3     7   2 1
            4     1   8 1
            5     8   9 2
            6     9   6 1
            7     2   3 1
            8     5  10 2
            9     3   4 1
            10    3  11 2
            11    4   5 1
            12    3  12 2
            13    5   1 1


entry: C12285
name: --- - Sucralose
formula: C12H19Cl3O8
kcf:
ATOM        23
            1   C1z C    19.1545  -23.1649
            2   C1y C    19.3664  -23.9609
            3   C1y C    20.1892  -24.0083
            4   C1y C    20.4831  -23.2389
            5   O2x O    19.8463  -22.7187
            6   C1y C    16.2958  -22.3292
            7   C1y C    16.2917  -23.1583
            8   C1y C    17.0082  -23.5786
            9   C1y C    17.7289  -23.1655
            10  O2x O    17.7331  -22.3364
            11  C1y C    17.0166  -21.9203
            12  O2a O    18.4455  -23.5858
            13  O1a O    17.0041  -24.4078
            14  O1a O    15.5710  -23.5714
            15  X   Cl   15.5793  -21.9131
            16  C1b C    17.0207  -21.0911
            17  C1b C    18.9505  -22.3656
            18  O1a O    20.6425  -24.7003
            19  C1b C    21.2842  -23.0214
            20  O1a O    18.8429  -24.6061
            21  X   Cl   21.5000  -22.2167
            22  X   Cl   19.3583  -21.6417
            23  O1a O    17.7414  -20.6781
BOND        24
            1     9  12 1 #Down
            2     1  12 1 #Down
            3     1   2 1
            4     8  13 1 #Down
            5     2   3 1
            6     7  14 1 #Up
            7     3   4 1
            8     6  15 1 #Up
            9     4   5 1
            10   11  16 1 #Up
            11    5   1 1
            12    1  17 1 #Up
            13    6   7 1
            14    3  18 1 #Up
            15    7   8 1
            16    4  19 1 #Down
            17    8   9 1
            18    2  20 1 #Down
            19    9  10 1
            20   19  21 1
            21   10  11 1
            22   17  22 1
            23   11   6 1
            24   16  23 1


entry: C12286
name: --- - alpha-Ionone
formula: C13H20O
kcf:
ATOM        14
            1   C1y C    18.6914  -29.7440
            2   C2y C    18.6914  -30.5783
            3   C1z C    17.9661  -29.3264
            4   C2b C    19.4105  -29.3230
            5   C2x C    17.9661  -31.0061
            6   C1x C    17.2470  -29.7440
            7   C1a C    18.3516  -28.6499
            8   C2b C    20.1296  -29.7405
            9   C1x C    17.2470  -30.5783
            10  C5a C    20.8480  -29.3195
            11  O5a O    20.8445  -28.4921
            12  C1a C    21.5671  -29.7371
            13  C1a C    17.5197  -28.6483
            14  C1a C    19.4174  -30.9953
BOND        14
            1     1   3 1
            2     1   4 1
            3     2   5 2
            4     3   6 1
            5     3   7 1
            6     4   8 2
            7     5   9 1
            8     8  10 1
            9    10  11 2
            10   10  12 1
            11    6   9 1
            12    3  13 1
            13    1   2 1
            14    2  14 1


entry: C12287
name: --- - beta-Ionone
formula: C13H20O
kcf:
ATOM        14
            1   C2y C    18.7331  -37.8357
            2   C2y C    18.7331  -38.6699
            3   C1z C    18.0078  -37.4181
            4   C2b C    19.4522  -37.4147
            5   C1x C    18.0078  -39.0978
            6   C1x C    17.2887  -37.8357
            7   C1a C    18.3932  -36.7415
            8   C2b C    20.1712  -37.8322
            9   C1x C    17.2887  -38.6699
            10  C5a C    20.8897  -37.4112
            11  O5a O    20.8862  -36.5837
            12  C1a C    17.5613  -36.7399
            13  C1a C    19.4591  -39.0869
            14  C1a C    21.6000  -37.8208
BOND        14
            1     1   4 1
            2     2   5 1
            3     3   6 1
            4     3   7 1
            5     4   8 2
            6     5   9 1
            7     8  10 1
            8    10  11 2
            9     6   9 1
            10    3  12 1
            11    1   2 2
            12    2  13 1
            13    1   3 1
            14   10  14 1


entry: C12288
name: --- - alpha-Amylcinnamaldehyde - alpha-Pentylcinnamaldehyde
formula: C14H18O
kcf:
ATOM        15
            1   C8y C     2.1125   -1.0292
            2   C8x C     2.1083   -1.8583
            3   C8x C     2.8249   -2.2786
            4   C8x C     3.5456   -1.8656
            5   C8x C     3.5498   -1.0364
            6   C8x C     2.8332   -0.6203
            7   C2b C     1.3958   -0.6208
            8   C2c C     0.6792   -1.0333
            9   C1b C    -0.0333   -0.6250
            10  C1b C    -0.7500   -1.0375
            11  C1b C    -1.4667   -0.6292
            12  C1b C    -2.1833   -1.0417
            13  C1a C    -2.9000   -0.6333
            14  C4a C     0.6810   -1.8625
            15  O4a O    -0.0326   -2.2807
BOND        15
            1     7   8 2
            2     2   3 2
            3     8   9 1
            4     3   4 1
            5     9  10 1
            6     4   5 2
            7    10  11 1
            8     5   6 1
            9    11  12 1
            10    6   1 2
            11   12  13 1
            12    8  14 1
            13    1   2 1
            14   14  15 2
            15    7   1 1


entry: C12289
name: --- - Isoamyl isovalerate
formula: C10H20O2
kcf:
ATOM        12
            1   C1a C    -2.7750   -9.5208
            2   C1c C    -2.0625   -9.1042
            3   C1b C    -1.3458   -9.5167
            4   C1b C    -0.6292   -9.1000
            5   O7a O     0.0875   -9.5125
            6   C7a C     0.8042   -9.0958
            7   C1b C     1.5208   -9.5083
            8   C1c C     2.2375   -9.0917
            9   C1a C     2.9500   -9.5042
            10  C1a C    -2.0643   -8.2750
            11  C1a C     2.2357   -8.2625
            12  O7a O     0.8000   -8.2667
BOND        11
            1     1   2 1
            2     6   7 1
            3     3   4 1
            4     7   8 1
            5     8   9 1
            6     4   5 1
            7     2  10 1
            8     2   3 1
            9     8  11 1
            10    5   6 1
            11    6  12 2


entry: C12290
name: --- - Ethyl isovalerate
formula: C7H14O2
kcf:
ATOM        9
            1   C1a C    -2.3250  -15.2667
            2   C1b C    -1.6083  -14.8500
            3   O7a O    -0.8917  -15.2625
            4   C7a C    -0.1750  -14.8458
            5   C1b C     0.5417  -15.2583
            6   C1c C     1.2583  -14.8417
            7   C1a C     1.9750  -15.2542
            8   C1a C     1.2565  -14.0125
            9   O7a O    -0.1792  -14.0167
BOND        8
            1     4   5 1
            2     2   3 1
            3     5   6 1
            4     1   2 1
            5     6   7 1
            6     3   4 1
            7     6   8 1
            8     4   9 2


entry: C12292
name: --- - Ethyl octanoate - Ethyl caprylate
formula: C10H20O2
kcf:
ATOM        12
            1   C1a C    -2.5625  -29.0625
            2   C1b C    -1.8458  -28.6458
            3   O7a O    -1.1333  -29.0583
            4   C7a C    -0.4167  -28.6417
            5   C1b C     0.3000  -29.0542
            6   C1b C     1.0167  -28.6375
            7   C1b C     1.7333  -29.0500
            8   O7a O    -0.4208  -27.8125
            9   C1b C     2.4500  -28.6333
            10  C1b C     3.1667  -29.0458
            11  C1b C     3.8792  -28.6292
            12  C1a C     4.5958  -29.0417
BOND        11
            1     1   2 1
            2     6   7 1
            3     3   4 1
            4     4   8 2
            5     7   9 1
            6     4   5 1
            7     9  10 1
            8     2   3 1
            9    10  11 1
            10    5   6 1
            11   11  12 1


entry: C12293
name: --- - Isoamyl formate
formula: C6H12O2
kcf:
ATOM        8
            1   C1a C    15.9917   -1.5208
            2   C1c C    16.7083   -1.1042
            3   C1b C    17.4250   -1.5167
            4   C1b C    18.1375   -1.1000
            5   O2a O    18.8542   -1.5125
            6   C4a C    19.5708   -1.0958
            7   C1a C    16.7065   -0.2750
            8   O4a O    19.5667   -0.2667
BOND        7
            1     4   5 1
            2     2   3 1
            3     5   6 1
            4     1   2 1
            5     2   7 1
            6     3   4 1
            7     6   8 2


entry: C12294
name: --- - Geranyl formate
formula: C11H18O2
kcf:
ATOM        13
            1   C1b C    19.3164   -6.3026
            2   C2b C    18.6056   -6.7117
            3   C2c C    17.8956   -6.3026
            4   C1b C    17.1848   -6.7117
            5   C1a C    17.8956   -5.4835
            6   O2a O    20.0285   -6.7095
            7   C4a C    20.7351   -6.3003
            8   O4a O    20.7338   -5.4802
            9   C1b C    16.4348   -6.2559
            10  C2b C    15.7240   -6.6651
            11  C2c C    15.0098   -6.2559
            12  C1a C    14.3031   -6.6651
            13  C1a C    15.0098   -5.4367
BOND        12
            1     6   7 1
            2     2   3 2
            3     7   8 2
            4     3   4 1
            5     4   9 1
            6     3   5 1
            7     1   6 1
            8     1   2 1
            9     9  10 1
            10   10  11 2
            11   11  12 1
            12   11  13 1


entry: C12295
name: --- - Citronellyl formate
formula: C11H20O2
kcf:
ATOM        13
            1   C1a C    14.5750  -12.4583
            2   C2c C    15.2917  -12.0417
            3   C2b C    16.0083  -12.4542
            4   C1b C    16.7250  -12.0375
            5   C1b C    17.4417  -12.4500
            6   C1c C    18.1542  -12.0333
            7   C1b C    18.8708  -12.4458
            8   C1b C    19.5875  -12.0292
            9   O2a O    20.3042  -12.4417
            10  C4a C    21.0208  -12.0250
            11  C1a C    15.2899  -11.2125
            12  C1a C    18.1524  -11.2042
            13  O4a O    21.0198  -11.1958
BOND        12
            1     6   7 1
            2     3   4 1
            3     7   8 1
            4     8   9 1
            5     4   5 1
            6     9  10 1
            7     2   3 2
            8     2  11 1
            9     5   6 1
            10    6  12 1
            11    1   2 1
            12   10  13 2


entry: C12296
name: --- - Isoamyl acetate
formula: C7H14O2
kcf:
ATOM        9
            1   C1a C    15.4875  -19.6083
            2   C1c C    16.2042  -19.1917
            3   C1b C    16.9208  -19.6042
            4   C1b C    17.6375  -19.1875
            5   O7a O    18.3542  -19.6000
            6   C7a C    19.0708  -19.1833
            7   C1a C    19.7875  -19.5958
            8   C1a C    16.2024  -18.3625
            9   O7a O    19.0667  -18.3542
BOND        8
            1     4   5 1
            2     2   3 1
            3     5   6 1
            4     1   2 1
            5     6   7 1
            6     3   4 1
            7     2   8 1
            8     6   9 2


entry: C12297
name: --- - Cyclohexyl acetate
formula: C8H14O2
kcf:
ATOM        10
            1   C1x C    15.5542  -26.4625
            2   C1x C    15.5542  -27.2917
            3   C1x C    16.2745  -27.7042
            4   C1x C    16.9865  -27.2917
            5   C1x C    16.9865  -26.4625
            6   C1y C    16.2745  -26.0458
            7   O7a O    16.2667  -25.2167
            8   C7a C    16.9772  -24.7974
            9   O7a O    16.9693  -23.9683
            10  C1a C    17.6997  -25.2031
BOND        10
            1     4   5 1
            2     5   6 1
            3     6   1 1
            4     6   7 1
            5     1   2 1
            6     7   8 1
            7     2   3 1
            8     8   9 2
            9     3   4 1
            10    8  10 1


entry: C12298
name: --- - Citronellyl acetate - 3,7-Dimethyl-6-octen-1-yl acetate
formula: C12H22O2
kcf:
ATOM        14
            1   C1a C    -3.0333   -1.9167
            2   C2c C    -2.3167   -1.5000
            3   C2b C    -1.6042   -1.9125
            4   C1b C    -0.8875   -1.4958
            5   C1b C    -0.1708   -1.9083
            6   C1c C     0.5458   -1.4917
            7   C1b C     1.2625   -1.9042
            8   C1b C     1.9792   -1.4875
            9   O7a O     2.6958   -1.9000
            10  C7a C     3.4083   -1.4833
            11  C1a C    -2.3185   -0.6708
            12  C1a C     0.5440   -0.6625
            13  O7a O     3.4073   -0.6542
            14  C1a C     4.1275   -1.8991
BOND        13
            1     3   4 1
            2     7   8 1
            3     8   9 1
            4     4   5 1
            5     9  10 1
            6     2   3 2
            7     2  11 1
            8     5   6 1
            9     6  12 1
            10    1   2 1
            11   10  13 2
            12    6   7 1
            13   10  14 1


entry: C12299
name: --- - Cinnamyl acetate - 3-Phenyl-2-propenyl acetate
formula: C11H12O2
kcf:
ATOM        13
            1   C8x C    -1.0667  -11.7340
            2   C8x C    -0.3444  -12.1401
            3   C8x C     0.3714  -11.7197
            4   C8x C     0.3628  -10.8927
            5   C8y C    -0.3595  -10.4824
            6   C8x C    -1.0732  -10.9033
            7   C2b C    -0.3694   -9.6578
            8   C2b C     0.3409   -9.2386
            9   C1b C     0.3326   -8.4112
            10  O7a O     1.0429   -7.9878
            11  C7a C     1.0346   -7.1604
            12  C1a C     1.7449   -6.7412
            13  O7a O     0.3114   -6.7559
BOND        13
            1     5   7 1
            2     1   2 1
            3     7   8 2
            4     2   3 2
            5     8   9 1
            6     3   4 1
            7     9  10 1
            8     4   5 2
            9    10  11 1
            10    5   6 1
            11   11  12 1
            12    6   1 2
            13   11  13 2


entry: C12300
name: --- - alpha-Terpinyl acetate - p-Menth-1-en-8-yl acetate
formula: C12H20O2
kcf:
ATOM        14
            1   C1x C     0.7833  -17.2458
            2   C1x C     0.7833  -18.0958
            3   C1y C     1.5245  -18.5208
            4   C1x C     2.2574  -18.0958
            5   C2x C     2.2574  -17.2458
            6   C2y C     1.5245  -16.8208
            7   C1a C     1.5256  -15.9708
            8   C1d C     1.5256  -19.3708
            9   C1a C     0.8116  -19.7842
            10  C1a C     2.2405  -19.7825
            11  O7a O     1.5208  -20.1958
            12  C7a C     2.2329  -20.6124
            13  O7a O     2.2282  -21.4374
            14  C1a C     2.9498  -20.2040
BOND        14
            1     6   7 1
            2     1   2 1
            3     3   8 1
            4     2   3 1
            5     8   9 1
            6     3   4 1
            7     8  10 1
            8     4   5 1
            9     8  11 1
            10    5   6 2
            11   11  12 1
            12    6   1 1
            13   12  13 2
            14   12  14 1


entry: C12301
name: --- - beta-Terpinyl acetate
formula: C12H20O2
kcf:
ATOM        14
            1   C1x C    -0.4583  -25.9125
            2   C1x C    -0.4583  -26.7417
            3   C1y C     0.2620  -27.1542
            4   C1x C     0.9740  -26.7417
            5   C1x C     0.9740  -25.9125
            6   C1z C     0.2620  -25.4958
            7   C1a C    -0.4625  -25.0833
            8   O7a O     0.9708  -25.0792
            9   C7a C     0.9644  -24.2500
            10  C1a C     1.6798  -23.8278
            11  O7a O     0.2467  -23.8390
            12  C2c C     0.2542  -27.9833
            13  C1a C    -0.4667  -28.3958
            14  C2a C     0.9667  -28.4000
BOND        14
            1     6   7 1
            2     1   2 1
            3     6   8 1
            4     2   3 1
            5     8   9 1
            6     3   4 1
            7     9  10 1
            8     4   5 1
            9     9  11 2
            10    5   6 1
            11    3  12 1
            12    6   1 1
            13   12  13 1
            14   12  14 2


entry: C12302
name: --- - gamma-Terpinyl acetate - p-Menth-4-en-1-yl acetate
formula: C12H20O2
kcf:
ATOM        14
            1   C1x C    -0.3125  -34.0000
            2   C1x C    -0.3125  -34.8292
            3   C2y C     0.4079  -35.2417
            4   C1x C     1.1199  -34.8292
            5   C1x C     1.1199  -34.0000
            6   C1z C     0.4079  -33.5833
            7   C1a C    -0.3167  -33.1708
            8   O7a O     1.1167  -33.1667
            9   C7a C     1.1102  -32.3375
            10  C1a C     1.8256  -31.9153
            11  O7a O     0.3925  -31.9265
            12  C2c C     0.4000  -36.0708
            13  C1a C    -0.3208  -36.4833
            14  C1a C     1.1125  -36.4875
BOND        14
            1     6   7 1
            2     1   2 1
            3     6   8 1
            4     2   3 1
            5     8   9 1
            6     3   4 1
            7     9  10 1
            8     4   5 1
            9     9  11 2
            10    5   6 1
            11    3  12 2
            12    6   1 1
            13   12  13 1
            14   12  14 1


entry: C12303
name: --- - Phenethyl acetate - 2-Phenylethyl acetate
formula: C10H12O2
kcf:
ATOM        12
            1   C8y C    14.0500   -1.6583
            2   C1b C    14.7667   -2.0708
            3   C1b C    15.4792   -1.6542
            4   O7a O    16.1958   -2.0667
            5   C7a C    16.9125   -1.6500
            6   C8x C    13.3333   -2.0792
            7   C8x C    14.0454   -0.8288
            8   C8x C    13.3241   -0.4201
            9   C8x C    12.6075   -0.8367
            10  C8x C    12.6121   -1.6663
            11  O7a O    16.9115   -0.8208
            12  C1a C    17.6316   -2.0658
BOND        12
            1     3   4 1
            2     4   5 1
            3     6   1 1
            4     1   7 2
            5     7   8 1
            6     8   9 2
            7     9  10 1
            8    10   6 2
            9     2   3 1
            10    5  11 2
            11    1   2 1
            12    5  12 1


entry: C12304
name: --- - Butyl acetate
formula: C6H12O2
kcf:
ATOM        8
            1   C1a C    13.2750   -9.8417
            2   C1b C    13.9917   -9.4250
            3   C1b C    14.7083   -9.8375
            4   C1b C    15.4250   -9.4208
            5   O7a O    16.1417   -9.8333
            6   C7a C    16.8583   -9.4167
            7   C1a C    17.5750   -9.8292
            8   O7a O    16.8565   -8.5875
BOND        7
            1     4   5 1
            2     2   3 1
            3     5   6 1
            4     1   2 1
            5     6   7 1
            6     3   4 1
            7     6   8 2


entry: C12305
name: --- - Methyl salicylate - Methyl 2-hydroxybenzoate
formula: C8H8O3
kcf:
ATOM        11
            1   C8x C    23.8644  -20.8025
            2   C8x C    25.0757  -21.5020
            3   C8x C    26.2815  -20.8055
            4   C8y C    26.2831  -19.4098
            5   C8y C    25.0791  -18.7104
            6   C8x C    23.8662  -19.4069
            7   C7a C    25.0809  -17.3119
            8   O7a O    26.2891  -16.6067
            9   O7a O    23.8670  -16.6038
            10  O1a O    27.5086  -18.7053
            11  C1a C    27.5135  -17.3061
BOND        11
            1     5   6 2
            2     6   1 1
            3     5   7 1
            4     1   2 2
            5     7   8 1
            6     2   3 1
            7     7   9 2
            8     3   4 2
            9     4   5 1
            10    4  10 1
            11    8  11 1


entry: C12306
name: --- - Allyl cyclohexylpropionate - 2-Propenyl 3-cyclohexylpropanoate
formula: C12H20O2
kcf:
ATOM        14
            1   C1x C    13.8750  -25.7542
            2   C1x C    13.1542  -26.1625
            3   C1x C    13.1495  -26.9915
            4   C1x C    13.8656  -27.4121
            5   C1x C    14.5864  -26.9996
            6   C1y C    14.5911  -26.1707
            7   C1b C    15.3042  -25.7542
            8   C1b C    16.0208  -26.1625
            9   C7a C    16.7333  -25.7500
            10  O7a O    17.4500  -26.1583
            11  C1b C    18.1667  -25.7458
            12  O7a O    16.7292  -24.9208
            13  C2b C    18.8858  -26.1575
            14  C2a C    19.6039  -25.7441
BOND        14
            1     6   7 1
            2     1   2 1
            3     7   8 1
            4     2   3 1
            5     8   9 1
            6     3   4 1
            7     9  10 1
            8     4   5 1
            9    10  11 1
            10    5   6 1
            11    9  12 2
            12    6   1 1
            13   11  13 1
            14   13  14 2


entry: C12307
name: --- - Decanal - 1-Decanal
formula: C10H20O
kcf:
ATOM        11
            1   O4a O    11.7458  -34.5458
            2   C4a C    12.4625  -34.9542
            3   C1b C    13.1750  -34.5417
            4   C1b C    13.8917  -34.9500
            5   C1b C    14.6083  -34.5375
            6   C1b C    15.3250  -34.9458
            7   C1b C    16.0417  -34.5333
            8   C1b C    16.7583  -34.9417
            9   C1b C    17.4750  -34.5292
            10  C1b C    18.1875  -34.9375
            11  C1a C    18.9042  -34.5250
BOND        10
            1     5   6 1
            2     1   2 2
            3     6   7 1
            4     3   4 1
            5     7   8 1
            6     8   9 1
            7     4   5 1
            8     9  10 1
            9     2   3 1
            10   10  11 1


entry: C12308
name: --- - Gibberellin A44 - Gibberellin 44
formula: C20H26O5
kcf:
ATOM        25
            1   C1y C     3.9875  -11.3291
            2   C1z C     5.2210  -10.6117
            3   C1y C     4.6072  -10.2531
            4   C1y C     5.2245  -11.3221
            5   C1x C     5.8383  -10.2566
            6   C1x C     5.8314  -10.9635
            7   C1z C     3.9900  -10.6117
            8   C1x C     4.6072   -9.5428
            9   C6a C     5.8865  -11.7083
            10  C1z C     5.8383   -9.5462
            11  C2y C     6.4486   -9.8945
            12  C1x C     3.3693  -10.2531
            13  C1x C     3.9831   -9.8945
            14  C1x C     5.2210   -9.1911
            15  C1z C     3.3693  -11.6842
            16  O6a O     6.5589  -11.3152
            17  O6a O     5.8831  -12.4842
            18  O1a O     6.4486   -9.1876
            19  C2a C     7.1314   -9.7117
            20  C1x C     2.7555  -10.6117
            21  O7x O     3.3314   -9.5221
            22  C1x C     2.7555  -11.3255
            23  C7x C     2.6750   -9.8958
            24  O7x O     1.8500   -9.8958
            25  C1a C     3.3625  -12.5083
BOND        29
            1     2   4 1
            2     2   5 1
            3     2   6 1 #Up
            4     3   7 1
            5     3   8 1
            6     4   1 1
            7     4   9 1 #Up
            8     5  10 1
            9     6  11 1
            10    7  12 1
            11    7  13 1 #Down
            12    8  14 1
            13    1  15 1
            14    9  16 1
            15    9  17 2
            16   10  18 1 #Down
            17   11  19 2
            18   13  21 1
            19   15  22 1
            20    7   1 1
            21   10  11 1 #Up
            22   10  14 1
            23   20  22 1
            24   21  23 1
            25   23  15 1
            26   23  24 2
            27    2   3 1
            28   15  25 1 #Up
            29   20  12 1


entry: C12309
name: --- - Esmeraldin A
formula: C30H21N4O5R
comment: Mixture of long chain fatty acid esters of Esmeraldic acid [CPD:C12116]; R= various fatty acyl
kcf:
ATOM        40
            1   C8x C     8.4500   -2.5166
            2   C8x C     9.8866   -2.5166
            3   C8x C     9.1704   -2.1041
            4   C8y C     8.4500   -3.3458
            5   N1x N     7.7305   -3.7640
            6   C8y C     8.4517   -5.0071
            7   C8y C     7.7354   -4.5942
            8   C8y C     7.0217   -5.0044
            9   C8x C     7.0202   -5.8318
            10  C8x C     7.7323   -6.2490
            11  C8x C     8.4501   -5.8345
            12  C8y C     9.8866   -3.3458
            13  C8y C     9.1683   -3.7590
            14  N1y N     9.1655   -4.5860
            15  C1y C    10.6019   -3.7639
            16  C8y C    10.5991   -4.5909
            17  C8y C     9.8838   -4.9960
            18  C8x C     9.8792   -5.8186
            19  C8y C    10.5897   -6.2361
            20  C8y C    11.3097   -5.0041
            21  C8y C    11.3041   -5.8248
            22  N5x N    12.0126   -6.2421
            23  N5x N    12.0238   -4.6007
            24  C8y C    12.7281   -5.0138
            25  C8y C    12.7207   -5.8332
            26  C8x C    13.4271   -6.2514
            27  C8x C    14.1410   -5.8460
            28  C8x C    14.1484   -5.0266
            29  C8y C    13.4419   -4.6126
            30  C1a C    11.3220   -3.3497
            31  C1c C    13.4494   -3.7836
            32  O2a O    14.1717   -3.3733
            33  C1a C    12.7346   -3.3604
            34  C6a C    10.5860   -7.0652
            35  O6a O     9.8656   -7.4745
            36  O6a O    11.3029   -7.4809
            37  C6a C     6.3038   -4.5906
            38  O6a O     6.3054   -3.7615
            39  O6a O     5.5844   -5.0017
            40  R   R    14.1791   -2.5442
BOND        46
            1    16  17 2
            2    17  18 1
            3    18  19 2
            4    19  21 1
            5    20  16 1
            6    13   4 2
            7     6   7 2
            8     7   8 1
            9     8   9 2
            10   20  21 1
            11   21  22 2
            12   22  25 1
            13   24  23 1
            14   23  20 2
            15    9  10 1
            16   10  11 2
            17   11   6 1
            18    4   5 1
            19    5   7 1
            20    6  14 1
            21   24  25 2
            22   25  26 1
            23   26  27 2
            24   27  28 1
            25   28  29 2
            26   29  24 1
            27   12   2 2
            28   15  30 1
            29   12  13 1
            30   29  31 1
            31   13  14 1
            32   31  32 1
            33   17  14 1
            34   31  33 1
            35   16  15 1
            36   19  34 1
            37   15  12 1
            38   34  35 2
            39    2   3 1
            40   34  36 1
            41    3   1 2
            42    8  37 1
            43   37  38 1
            44    1   4 1
            45   37  39 2
            46   32  40 1


entry: C12310
name: --- - Esmeraldin B
formula: C38H28N4O7
kcf:
ATOM        49
            1   C8x C    15.7625  -13.2708
            2   C8x C    17.1991  -13.2708
            3   C8x C    16.4829  -12.8541
            4   C8y C    15.7625  -14.1000
            5   N1x N    15.0430  -14.5140
            6   C8y C    15.7642  -15.7613
            7   C8y C    15.0479  -15.3442
            8   C8y C    14.3300  -15.7586
            9   C8x C    14.3285  -16.5860
            10  C8x C    15.0448  -16.9990
            11  C8x C    15.7626  -16.5887
            12  C8y C    17.1991  -14.1000
            13  C8y C    16.4808  -14.5090
            14  N1y N    16.4780  -15.3360
            15  C1y C    17.9144  -14.5139
            16  C8y C    17.9116  -15.3409
            17  C8y C    17.1963  -15.7502
            18  C8x C    17.1917  -16.5728
            19  C8y C    17.9022  -16.9861
            20  C8y C    18.6180  -15.7583
            21  C8y C    18.6124  -16.5790
            22  N5x N    19.3209  -16.9921
            23  N5x N    19.3321  -15.3507
            24  C8y C    20.0406  -15.7680
            25  C8y C    20.0332  -16.5874
            26  C8x C    20.7396  -17.0014
            27  C8x C    21.4535  -16.6002
            28  C8x C    21.4609  -15.7808
            29  C8y C    20.7544  -15.3626
            30  C1a C    18.6303  -14.1039
            31  C1c C    20.7619  -14.5336
            32  O7a O    21.4842  -14.1275
            33  C1a C    20.0471  -14.1146
            34  C6a C    17.8985  -17.8152
            35  O6a O    17.1781  -18.2287
            36  O6a O    18.6112  -18.2351
            37  C6a C    13.6121  -15.3406
            38  O6a O    13.6137  -14.5115
            39  O6a O    12.8928  -15.7559
            40  C7a C    21.4916  -13.2983
            41  C8y C    22.2138  -12.8881
            42  O7a O    20.7766  -12.8753
            43  C8y C    22.9275  -13.3120
            44  C8x C    23.6498  -12.9018
            45  C8x C    23.6571  -12.0726
            46  C8x C    22.9422  -11.6538
            47  C8y C    22.2199  -12.0599
            48  O1a O    21.5047  -11.6416
            49  C1a C    22.9194  -14.1412
BOND        56
            1    20  21 1
            2    21  22 2
            3    22  25 1
            4    24  23 1
            5    23  20 2
            6     9  10 1
            7    10  11 2
            8    11   6 1
            9     4   5 1
            10    5   7 1
            11    6  14 1
            12   24  25 2
            13   25  26 1
            14   26  27 2
            15   27  28 1
            16   28  29 2
            17   29  24 1
            18   12   2 2
            19   15  30 1
            20   12  13 1
            21   29  31 1
            22   13  14 1
            23   31  32 1
            24   17  14 1
            25   31  33 1
            26   16  15 1
            27   19  34 1
            28   15  12 1
            29   34  35 2
            30    2   3 1
            31   34  36 1
            32    3   1 2
            33    8  37 1
            34   37  38 1
            35    1   4 1
            36   37  39 2
            37   32  40 1
            38   16  17 2
            39   40  41 1
            40   17  18 1
            41   40  42 2
            42   18  19 2
            43   19  21 1
            44   20  16 1
            45   13   4 2
            46    6   7 2
            47   41  43 2
            48   43  44 1
            49   44  45 2
            50   45  46 1
            51   46  47 2
            52   47  41 1
            53    7   8 1
            54   47  48 1
            55    8   9 2
            56   43  49 1


entry: C12311
name: --- - Saphenamycin
formula: C23H18N2O5
kcf:
ATOM        30
            1   C8x C    15.7700  -14.5076
            2   C8x C    15.0546  -14.9169
            3   C8x C    15.0500  -15.7394
            4   C8y C    15.7606  -16.1527
            5   C8y C    16.4805  -14.9250
            6   C8y C    16.4749  -15.7456
            7   N5x N    17.1834  -16.1587
            8   N5x N    17.1946  -14.5174
            9   C8y C    17.9031  -14.9347
            10  C8y C    17.8957  -15.7540
            11  C8x C    18.5980  -16.1680
            12  C8x C    19.3118  -15.7668
            13  C8x C    19.3192  -14.9475
            14  C8y C    18.6128  -14.5293
            15  C1c C    18.6203  -13.7002
            16  O7a O    19.3425  -13.2941
            17  C1a C    17.9096  -13.2812
            18  C6a C    15.7569  -16.9819
            19  O6a O    15.0364  -17.3954
            20  O6a O    16.4737  -17.4018
            21  C7a C    19.3499  -12.4650
            22  C8y C    20.0722  -12.0547
            23  O7a O    18.6350  -12.0420
            24  C8y C    20.7858  -12.4787
            25  C8x C    21.5081  -12.0684
            26  C8x C    21.5155  -11.2393
            27  C8x C    20.8005  -10.8204
            28  C8y C    20.0783  -11.2266
            29  O1a O    19.3630  -10.8082
            30  C1a C    20.7777  -13.3078
BOND        33
            1     8   5 2
            2     9  10 2
            3    10  11 1
            4    11  12 2
            5    12  13 1
            6    13  14 2
            7    14   9 1
            8    14  15 1
            9    15  16 1
            10   15  17 1
            11    4  18 1
            12   18  19 2
            13   18  20 1
            14   16  21 1
            15    1   2 2
            16   21  22 1
            17    2   3 1
            18   21  23 2
            19    3   4 2
            20    4   6 1
            21    5   1 1
            22    5   6 1
            23    6   7 2
            24   22  24 2
            25   24  25 1
            26   25  26 2
            27   26  27 1
            28   27  28 2
            29   28  22 1
            30    7  10 1
            31   28  29 1
            32    9   8 1
            33   24  30 1


entry: C12312
name: --- - Indolin-2-one
formula: C8H7NO
kcf:
ATOM        10
            1   C8y C    23.7066  -18.4026
            2   C8y C    23.7066  -19.8012
            3   N1x N    25.0367  -20.2334
            4   C5x C    25.8588  -19.1019
            5   C1x C    25.0367  -17.9705
            6   C8x C    22.4954  -17.7033
            7   C8x C    21.2841  -18.4026
            8   C8x C    21.2841  -19.8012
            9   C8x C    22.4954  -20.5005
            10  O5x O    27.2729  -19.1019
BOND        11
            1     1   2 2
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     1   5 1
            6     1   6 1
            7     6   7 2
            8     7   8 1
            9     8   9 2
            10    2   9 1
            11    4  10 2


entry: C12313
name: --- - cis-Cyclohexane-1,2-diol
formula: C6H12O2
kcf:
ATOM        8
            1   C1x C     3.9791  -12.1792
            2   C1x C     3.9791  -13.0083
            3   C1x C     4.6995  -13.4250
            4   C1x C     5.4115  -13.0083
            5   C1y C     5.4115  -12.1792
            6   C1y C     4.6995  -11.7667
            7   O1a O     4.7005  -10.9375
            8   O1a O     6.1304  -11.7672
BOND        8
            1     2   3 1
            2     3   4 1
            3     4   5 1
            4     5   6 1
            5     6   1 1
            6     6   7 1 #Up
            7     1   2 1
            8     5   8 1 #Up


entry: C12314
name: --- - 1-Oxa-2-oxo-3-hydroxycycloheptane
formula: C6H10O3
kcf:
ATOM        9
            1   O7x O     1.6275   -5.2818
            2   C7x C     2.3762   -4.9312
            3   C1y C     3.1218   -5.3016
            4   C1x C     1.4347   -6.0901
            5   C1x C     3.3001   -6.1099
            6   C1x C     1.9436   -6.7454
            7   C1x C     2.7737   -6.7512
            8   O7x O     2.3858   -4.1021
            9   O1a O     3.7709   -4.7882
BOND        9
            1     3   5 1
            2     2   3 1
            3     4   6 1
            4     1   2 1
            5     5   7 1
            6     6   7 1
            7     1   4 1
            8     2   8 2
            9     3   9 1


entry: C12316
name: --- - cis-Dihydroquercetin
formula: C15H12O7
kcf:
ATOM        22
            1   C8y C    -1.9785  -14.0658
            2   C8y C    -1.9785  -13.2417
            3   C5x C    -1.2647  -14.4796
            4   C8y C    -2.6957  -14.4796
            5   O2x O    -1.2647  -12.8279
            6   C8x C    -2.6957  -12.8279
            7   C1y C    -0.5509  -14.0658
            8   O5x O    -1.2647  -15.3038
            9   C8x C    -3.4060  -14.0658
            10  O1a O    -2.6957  -15.3038
            11  C1y C    -0.5509  -13.2417
            12  C8y C    -3.4060  -13.2417
            13  O1a O     0.1664  -14.4796
            14  C8y C     0.1664  -12.8279
            15  O1a O    -4.1233  -12.8279
            16  C8x C     0.1629  -12.0038
            17  C8x C     0.8767  -13.2417
            18  C8y C     0.8767  -11.5934
            19  C8x C     1.5940  -12.8314
            20  C8y C     1.5940  -12.0038
            21  O1a O     0.8767  -10.7693
            22  O1a O     2.3078  -11.5934
BOND        24
            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     4  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1 #Up
            13   11  14 1 #Up
            14   12  15 1
            15   14  16 1
            16   14  17 2
            17   16  18 2
            18   17  19 1
            19   18  20 1
            20   18  21 1
            21   20  22 1
            22    7  11 1
            23    9  12 1
            24   19  20 2


entry: C12317
name: --- - D-Allothreonine - D-allo-Threonine
formula: C4H9NO3
kcf:
ATOM        8
            1   O6a O    22.5407  -18.2704
            2   C6a C    23.7531  -17.5704
            3   C1c C    24.9657  -18.2704
            4   C1c C    26.1781  -17.5704
            5   C1a C    27.3906  -18.2704
            6   O6a O    23.7531  -16.1705
            7   O1a O    26.1781  -16.1703
            8   N1a N    24.9657  -19.6698
BOND        7
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     2   6 2
            6     4   7 1 #Down
            7     3   8 1 #Up


entry: C12318
name: --- - dTDP-3-amino-2,3,6-trideoxy-D-threo-hexopyranos-4-ulose
formula: C16H25N3O13P2
kcf:
ATOM        34
            1   N4y N    21.7721  -17.1177
            2   C8y C    21.0686  -16.7004
            3   C8x C    22.4859  -16.7004
            4   N4x N    21.0686  -15.8797
            5   O5x O    20.3652  -17.1039
            6   C8y C    22.4859  -15.8797
            7   C8y C    21.7721  -15.4694
            8   C1a C    23.1824  -15.4694
            9   O5x O    21.7721  -14.6625
            10  C1y C    21.4333  -18.0583
            11  O2x O    20.7897  -17.5886
            12  C1x C    21.1897  -18.8755
            13  C1y C    20.1096  -18.0859
            14  C1y C    20.3579  -18.8755
            15  C1b C    19.3192  -17.8265
            16  O1a O    19.8682  -19.5418
            17  O2b O    18.7013  -18.3824
            18  P1b P    17.8730  -18.3824
            19  O2c O    17.0446  -18.3824
            20  O1c O    17.8695  -19.2108
            21  O3b O    17.8695  -17.5541
            22  P1b P    16.2129  -18.3824
            23  O2b O    15.3846  -18.3824
            24  O1c O    16.2095  -19.2108
            25  O3b O    16.2095  -17.5541
            26  C1y C    14.6804  -18.7859
            27  C1x C    14.6735  -19.6039
            28  O2x O    13.9763  -18.3790
            29  C1y C    13.9625  -20.0114
            30  C1y C    13.2694  -18.7755
            31  C5x C    13.2625  -19.5935
            32  N1a N    13.9556  -20.8398
            33  C1a C    12.5686  -18.3721
            34  O5x O    12.5411  -20.0011
BOND        36
            1     2   4 1
            2     2   5 2
            3     3   6 2
            4     4   7 1
            5     6   8 1
            6     7   9 2
            7     6   7 1
            8    10   1 1 #Up
            9     1   2 1
            10    1   3 1
            11   10  11 1
            12   10  12 1
            13   11  13 1
            14   12  14 1
            15   13  15 1 #Up
            16   14  16 1 #Down
            17   15  17 1
            18   17  18 1
            19   18  19 1
            20   18  20 1
            21   18  21 2
            22   19  22 1
            23   22  23 1
            24   22  24 1
            25   22  25 2
            26   26  23 1 #Either
            27   26  27 1
            28   26  28 1
            29   27  29 1
            30   28  30 1
            31   29  31 1
            32   29  32 1 #Up
            33   30  33 1 #Up
            34   31  34 2
            35   13  14 1
            36   30  31 1


entry: C12319
name: --- - dTDP-3-amino-2,3,6-trideoxy-C-methyl-D-erythro-hexopyranos-4-ulose
formula: C17H27N3O13P2
kcf:
ATOM        35
            1   N4y N    20.9263  -20.1969
            2   C8y C    20.2228  -19.7796
            3   C8x C    21.6401  -19.7796
            4   N4x N    20.2228  -18.9589
            5   O5x O    19.5194  -20.1831
            6   C8y C    21.6401  -18.9589
            7   C8y C    20.9263  -18.5486
            8   C1a C    22.3366  -18.5486
            9   O5x O    20.9263  -17.7417
            10  C1y C    20.5875  -21.1375
            11  O2x O    19.9438  -20.6678
            12  C1x C    20.3438  -21.9547
            13  C1y C    19.2638  -21.1651
            14  C1y C    19.5121  -21.9547
            15  C1b C    18.4734  -20.9057
            16  O1a O    19.0224  -22.6209
            17  O2b O    17.8554  -21.4616
            18  P1b P    17.0272  -21.4616
            19  O2c O    16.1988  -21.4616
            20  O1c O    17.0237  -22.2899
            21  O3b O    17.0237  -20.6333
            22  P1b P    15.3670  -21.4616
            23  O2b O    14.5388  -21.4616
            24  O1c O    15.3636  -22.2899
            25  O3b O    15.3636  -20.6333
            26  C1y C    13.8346  -21.8651
            27  C1x C    13.8277  -22.6830
            28  O2x O    13.1304  -21.4582
            29  C1z C    13.1166  -23.0906
            30  C1y C    12.4235  -21.8547
            31  C5x C    12.4166  -22.6726
            32  N1a N    13.7931  -23.7690
            33  C1a C    11.7228  -21.4513
            34  O5x O    11.6953  -23.0803
            35  C1a C    12.7500  -23.7250
BOND        37
            1     2   5 2
            2     3   6 2
            3     4   7 1
            4     6   8 1
            5     7   9 2
            6     6   7 1
            7    10   1 1 #Up
            8     1   2 1
            9     1   3 1
            10   10  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1 #Up
            15   14  16 1 #Down
            16   15  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Either
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   29  32 1 #Down
            32   30  33 1 #Up
            33   31  34 2
            34   13  14 1
            35   30  31 1
            36    2   4 1
            37   29  35 1 #Up


entry: C12320
name: --- - dTDP-L-4-oxovancosamine
formula: C17H27N3O13P2
kcf:
ATOM        35
            1   N4y N    21.6471  -29.5677
            2   C8y C    20.9436  -29.1504
            3   C8x C    22.3609  -29.1504
            4   N4x N    20.9436  -28.3297
            5   O5x O    20.2402  -29.5539
            6   C8y C    22.3609  -28.3297
            7   C8y C    21.6471  -27.9194
            8   C1a C    23.0574  -27.9194
            9   O5x O    21.6471  -27.1125
            10  C1y C    21.3083  -30.5083
            11  O2x O    20.6647  -30.0386
            12  C1x C    21.0647  -31.3255
            13  C1y C    19.9846  -30.5359
            14  C1y C    20.2329  -31.3255
            15  C1b C    19.1942  -30.2765
            16  O1a O    19.7432  -31.9918
            17  O2b O    18.5763  -30.8324
            18  P1b P    17.7480  -30.8324
            19  O2c O    16.9196  -30.8324
            20  O1c O    17.7445  -31.6608
            21  O3b O    17.7445  -30.0041
            22  P1b P    16.0879  -30.8324
            23  O2b O    15.2596  -30.8324
            24  O1c O    16.0845  -31.6608
            25  O3b O    16.0845  -30.0041
            26  C1y C    14.5554  -31.2359
            27  C1x C    14.5485  -32.0539
            28  O2x O    13.8513  -30.8290
            29  C1z C    13.8375  -32.4614
            30  C1y C    13.1444  -31.2255
            31  C5x C    13.1375  -32.0435
            32  N1a N    14.5139  -33.1398
            33  C1a C    12.4436  -30.8221
            34  O5x O    12.4161  -32.4511
            35  C1a C    13.4708  -33.0958
BOND        37
            1     2   5 2
            2     3   6 2
            3     4   7 1
            4     6   8 1
            5     7   9 2
            6     6   7 1
            7    10   1 1 #Up
            8     1   2 1
            9     1   3 1
            10   10  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1 #Up
            15   14  16 1 #Down
            16   15  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Either
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   29  32 1 #Down
            32   30  33 1 #Down
            33   31  34 2
            34   13  14 1
            35   30  31 1
            36    2   4 1
            37   29  35 1 #Up


entry: C12321
name: --- - dTDP-L-epivancosamine
formula: C17H29N3O13P2
kcf:
ATOM        35
            1   N4y N    21.3138  -31.6302
            2   C8y C    20.6103  -31.2129
            3   C8x C    22.0276  -31.2129
            4   N4x N    20.6103  -30.3922
            5   O5x O    19.9069  -31.6164
            6   C8y C    22.0276  -30.3922
            7   C8y C    21.3138  -29.9819
            8   C1a C    22.7241  -29.9819
            9   O5x O    21.3138  -29.1750
            10  C1y C    20.9750  -32.5708
            11  O2x O    20.3313  -32.1011
            12  C1x C    20.7313  -33.3880
            13  C1y C    19.6513  -32.5984
            14  C1y C    19.8996  -33.3880
            15  C1b C    18.8609  -32.3390
            16  O1a O    19.4099  -34.0543
            17  O2b O    18.2429  -32.8949
            18  P1b P    17.4147  -32.8949
            19  O2c O    16.5863  -32.8949
            20  O1c O    17.4112  -33.7233
            21  O3b O    17.4112  -32.0666
            22  P1b P    15.7545  -32.8949
            23  O2b O    14.9263  -32.8949
            24  O1c O    15.7511  -33.7233
            25  O3b O    15.7511  -32.0666
            26  C1y C    14.2221  -33.2984
            27  C1x C    14.2152  -34.1164
            28  O2x O    13.5179  -32.8915
            29  C1z C    13.5041  -34.5239
            30  C1y C    12.8110  -33.2880
            31  C1y C    12.8041  -34.1060
            32  N1a N    14.1806  -35.2023
            33  C1a C    12.1103  -32.8846
            34  O1a O    12.0828  -34.5136
            35  C1a C    13.1375  -35.1583
BOND        37
            1     2   5 2
            2     3   6 2
            3     4   7 1
            4     6   8 1
            5     7   9 2
            6     6   7 1
            7    10   1 1 #Up
            8     1   2 1
            9     1   3 1
            10   10  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1 #Up
            15   14  16 1 #Down
            16   15  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Either
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   29  32 1 #Down
            32   30  33 1 #Down
            33   31  34 1 #Up
            34   13  14 1
            35   30  31 1
            36    2   4 1
            37   29  35 1 #Up


entry: C12322
name: --- - dTDP-L-vancosamine
formula: C17H29N3O13P2
kcf:
ATOM        35
            1   N4y N    20.9846  -11.2427
            2   C8y C    20.2811  -10.8254
            3   C8x C    21.6984  -10.8254
            4   N4x N    20.2811  -10.0047
            5   O5x O    19.5777  -11.2289
            6   C8y C    21.6984  -10.0047
            7   C8y C    20.9846   -9.5944
            8   C1a C    22.3949   -9.5944
            9   O5x O    20.9846   -8.7875
            10  C1y C    20.6458  -12.1833
            11  O2x O    20.0022  -11.7136
            12  C1x C    20.4022  -13.0005
            13  C1y C    19.3221  -12.2109
            14  C1y C    19.5704  -13.0005
            15  C1b C    18.5317  -11.9515
            16  O1a O    19.0807  -13.6668
            17  O2b O    17.9138  -12.5074
            18  P1b P    17.0855  -12.5074
            19  O2c O    16.2571  -12.5074
            20  O1c O    17.0820  -13.3358
            21  O3b O    17.0820  -11.6791
            22  P1b P    15.4254  -12.5074
            23  O2b O    14.5971  -12.5074
            24  O1c O    15.4220  -13.3358
            25  O3b O    15.4220  -11.6791
            26  C1y C    13.8929  -12.9109
            27  C1x C    13.8860  -13.7289
            28  O2x O    13.1888  -12.5040
            29  C1z C    13.1750  -14.1364
            30  C1y C    12.4819  -12.9005
            31  C1y C    12.4750  -13.7185
            32  N1a N    13.8514  -14.8148
            33  C1a C    11.7811  -12.4971
            34  O1a O    11.7536  -14.1261
            35  C1a C    12.8083  -14.7708
BOND        37
            1     2   5 2
            2     3   6 2
            3     4   7 1
            4     6   8 1
            5     7   9 2
            6     6   7 1
            7    10   1 1 #Up
            8     1   2 1
            9     1   3 1
            10   10  11 1
            11   10  12 1
            12   11  13 1
            13   12  14 1
            14   13  15 1 #Up
            15   14  16 1 #Down
            16   15  17 1
            17   17  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21   19  22 1
            22   22  23 1
            23   22  24 1
            24   22  25 2
            25   26  23 1 #Either
            26   26  27 1
            27   26  28 1
            28   27  29 1
            29   28  30 1
            30   29  31 1
            31   29  32 1 #Down
            32   30  33 1 #Down
            33   31  34 1 #Down
            34   13  14 1
            35   30  31 1
            36    2   4 1
            37   29  35 1 #Up


entry: C12323
name: --- - L-4-Hydroxyphenylglycine
formula: C8H9NO3
kcf:
ATOM        12
            1   C8x C    22.6602  -17.0337
            2   C8x C    23.8690  -17.7414
            3   C8y C    25.0854  -17.0433
            4   C8x C    25.0918  -15.6533
            5   C8x C    23.8829  -14.9454
            6   C8y C    22.6677  -15.6277
            7   O1a O    21.4598  -14.9185
            8   C1c C    26.2950  -17.7496
            9   C6a C    27.5115  -17.0621
            10  N1a N    26.2908  -19.1530
            11  O6a O    28.7212  -17.7684
            12  O6a O    27.5158  -15.6588
BOND        12
            1     6   1 1
            2     6   7 1
            3     1   2 2
            4     3   8 1
            5     2   3 1
            6     8   9 1
            7     3   4 2
            8     8  10 1 #Up
            9     4   5 1
            10    9  11 1
            11    5   6 2
            12    9  12 2


entry: C12324
name: --- - 3,5-Dihydroxyphenylacetyl-CoA
formula: C29H42N7O19P3S
kcf:
ATOM        59
            1   N4y N     8.1556  -10.0203
            2   C1y C     7.8790  -11.8046
            3   C8y C     6.8348  -10.0203
            4   C8x C     8.1659   -9.2491
            5   O2x O     7.2458  -11.3480
            6   C1y C     7.6473  -12.5164
            7   C8y C     6.8348   -9.2491
            8   N5x N     6.1637  -10.4148
            9   N5x N     7.4983   -8.8677
            10  C1y C     6.6272  -11.7943
            11  C1y C     6.8693  -12.5164
            12  O1a O     8.0928  -13.1316
            13  C8y C     6.1637   -8.8775
            14  C8x C     5.5036  -10.0203
            15  C1b C     5.9154  -11.5694
            16  O2b O     6.4823  -13.0626
            17  N5x N     5.5036   -9.2491
            18  N1a N     6.1602   -8.1083
            19  O2b O     4.8746  -12.0605
            20  P1b P     5.6698  -13.0557
            21  P1b P     3.6572  -12.0742
            22  O1c O     5.7285  -12.3371
            23  O1c O     4.9263  -13.0764
            24  O3b O     5.6664  -13.8234
            25  O2c O     3.6572  -13.6814
            26  O1c O     3.6469  -11.3273
            27  O3b O     2.8936  -12.0605
            28  P1b P     3.6607  -15.2374
            29  O2b O     4.5076  -15.2374
            30  O1c O     3.6469  -16.1361
            31  O3b O     2.9557  -15.2408
            32  C1b C     5.1133  -14.8435
            33  C1d C     5.7733  -15.2236
            34  C1c C     6.4298  -14.8435
            35  C1a C     5.7595  -15.8181
            36  C1a C     5.5928  -14.5491
            37  C5a C     7.0906  -15.2236
            38  O1a O     6.4298  -14.0828
            39  N1b N     7.7508  -14.8435
            40  O5a O     7.0906  -15.9844
            41  C1b C     8.4115  -15.2236
            42  C1b C     9.0681  -14.8435
            43  C5a C     9.7281  -15.2236
            44  N1b N    10.3889  -14.8435
            45  O5a O     9.7281  -15.9844
            46  C1b C    11.0456  -15.2236
            47  C1b C    11.7098  -14.8435
            48  S2a S    12.3664  -15.2236
            49  C5a C    13.0264  -14.8435
            50  O5a O    13.0264  -14.0793
            51  C1b C    13.6904  -15.2240
            52  C8y C    14.3504  -14.8438
            53  C8x C    15.0123  -15.2235
            54  C8y C    15.6723  -14.8433
            55  C8x C    15.6724  -14.0785
            56  C8y C    15.0126  -13.6938
            57  C8x C    14.3485  -14.0782
            58  O1a O    15.0128  -12.9331
            59  O1a O    16.3321  -15.2238
BOND        62
            1     5  10 1
            2     6  11 1
            3     6  12 1 #Down
            4     7  13 1
            5     8  14 2
            6    10  15 1 #Up
            7    11  16 1 #Down
            8    13  17 2
            9    13  18 1
            10   15  19 1
            11   16  20 1
            12   19  21 1
            13   20  22 1
            14   20  23 1
            15   20  24 2
            16   21  25 1
            17   21  26 1
            18   21  27 2
            19   25  28 1
            20   28  29 1
            21   28  30 1
            22   28  31 2
            23   29  32 1
            24   32  33 1
            25   33  34 1
            26   33  35 1
            27   33  36 1
            28   34  37 1
            29   34  38 1
            30   37  39 1
            31   37  40 2
            32   39  41 1
            33   41  42 1
            34   42  43 1
            35   43  44 1
            36   43  45 2
            37   44  46 1
            38   46  47 1
            39   47  48 1
            40   48  49 1
            41   49  50 2
            42    7   9 1
            43   10  11 1
            44   14  17 1
            45   49  51 1
            46    2   1 1 #Up
            47   51  52 1
            48    1   3 1
            49    1   4 1
            50    2   5 1
            51    2   6 1
            52    3   7 2
            53   52  53 2
            54   53  54 1
            55   54  55 2
            56   55  56 1
            57   56  57 2
            58   57  52 1
            59    3   8 1
            60   56  58 1
            61    4   9 2
            62   54  59 1


entry: C12325
name: --- - 3,5-Dihydroxyphenylglyoxylate
formula: C8H6O5
kcf:
ATOM        13
            1   C8y C     7.4468  -10.0917
            2   C8x C     6.7307  -10.5096
            3   C8y C     6.0113  -10.0952
            4   C8x C     6.0088   -9.2724
            5   C8y C     6.7249   -8.8545
            6   C8x C     7.4436   -9.2595
            7   C5a C     5.2946  -10.5123
            8   C6a C     4.5751  -10.1043
            9   O5a O     5.2958  -11.3430
            10  O6a O     3.8585  -10.5213
            11  O6a O     4.5739   -9.2736
            12  O1a O     8.1629  -10.5012
            13  O1a O     6.7187   -8.0296
BOND        13
            1     3   7 1
            2     1   2 2
            3     7   8 1
            4     2   3 1
            5     7   9 2
            6     3   4 2
            7     8  10 1
            8     4   5 1
            9     8  11 2
            10    5   6 2
            11    1  12 1
            12    6   1 1
            13    5  13 1


entry: C12326
name: --- - (R,S)-Scoulerine - Scoulerine
formula: C19H21NO4
kcf:
ATOM        24
            1   C1y C    16.3279  -18.6138
            2   C8y C    15.6107  -19.0241
            3   N1y N    17.0486  -19.0172
            4   C1x C    16.3210  -17.7897
            5   C8y C    15.6141  -19.8517
            6   C8x C    14.9003  -18.6103
            7   C1x C    17.7589  -18.6000
            8   C1x C    17.0520  -19.8483
            9   C8y C    17.0348  -17.3690
            10  C1x C    16.3348  -20.2655
            11  C8x C    14.9003  -20.2690
            12  C8y C    14.1796  -19.0241
            13  C8y C    17.7520  -17.7759
            14  C8x C    17.0279  -16.5448
            15  C8y C    14.1796  -19.8517
            16  O1a O    13.4658  -18.6103
            17  C8y C    18.4624  -17.3552
            18  C8x C    17.7348  -16.1310
            19  O2a O    13.4658  -20.2690
            20  C8y C    18.4520  -16.5310
            21  O1a O    19.1796  -17.7621
            22  C1a C    12.7451  -19.8552
            23  O2a O    19.1624  -16.1138
            24  C1a C    19.8865  -16.5172
BOND        27
            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     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   13  17 1
            17   14  18 2
            18   15  19 1
            19   17  20 2
            20   17  21 1
            21   19  22 1
            22   20  23 1
            23   23  24 1
            24    8  10 1
            25    9  13 2
            26   12  15 2
            27   18  20 1


entry: C12327
name: --- - Laudanosoline - (R,S)-Laudanosoline
formula: C17H19NO4
kcf:
ATOM        22
            1   C1y C    16.3195  -18.1971
            2   C8y C    15.6023  -18.6074
            3   N1y N    17.0402  -18.6005
            4   C1b C    16.3126  -17.3730
            5   C8y C    15.6057  -19.4350
            6   C8x C    14.8919  -18.1936
            7   C1x C    17.0436  -19.4316
            8   C8y C    17.0264  -16.9523
            9   C1x C    16.3264  -19.8488
            10  C8x C    14.8919  -19.8523
            11  C8y C    14.1712  -18.6074
            12  C8x C    17.7436  -17.3592
            13  C8x C    17.0195  -16.1281
            14  C8y C    14.1712  -19.4350
            15  O1a O    13.4574  -18.1936
            16  C8y C    18.4540  -16.9385
            17  C8x C    17.7264  -15.7143
            18  O1a O    13.4574  -19.8523
            19  C8y C    18.4436  -16.1143
            20  O1a O    19.1712  -17.3454
            21  O1a O    19.1540  -15.6971
            22  C1a C    17.7511  -18.1818
BOND        24
            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     5   9 1
            9     5  10 2
            10    6  11 1
            11    8  13 1
            12   10  14 1
            13   11  15 1
            14   12  16 1
            15   13  17 2
            16   14  18 1
            17   16  19 2
            18   16  20 1
            19   19  21 1
            20    7   9 1
            21    8  12 2
            22   11  14 2
            23   17  19 1
            24    3  22 1


entry: C12328
name: --- - Reticuline - (R,S)-Reticuline
formula: C19H23NO4
kcf:
ATOM        24
            1   C1y C    16.3279  -18.1971
            2   C8y C    15.6107  -18.6074
            3   N1y N    17.0486  -18.6005
            4   C1b C    16.3210  -17.3730
            5   C8y C    15.6141  -19.4350
            6   C8x C    14.9003  -18.1936
            7   C1x C    17.0520  -19.4316
            8   C8y C    17.0348  -16.9523
            9   C1x C    16.3348  -19.8488
            10  C8x C    14.9003  -19.8523
            11  C8y C    14.1796  -18.6074
            12  C8x C    17.7520  -17.3592
            13  C8x C    17.0279  -16.1281
            14  C8y C    14.1796  -19.4350
            15  O1a O    13.4658  -18.1936
            16  C8y C    18.4624  -16.9385
            17  C8x C    17.7348  -15.7143
            18  O2a O    13.4658  -19.8523
            19  C8y C    18.4520  -16.1143
            20  O1a O    19.1796  -17.3454
            21  O2a O    19.1624  -15.6971
            22  C1a C    19.8799  -16.1043
            23  C1a C    17.7594  -18.1818
            24  C1a C    12.7491  -19.4437
BOND        26
            1     1   4 1
            2     2   5 1
            3     2   6 2
            4     3   7 1
            5     4   8 1
            6     5   9 1
            7     5  10 2
            8     6  11 1
            9     8  13 1
            10   10  14 1
            11   11  15 1
            12   12  16 1
            13   13  17 2
            14   14  18 1
            15   16  19 2
            16   16  20 1
            17   19  21 1
            18    7   9 1
            19    8  12 2
            20   11  14 2
            21   17  19 1
            22   21  22 1
            23    1   2 1
            24    3  23 1
            25    1   3 1
            26   18  24 1


entry: C12329
name: --- - (R,S)-Norreticuline - Norreticuline
formula: C18H21NO4
kcf:
ATOM        23
            1   C1y C    17.6779  -18.2013
            2   C8y C    16.9607  -18.6116
            3   N1x N    18.3986  -18.6047
            4   C1b C    17.6710  -17.3772
            5   C8y C    16.9641  -19.4392
            6   C8x C    16.2503  -18.1978
            7   C1x C    18.4020  -19.4358
            8   C8y C    18.3848  -16.9565
            9   C1x C    17.6848  -19.8530
            10  C8x C    16.2503  -19.8565
            11  C8y C    15.5296  -18.6116
            12  C8x C    19.1020  -17.3634
            13  C8x C    18.3779  -16.1323
            14  C8y C    15.5296  -19.4392
            15  O1a O    14.8158  -18.1978
            16  C8y C    19.8124  -16.9427
            17  C8x C    19.0848  -15.7185
            18  O2a O    14.8158  -19.8565
            19  C8y C    19.8020  -16.1185
            20  O1a O    20.5296  -17.3496
            21  O2a O    20.5124  -15.7013
            22  C1a C    21.2299  -16.1085
            23  C1a C    14.0991  -19.4479
BOND        25
            1     1   3 1
            2     1   4 1
            3     2   5 1
            4     2   6 2
            5     3   7 1
            6     4   8 1
            7     5   9 1
            8     5  10 2
            9     6  11 1
            10    8  13 1
            11   10  14 1
            12   11  15 1
            13   12  16 1
            14   13  17 2
            15   14  18 1
            16   16  19 2
            17   16  20 1
            18   19  21 1
            19    7   9 1
            20    8  12 2
            21   11  14 2
            22   17  19 1
            23   21  22 1
            24    1   2 1
            25   18  23 1


entry: C12330
name: --- - 2,3,9,10-Tetrahydroxyberbine
formula: C17H17NO4
kcf:
ATOM        22
            1   C1y C    17.6695  -17.7846
            2   C8y C    16.9523  -18.1949
            3   N1y N    18.3902  -18.1880
            4   C1x C    17.6626  -16.9605
            5   C8y C    16.9557  -19.0225
            6   C8x C    16.2419  -17.7811
            7   C1x C    19.1005  -17.7708
            8   C1x C    18.3936  -19.0191
            9   C8y C    18.3764  -16.5398
            10  C1x C    17.6764  -19.4363
            11  C8x C    16.2419  -19.4398
            12  C8y C    15.5212  -18.1949
            13  C8y C    19.0936  -16.9467
            14  C8x C    18.3695  -15.7156
            15  C8y C    15.5212  -19.0225
            16  O1a O    14.8074  -17.7811
            17  C8y C    19.8040  -16.5260
            18  C8x C    19.0764  -15.3018
            19  O1a O    14.8074  -19.4398
            20  C8y C    19.7936  -15.7018
            21  O1a O    20.5212  -16.9329
            22  O1a O    20.5040  -15.2846
BOND        25
            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     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 2
            11    6  12 1
            12    7  13 1
            13    9  14 1
            14   11  15 1
            15   12  16 1
            16   13  17 1
            17   14  18 2
            18   15  19 1
            19   17  20 2
            20   17  21 1
            21   20  22 1
            22    8  10 1
            23    9  13 2
            24   12  15 2
            25   18  20 1


entry: C12331
name: --- - 2,3,9,10-Tetrahydroxyberberine
formula: C17H14NO4
kcf:
ATOM        22
            1   C8y C    17.6695  -19.0346
            2   C8y C    16.9523  -19.4449
            3   N5y N    18.3902  -19.4380 #+
            4   C8x C    17.6626  -18.2105
            5   C8y C    16.9557  -20.2725
            6   C8x C    16.2419  -19.0311
            7   C8x C    19.1005  -19.0208
            8   C1x C    18.3936  -20.2691
            9   C8y C    18.3764  -17.7898
            10  C1x C    17.6764  -20.6863
            11  C8x C    16.2419  -20.6898
            12  C8y C    15.5212  -19.4449
            13  C8y C    19.0936  -18.1967
            14  C8x C    18.3695  -16.9656
            15  C8y C    15.5212  -20.2725
            16  O1a O    14.8074  -19.0311
            17  C8y C    19.8040  -17.7760
            18  C8x C    19.0764  -16.5518
            19  O1a O    14.8074  -20.6898
            20  C8y C    19.7936  -16.9518
            21  O1a O    20.5212  -18.1829
            22  O1a O    20.5040  -16.5346
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 2
            12    7  13 1
            13    9  14 1
            14   11  15 2
            15   12  16 1
            16   13  17 1
            17   14  18 2
            18   15  19 1
            19   17  20 2
            20   17  21 1
            21   20  22 1
            22    8  10 1
            23    9  13 2
            24   12  15 1
            25   18  20 1


entry: C12332
name: --- - Militarinone D
formula: C26H31NO4
kcf:
ATOM        31
            1   C8y C    14.1042  -17.9833
            2   C8x C    14.1042  -18.8083
            3   N4x N    14.8204  -19.2208
            4   C8y C    15.5324  -18.8083
            5   C8y C    15.5324  -17.9833
            6   C8y C    14.8204  -17.5708
            7   C8y C    13.3926  -17.5746
            8   C8x C    13.3930  -16.7496
            9   C8x C    12.6787  -16.3368
            10  C8y C    11.9640  -16.7489
            11  C8x C    11.9636  -17.5739
            12  C8x C    12.6779  -17.9868
            13  C5a C    16.2417  -17.5708
            14  C2b C    16.9542  -17.9792
            15  C2b C    17.6667  -17.5667
            16  C2b C    18.3792  -17.9750
            17  C2b C    19.0917  -17.5625
            18  C2c C    19.8042  -17.9708
            19  C2b C    20.5167  -17.5583
            20  C1c C    21.2292  -17.9667
            21  C1b C    21.9417  -17.5542
            22  C1c C    22.6542  -17.9625
            23  C1b C    23.3667  -17.5500
            24  C1a C    24.0792  -17.9583
            25  O1a O    11.2498  -16.3360
            26  O5x O    16.2471  -19.2203
            27  O1a O    14.8214  -16.7458
            28  O5a O    16.2390  -16.7458
            29  C1a C    19.8060  -18.7958
            30  C1a C    21.2310  -18.7917
            31  C1a C    22.6560  -18.7875
BOND        32
            1    14  15 2
            2     2   3 1
            3    15  16 1
            4     3   4 1
            5    16  17 2
            6     4   5 1
            7    17  18 1
            8     5   6 2
            9    18  19 2
            10    7   8 2
            11   19  20 1
            12    8   9 1
            13   20  21 1
            14    9  10 2
            15   21  22 1
            16   10  11 1
            17   22  23 1
            18   11  12 2
            19   23  24 1
            20   12   7 1
            21   10  25 1
            22    1   7 1
            23    4  26 2
            24    6   1 1
            25    6  27 1
            26    5  13 1
            27   13  28 2
            28   18  29 1
            29   13  14 1
            30   20  30 1 #Up
            31    1   2 2
            32   22  31 1 #Up


entry: C12333
name: --- - Militarinone A
formula: C26H37NO6
kcf:
ATOM        33
            1   C8y C     0.7625  -11.8958
            2   C8x C     0.7625  -12.7208
            3   N4y N     1.4787  -13.1333
            4   C8y C     2.1907  -12.7208
            5   C8y C     2.1907  -11.8958
            6   C8y C     1.4787  -11.4833
            7   C1z C     0.0509  -11.4871
            8   C1x C     0.0513  -10.6621
            9   C1x C    -0.6630  -10.2493
            10  C1y C    -1.3777  -10.6614
            11  C1x C    -1.3781  -11.4864
            12  C1x C    -0.6638  -11.8993
            13  C5a C     2.9000  -11.4833
            14  C2b C     3.6125  -11.8917
            15  C2b C     4.3250  -11.4792
            16  C2b C     5.0375  -11.8875
            17  C2b C     5.7500  -11.4750
            18  C2c C     6.4625  -11.8833
            19  C2b C     7.1750  -11.4708
            20  C1c C     7.8875  -11.8792
            21  C1b C     8.6000  -11.4667
            22  C1c C     9.3125  -11.8750
            23  C1b C    10.0250  -11.4625
            24  C1a C    10.7375  -11.8708
            25  O1a O    -2.0919  -10.2485
            26  O5x O     2.9054  -13.1328
            27  O1a O     1.4797  -10.6583
            28  O5a O     2.8973  -10.6583
            29  C1a C     6.4643  -12.7083
            30  C1a C     7.8893  -12.7042
            31  C1a C     9.3143  -12.7000
            32  O1b O     1.4797  -13.9583
            33  O1a O     0.0500  -12.4708
BOND        34
            1    15  16 1
            2     3   4 1
            3    16  17 2
            4     4   5 1
            5    17  18 1
            6     5   6 2
            7    18  19 2
            8     7   8 1
            9    19  20 1
            10    8   9 1
            11   20  21 1
            12    9  10 1
            13   21  22 1
            14   10  11 1
            15   22  23 1
            16   11  12 1
            17   23  24 1
            18   12   7 1
            19   10  25 1 #Up
            20    7   1 1 #Down
            21    4  26 2
            22    6   1 1
            23    6  27 1
            24    5  13 1
            25   13  28 2
            26   18  29 1
            27   13  14 1
            28   20  30 1 #Up
            29    1   2 2
            30   22  31 1 #Up
            31   14  15 2
            32    2   3 1
            33    3  32 1
            34    7  33 1 #Up


entry: C12334
name: --- - Militarinone B
formula: C26H33NO5
kcf:
ATOM        32
            1   C5x C     2.1750  -20.2542
            2   C2y C     2.4318  -19.4701
            3   C5x C     1.7625  -18.9833
            4   C1y C     1.0933  -19.4701
            5   N1x N     1.3500  -20.2542
            6   C1c C     0.3792  -19.0542
            7   C8y C    -0.3333  -19.4667
            8   C8x C    -1.0468  -19.0559
            9   C8x C    -1.7593  -19.4684
            10  C8y C    -1.7583  -20.2917
            11  C8x C    -1.0448  -20.7025
            12  C8x C    -0.3323  -20.2900
            13  O1a O    -2.4723  -20.7050
            14  O5x O     2.6591  -20.9222
            15  O5x O     1.7624  -18.1583
            16  C2c C     3.1417  -19.0542
            17  C2b C     3.8542  -19.4625
            18  C2b C     4.5667  -19.0500
            19  C2b C     5.2792  -19.4583
            20  C2b C     5.9917  -19.0458
            21  C2c C     6.7042  -19.4542
            22  C2b C     7.4167  -19.0417
            23  C1c C     8.1292  -19.4500
            24  C1b C     8.8417  -19.0375
            25  C1c C     9.5542  -19.4458
            26  C1b C    10.2667  -19.0333
            27  C1a C    10.9792  -19.4417
            28  O1a O     3.1377  -18.2292
            29  C1a C     6.7060  -20.2792
            30  C1a C     8.1310  -20.2750
            31  C1a C     9.5560  -20.2708
            32  O1a O     0.3802  -18.2292
BOND        33
            1     2   3 1
            2     2  16 2
            3     3   4 1
            4    16  17 1
            5     4   5 1
            6    17  18 2
            7     5   1 1
            8    18  19 1
            9    19  20 2
            10    7   8 1
            11   20  21 1
            12    8   9 2
            13   21  22 2
            14    9  10 1
            15   22  23 1
            16   10  11 2
            17   23  24 1
            18   11  12 1
            19   24  25 1
            20   12   7 2
            21   25  26 1
            22    4   6 1
            23   26  27 1
            24   10  13 1
            25   16  28 1
            26    1   2 1
            27   21  29 1
            28    1  14 2
            29   23  30 1 #Up
            30    6   7 1
            31   25  31 1 #Up
            32    3  15 2
            33    6  32 1


entry: C12335
name: --- - Militarinone C
formula: C26H33NO4
kcf:
ATOM        31
            1   C5x C    15.5833  -19.5959
            2   C2y C    15.8401  -18.8117
            3   C5x C    15.1708  -18.3250
            4   C1y C    14.5016  -18.8117
            5   N1x N    14.7583  -19.5959
            6   C1b C    13.7875  -18.3958
            7   C8y C    13.0750  -18.8083
            8   C8x C    12.3615  -18.3975
            9   C8x C    11.6490  -18.8100
            10  C8y C    11.6500  -19.6333
            11  C8x C    12.3635  -20.0441
            12  C8x C    13.0760  -19.6316
            13  O1a O    10.9360  -20.0467
            14  O5x O    16.0674  -20.2639
            15  O5x O    15.1708  -17.5000
            16  C2c C    16.5500  -18.3958
            17  C2b C    17.2625  -18.8042
            18  C2b C    17.9750  -18.3917
            19  C2b C    18.6875  -18.8000
            20  C2b C    19.4000  -18.3875
            21  C2c C    20.1125  -18.7958
            22  C2b C    20.8250  -18.3833
            23  C1c C    21.5375  -18.7917
            24  C1b C    22.2500  -18.3792
            25  C1c C    22.9625  -18.7875
            26  C1b C    23.6750  -18.3750
            27  C1a C    24.3875  -18.7833
            28  O1a O    16.5461  -17.5708
            29  C1a C    20.1143  -19.6208
            30  C1a C    21.5393  -19.6167
            31  C1a C    22.9643  -19.6125
BOND        32
            1     3  15 2
            2     2   3 1
            3     2  16 2
            4     3   4 1
            5    16  17 1
            6     4   5 1
            7    17  18 2
            8     5   1 1
            9    18  19 1
            10   19  20 2
            11    7   8 1
            12   20  21 1
            13    8   9 2
            14   21  22 2
            15    9  10 1
            16   22  23 1
            17   10  11 2
            18   23  24 1
            19   11  12 1
            20   24  25 1
            21   12   7 2
            22   25  26 1
            23    4   6 1
            24   26  27 1
            25   10  13 1
            26   16  28 1
            27    1   2 1
            28   21  29 1
            29    1  14 2
            30   23  30 1 #Up
            31    6   7 1
            32   25  31 1 #Up


entry: C12336
name: --- - Dioncophylline A
formula: C24H27NO3
kcf:
ATOM        28
            1   C8x C    18.7321  -18.6734
            2   C8y C    18.0218  -18.2527
            3   C8x C    18.7321  -19.5010
            4   C8y C    18.0252  -17.4286
            5   C8y C    17.3011  -18.6699
            6   C8y C    17.3149  -17.0148
            7   C8y C    18.7425  -17.0148
            8   O1a O    16.5873  -18.2458
            9   C8y C    17.3114  -16.1872
            10  C8x C    16.5976  -17.4320
            11  C8x C    18.7425  -16.1872
            12  C1a C    19.4631  -17.4251
            13  C8y C    18.0252  -15.7699
            14  C8y C    16.5907  -15.7734
            15  C8x C    15.8769  -17.0217
            16  O2a O    18.0287  -14.9458
            17  C8x C    15.8735  -16.1941
            18  O2a O    16.5907  -14.9458
            19  C1a C    18.7459  -14.5320
            20  C1a C    15.8769  -14.5320
            21  C8y C    18.0220  -19.9115
            22  C8y C    17.3011  -19.4975
            23  C1y C    16.5821  -19.9149
            24  N1x N    16.5841  -20.7463
            25  C1y C    17.3051  -21.1602
            26  C1x C    18.0241  -20.7428
            27  C1a C    15.8666  -19.5042
            28  C1a C    17.3071  -21.9852
BOND        31
            1     5  22 2
            2     5   8 1
            3     6   9 2
            4     6  10 1
            5     7  11 1
            6     7  12 1
            7     9  13 1
            8     9  14 1
            9    10  15 2
            10   13  16 1
            11   14  17 2
            12   14  18 1
            13   16  19 1
            14   18  20 1
            15   13  11 2
            16   15  17 1
            17    1   2 2
            18    1   3 1
            19    2   4 1
            20    2   5 1
            21    3  21 2
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  21 1
            28    4   6 1
            29   23  27 1 #Down
            30    7   4 2
            31   25  28 1 #Up


entry: C12337
name: --- - Dioncophylline C
formula: C23H25NO3
kcf:
ATOM        27
            1   C8y C    17.3093  -18.3527
            2   C8y C    17.3127  -17.5286
            3   C8x C    16.5886  -18.7699
            4   C8y C    16.6024  -17.1148
            5   C8y C    18.0300  -17.1148
            6   C8y C    16.5989  -16.2872
            7   C8x C    15.8851  -17.5320
            8   C8x C    18.0300  -16.2872
            9   C1a C    18.7506  -17.5251
            10  C8y C    17.3127  -15.8699
            11  C8y C    15.8782  -15.8734
            12  C8x C    15.1644  -17.1217
            13  O2a O    17.3162  -15.0458
            14  C8x C    15.1610  -16.2941
            15  O1a O    15.8782  -15.0458
            16  C1a C    18.0334  -14.6320
            17  C8y C    17.3095  -20.0115
            18  C8x C    16.5886  -19.5975
            19  O1a O    17.3116  -20.8428
            20  C8y C    18.0163  -18.7706
            21  C8y C    18.0196  -19.6010
            22  C1y C    18.7404  -20.0135
            23  N1x N    19.4580  -19.5955
            24  C1y C    19.4548  -18.7650
            25  C1x C    18.7339  -18.3525
            26  C1a C    18.7436  -20.8385
            27  C1a C    20.1676  -18.3497
BOND        30
            1     5   9 1
            2     6  10 1
            3     6  11 1
            4     7  12 2
            5    10  13 1
            6    11  14 2
            7    11  15 1
            8    13  16 1
            9    10   8 2
            10   12  14 1
            11   20   1 2
            12    1   2 1
            13   17  18 1
            14   19  17 1
            15    1   3 1
            16   21  17 2
            17    2   4 1
            18    5   2 2
            19    3  18 2
            20    4   6 2
            21   20  21 1
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  20 1
            27    4   7 1
            28   22  26 1 #Down
            29    5   8 1
            30   24  27 1 #Up


entry: C12338
name: --- - Korupensamine A
formula: C23H25NO4
kcf:
ATOM        28
            1   C8y C    17.6634  -17.9361
            2   C8y C    17.6668  -17.1120
            3   C8y C    16.9427  -18.3533
            4   C8y C    16.9565  -16.6982
            5   C8x C    18.3841  -16.6982
            6   O1a O    16.2289  -17.9292
            7   C8y C    16.9530  -15.8706
            8   C8x C    16.2392  -17.1154
            9   C8x C    18.3841  -15.8706
            10  C8y C    17.6668  -15.4533
            11  C8y C    16.2323  -15.4568
            12  C8y C    15.5185  -16.7051
            13  O1a O    17.6703  -14.6292
            14  C8x C    15.5151  -15.8775
            15  O2a O    16.2323  -14.6292
            16  C1a C    15.5185  -14.2154
            17  C8y C    17.6637  -19.5948
            18  C8x C    16.9427  -19.1809
            19  O1a O    17.6657  -20.4261
            20  C1a C    14.8062  -17.1212
            21  C8y C    18.3705  -18.3539
            22  C8y C    18.3737  -19.1844
            23  C1y C    19.0945  -19.5968
            24  N1x N    19.8121  -19.1788
            25  C1y C    19.8089  -18.3483
            26  C1x C    19.0881  -17.9359
            27  C1a C    19.0977  -20.4218
            28  C1a C    20.5218  -17.9331
BOND        31
            1     7  10 1
            2     7  11 1
            3     8  12 2
            4    10  13 1
            5    11  14 2
            6    11  15 1
            7    15  16 1
            8    10   9 2
            9    12  14 1
            10   21   1 2
            11    1   2 1
            12   17  18 1
            13   19  17 1
            14    1   3 1
            15   12  20 1
            16   22  17 2
            17    2   4 1
            18    5   2 2
            19    3  18 2
            20    3   6 1
            21    4   7 2
            22   21  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  21 1
            28    4   8 1
            29   23  27 1 #Down
            30    5   9 1
            31   25  28 1 #Up


entry: C12339
name: --- - Dioncopeltine A - Triphyopeltine
formula: C23H25NO4
kcf:
ATOM        28
            1   C8y C    17.6676  -18.9361
            2   C8y C    17.6710  -18.1120
            3   C8y C    16.9469  -19.3533
            4   C8y C    16.9607  -17.6982
            5   C8y C    18.3883  -17.6982
            6   O1a O    16.2331  -18.9292
            7   C8y C    16.9572  -16.8706
            8   C8x C    16.2434  -18.1154
            9   C8x C    18.3883  -16.8706
            10  C8y C    17.6710  -16.4533
            11  C8y C    16.2365  -16.4568
            12  C8x C    15.5227  -17.7051
            13  O2a O    17.6745  -15.6292
            14  C8x C    15.5193  -16.8775
            15  O1a O    16.2365  -15.6292
            16  C8x C    18.3747  -19.3539
            17  C8x C    18.3779  -20.1844
            18  C1a C    18.3907  -15.2197
            19  C1b C    19.1027  -18.1108
            20  C8y C    17.6715  -20.5954
            21  C8y C    16.9469  -20.1809
            22  C1y C    16.2256  -20.6012
            23  N1x N    16.2290  -21.4360
            24  C1y C    16.9536  -21.8505
            25  C1x C    17.6749  -21.4302
            26  C1a C    15.5095  -20.1916
            27  C1a C    16.9570  -22.6755
            28  O1a O    19.8172  -17.6984
BOND        31
            1     7  11 1
            2     8  12 2
            3    10  13 1
            4    11  14 2
            5    11  15 1
            6    10   9 2
            7    12  14 1
            8    16   1 2
            9    16  17 1
            10    1   2 1
            11   13  18 1
            12    1   3 1
            13    5  19 1
            14   17  20 2
            15    2   4 1
            16    5   2 2
            17    3  21 2
            18    3   6 1
            19    4   7 2
            20   20  21 1
            21   21  22 1
            22   22  23 1
            23   23  24 1
            24   24  25 1
            25   25  20 1
            26    4   8 1
            27   22  26 1 #Down
            28    5   9 1
            29   24  27 1 #Up
            30    7  10 1
            31   19  28 1


entry: C12340
name: --- - Ancistrotectorine
formula: C26H31NO4
kcf:
ATOM        31
            1   C8x C    16.2377  -20.5328
            2   C8y C    15.5274  -20.1190
            3   C8y C    16.9550  -20.1190
            4   C8y C    15.5239  -19.2914
            5   C8x C    14.8101  -20.5362
            6   C8y C    16.9550  -19.2914
            7   C8y C    16.2377  -18.8741
            8   C8y C    14.8032  -18.8776
            9   C8x C    14.0894  -20.1259
            10  O1a O    16.2412  -18.0500
            11  C8x C    14.0860  -19.2983
            12  O2a O    14.8032  -18.0500
            13  C1a C    14.0887  -17.6375
            14  C8y C    17.6673  -18.8829
            15  C8y C    18.3811  -19.2965
            16  C8x C    18.3839  -17.6465
            17  C8y C    17.6687  -18.0579
            18  C8y C    19.0976  -18.0602
            19  C8y C    19.0958  -18.8832
            20  C1y C    19.8075  -19.2962
            21  N1y N    20.5211  -18.8864
            22  C1y C    20.5230  -18.0634
            23  C1x C    19.8113  -17.6504
            24  O2a O    18.3808  -20.1215
            25  C1a C    17.6661  -20.5337
            26  C1a C    19.0951  -20.5343
            27  O2a O    16.9549  -17.6442
            28  C1a C    16.9563  -16.8192
            29  C1a C    19.8057  -20.1212
            30  C1a C    21.2347  -19.3005
            31  C1a C    21.2384  -17.6525
BOND        34
            1     2   4 2
            2     2   5 1
            3    14  15 2
            4    15  19 1
            5    18  16 1
            6    16  17 2
            7    17  14 1
            8     6  14 1
            9     3   6 1
            10    4   7 1
            11    4   8 1
            12    5   9 2
            13    7  10 1
            14    8  11 2
            15   18  19 2
            16   19  20 1
            17   20  21 1
            18   21  22 1
            19   22  23 1
            20   23  18 1
            21    8  12 1
            22   15  24 1
            23    7   6 2
            24    9  11 1
            25   24  26 1
            26    3  25 1
            27   17  27 1
            28   27  28 1
            29   12  13 1
            30   20  29 1 #Down
            31    1   2 1
            32   21  30 1
            33    3   1 2
            34   22  31 1 #Down


entry: C12341
name: --- - Dioncophyllinol B
formula: C23H25NO4
kcf:
ATOM        28
            1   C8x C    17.3091  -19.7315
            2   C8y C    17.3091  -18.9039
            3   C8y C    16.5918  -18.4866
            4   C8y C    18.0215  -18.4954
            5   C8y C    18.7353  -18.9090
            6   C8x C    18.7380  -17.2590
            7   C8x C    18.0229  -17.6704
            8   C8y C    19.4518  -17.6727
            9   C8y C    19.4500  -18.4957
            10  C1y C    20.1617  -18.9087
            11  N1x N    20.8753  -18.4989
            12  C1y C    20.8772  -17.6759
            13  C1y C    20.1654  -17.2629
            14  O1a O    18.7350  -19.7340
            15  C1a C    20.1599  -19.7337
            16  C1a C    21.5926  -17.2650
            17  O1a O    20.1673  -16.4379
            18  C8x C    16.5954  -20.1472
            19  O1a O    16.5910  -17.6616
            20  C8y C    15.8842  -19.7341
            21  C8y C    15.8780  -18.9039
            22  C8y C    15.1560  -18.4941
            23  C8x C    14.4401  -18.9145
            24  C8y C    14.4463  -19.7447
            25  C8x C    15.1683  -20.1545
            26  O2a O    15.1499  -17.6692
            27  C1a C    14.4324  -17.2619
            28  C1a C    13.7349  -20.1625
BOND        31
            1    12  13 1
            2    13   8 1
            3     5   9 1
            4     5  14 1
            5     8   6 1
            6    10  15 1 #Down
            7     6   7 2
            8    12  16 1 #Up
            9     7   4 1
            10   13  17 1 #Up
            11    2   4 1
            12   18  20 1
            13    3   2 2
            14    3  19 1
            15    1  18 2
            16    1   2 1
            17   21   3 1
            18    4   5 2
            19    8   9 2
            20   20  21 1
            21   21  22 2
            22   22  23 1
            23   23  24 2
            24   24  25 1
            25   25  20 2
            26    9  10 1
            27   22  26 1
            28   10  11 1
            29   26  27 1
            30   11  12 1
            31   24  28 1


entry: C12342
name: --- - Ancistrobrevine A
formula: C27H33NO4
kcf:
ATOM        32
            1   C8y C    11.5384  -13.2444
            2   C8y C    11.5418  -12.4203
            3   C8y C    10.8177  -13.6616
            4   C8y C    10.8315  -12.0065
            5   C8x C    12.2591  -12.0065
            6   O2a O    10.1039  -13.2375
            7   C8y C    10.8280  -11.1789
            8   C8x C    10.1142  -12.4237
            9   C8x C    12.2591  -11.1789
            10  C8y C    11.5418  -10.7616
            11  C8y C    10.1073  -10.7651
            12  C8y C     9.3935  -12.0134
            13  O2a O    11.5453   -9.9375
            14  C8x C     9.3901  -11.1858
            15  O2a O    10.1073   -9.9375
            16  C8y C    12.2455  -13.6622
            17  C8x C    12.2487  -14.4927
            18  C1a C    12.2615   -9.5280
            19  C8y C    11.5424  -14.9037
            20  C8y C    10.8177  -14.4892
            21  C1y C    10.0965  -14.9095
            22  N1y N    10.0998  -15.7443
            23  C1y C    10.8245  -16.1588
            24  C1x C    11.5457  -15.7385
            25  C1a C     9.3803  -14.4999
            26  C1a C    10.8278  -16.9838
            27  C1a C     9.3929   -9.5250
            28  C1a C     8.6812  -12.4295
            29  O2a O    12.9613  -13.2520
            30  C1a C    13.6744  -13.6667
            31  C1a C     9.3844  -13.6410
            32  C1a C     9.3870  -16.1597
BOND        35
            1    11  15 1
            2    10   9 2
            3    12  14 1
            4    16   1 2
            5    16  17 1
            6     1   2 1
            7    13  18 1
            8     1   3 1
            9    17  19 2
            10    2   4 1
            11    5   2 2
            12    3  20 2
            13    3   6 1
            14   19  20 1
            15   20  21 1
            16   21  22 1
            17   22  23 1
            18   23  24 1
            19   24  19 1
            20    4   7 2
            21   21  25 1 #Down
            22    4   8 1
            23   23  26 1 #Down
            24    5   9 1
            25   15  27 1
            26    7  10 1
            27    7  11 1
            28   16  29 1
            29    8  12 2
            30   29  30 1
            31   10  13 1
            32    6  31 1
            33   11  14 2
            34   22  32 1
            35   12  28 1


entry: C12343
name: --- - Isoshinanolone
formula: C11H12O3
kcf:
ATOM        14
            1   C8y C    17.3056  -16.9419
            2   C8y C    17.3022  -17.7730
            3   C5x C    18.0263  -16.5350
            4   C8y C    16.5918  -16.5316
            5   C1y C    18.0194  -18.1902
            6   C8x C    16.5918  -18.1902
            7   C1x C    18.7435  -16.9488
            8   O5x O    18.0297  -15.7040
            9   C8x C    15.8746  -16.9419
            10  O1a O    16.5918  -15.7005
            11  C1y C    18.7401  -17.7764
            12  O1a O    18.0159  -19.0212
            13  C8x C    15.8746  -17.7730
            14  C1a C    19.4532  -18.1913
BOND        15
            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     4  10 1
            10    5  11 1
            11    5  12 1 #Up
            12    6  13 2
            13    7  11 1
            14    9  13 1
            15   11  14 1 #Up


entry: C12344
name: --- - 1,8-Dihydroxy-3-methylnaphthalene
formula: C11H10O2
kcf:
ATOM        13
            1   C8x C    15.8792  -18.9833
            2   C8x C    15.8792  -19.8083
            3   C8x C    16.5954  -20.2208
            4   C8y C    16.5954  -18.5708
            5   C8y C    17.3074  -18.9833
            6   C8y C    17.3038  -19.8083
            7   C8x C    18.0165  -20.2239
            8   C8y C    18.7328  -19.8144
            9   C8x C    18.7363  -18.9894
            10  C8y C    18.0236  -18.5739
            11  O1a O    16.5964  -17.7458
            12  O1a O    18.0271  -17.7489
            13  C1a C    19.4455  -20.2300
BOND        14
            1     3   6 2
            2     5   4 2
            3     4   1 1
            4     5   6 1
            5     6   7 1
            6     7   8 2
            7     8   9 1
            8     9  10 2
            9    10   5 1
            10    4  11 1
            11    1   2 2
            12   10  12 1
            13    2   3 1
            14    8  13 1


entry: C12345
name: --- - 1,3-Dimethyl-6,8-isoquinolinediol
formula: C11H11NO2
kcf:
ATOM        14
            1   C8y C    16.2333  -17.7917
            2   C8x C    16.2333  -18.6167
            3   C8y C    16.9495  -19.0292
            4   C8x C    16.9495  -17.3792
            5   C8y C    17.6615  -17.7917
            6   C8y C    17.6580  -18.6167
            7   C8y C    18.3707  -19.0322
            8   N5x N    19.0869  -18.6228
            9   C8y C    19.0905  -17.7978
            10  C8x C    18.3778  -17.3822
            11  O1a O    15.5191  -17.3788
            12  O1a O    16.9515  -19.8542
            13  C1a C    18.3672  -19.8572
            14  C1a C    19.8067  -17.3883
BOND        15
            1     5   4 2
            2     4   1 1
            3     5   6 1
            4     6   7 1
            5     7   8 2
            6     8   9 1
            7     9  10 2
            8    10   5 1
            9     1  11 1
            10    1   2 2
            11    3  12 1
            12    2   3 1
            13    7  13 1
            14    3   6 2
            15    9  14 1


entry: C12346
name: --- - 1,3-Dimethyl-8-isoquinolinol
formula: C11H11NO
kcf:
ATOM        13
            1   C8x C     5.7208  -10.1583
            2   C8x C     5.7208  -10.9833
            3   C8y C     6.4370  -11.3958
            4   C8x C     6.4370   -9.7458
            5   C8y C     7.1490  -10.1583
            6   C8y C     7.1455  -10.9833
            7   C8y C     7.8582  -11.3989
            8   N5x N     8.5744  -10.9894
            9   C8y C     8.5780  -10.1644
            10  C8x C     7.8653   -9.7489
            11  O1a O     6.4390  -12.2208
            12  C1a C     7.8547  -12.2239
            13  C1a C     9.2942   -9.7550
BOND        14
            1     3   6 2
            2     5   4 2
            3     4   1 1
            4     5   6 1
            5     6   7 1
            6     7   8 2
            7     8   9 1
            8     9  10 2
            9    10   5 1
            10    3  11 1
            11    1   2 2
            12    7  12 1
            13    2   3 1
            14    9  13 1


entry: C12347
name: --- - Deoxyribose triphosphate
formula: C5H13O13P3
kcf:
ATOM        21
            1   O1a O     4.5190  -26.0003
            2   C1y C     3.7569  -26.2486
            3   O2x O     3.0810  -25.7451
            4   C1x C     3.4983  -26.9934
            5   C1y C     2.4259  -26.2141
            6   C1y C     2.6810  -26.9934
            7   C1b C     1.6431  -25.9589
            8   O1a O     2.4155  -27.7727
            9   O2b O     1.0259  -26.5141
            10  P1b P     0.1983  -26.5141
            11  O2c O    -0.6259  -26.5141
            12  O1c O     0.1948  -27.3383
            13  O3b O     0.1948  -25.6900
            14  P1b P    -1.4500  -26.5107
            15  O2c O    -2.2741  -26.5107
            16  O1c O    -1.4534  -27.3348
            17  O3b O    -1.4534  -25.6865
            18  P1b P    -3.1017  -26.5072
            19  O1c O    -3.1052  -27.3314
            20  O1c O    -3.9259  -26.5003
            21  O3b O    -3.1052  -25.6796
BOND        21
            1     2   1 1 #Up
            2     2   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     5   7 1 #Up
            7     6   8 1 #Down
            8     7   9 1
            9     9  10 1
            10   10  11 1
            11   10  12 1
            12   10  13 2
            13   11  14 1
            14   14  15 1
            15   14  16 1
            16   14  17 2
            17   15  18 1
            18   18  19 1
            19   18  20 1
            20   18  21 2
            21    5   6 1


entry: C12348
name: --- - 3,5,7,9,11,13,15-Heptaoxo-hexadecanoyl-[acp]
formula: C16H17O8SR
kcf:
ATOM        26
            1   S2a S     3.0277   -5.1530
            2   C1b C     2.0110   -5.1571
            3   C1a C    -5.1333   -5.1750
            4   C5a C    -4.6208   -4.8792
            5   O5a O    -4.6226   -4.2875
            6   C1b C    -4.1125   -5.1708
            7   C5a C    -3.6000   -4.8750
            8   C1b C    -3.0917   -5.1667
            9   C5a C    -2.5792   -4.8708
            10  C1b C    -2.0708   -5.1667
            11  C5a C    -1.5625   -4.8667
            12  C1b C    -1.0542   -5.1625
            13  O5a O    -3.6018   -4.2833
            14  O5a O    -2.5810   -4.2792
            15  O5a O    -1.5643   -4.2792
            16  C5a C    -0.5417   -4.8667
            17  C1b C    -0.0333   -5.1583
            18  C5a C     0.4792   -4.8625
            19  C1b C     0.9875   -5.1583
            20  C5a C     1.5000   -4.8583
            21  O5a O    -0.5435   -4.2750
            22  O5a O     0.4774   -4.2708
            23  O5a O     1.4982   -4.2708
            24  C5a C     2.5167   -4.8583
            25  O5a O     2.5135   -4.2667
            26  R   R     3.5333   -4.8542
BOND        25
            1     3   4 1
            2    11  15 2
            3     8   9 1
            4    12  16 1
            5     4   6 1
            6    16  17 1
            7     9  10 1
            8    17  18 1
            9    18  19 1
            10   10  11 1
            11   19  20 1
            12   20   2 1
            13    6   7 1
            14   16  21 2
            15   11  12 1
            16   18  22 2
            17    4   5 2
            18   20  23 2
            19    7  13 2
            20    2  24 1
            21   24   1 1
            22    7   8 1
            23   24  25 2
            24    9  14 2
            25    1  26 1


entry: C12349
name: --- - 3,5,7,9,11,13,15-Heptaoxo-heptadecanoyl-[acp]
formula: C17H19O8SR
kcf:
ATOM        27
            1   S2a S     3.2360   -5.1613
            2   C1b C     2.1777   -5.1655
            3   C1b C    -5.2708   -5.1833
            4   C5a C    -4.7375   -4.8750
            5   O5a O    -4.7393   -4.2583
            6   C1b C    -4.2083   -5.1792
            7   C5a C    -3.6750   -4.8708
            8   C1b C    -3.1417   -5.1750
            9   C5a C    -2.6083   -4.8667
            10  C1b C    -2.0792   -5.1750
            11  C5a C    -1.5500   -4.8625
            12  C1b C    -1.0208   -5.1708
            13  O5a O    -3.6768   -4.2542
            14  O5a O    -2.6101   -4.2500
            15  O5a O    -1.5518   -4.2500
            16  C5a C    -0.4833   -4.8625
            17  C1b C     0.0458   -5.1667
            18  C5a C     0.5792   -4.8583
            19  C1b C     1.1083   -5.1667
            20  C5a C     1.6417   -4.8542
            21  O5a O    -0.4851   -4.2458
            22  O5a O     0.5774   -4.2417
            23  O5a O     1.6399   -4.2417
            24  C5a C     2.7042   -4.8542
            25  O5a O     2.7010   -4.2375
            26  R   R     3.7625   -4.8500
            27  C1a C    -5.8015   -4.8774
BOND        26
            1    11  15 2
            2     8   9 1
            3    12  16 1
            4     4   6 1
            5    16  17 1
            6     9  10 1
            7    17  18 1
            8    18  19 1
            9    10  11 1
            10   19  20 1
            11   20   2 1
            12    6   7 1
            13   16  21 2
            14   11  12 1
            15   18  22 2
            16    4   5 2
            17   20  23 2
            18    7  13 2
            19    2  24 1
            20   24   1 1
            21    7   8 1
            22   24  25 2
            23    9  14 2
            24    1  26 1
            25    3   4 1
            26    3  27 1


entry: C12350
name: --- - 3,5,7,9,11,13,15-Heptaoxo-octadecanoyl-[acp]
formula: C18H21O8SR
kcf:
ATOM        28
            1   S2a S     3.6527   -5.1613
            2   C1b C     2.5943   -5.1655
            3   C1b C    -4.8542   -5.1833
            4   C5a C    -4.3208   -4.8750
            5   O5a O    -4.3226   -4.2583
            6   C1b C    -3.7917   -5.1792
            7   C5a C    -3.2583   -4.8708
            8   C1b C    -2.7250   -5.1750
            9   C5a C    -2.1917   -4.8667
            10  C1b C    -1.6625   -5.1750
            11  C5a C    -1.1333   -4.8625
            12  C1b C    -0.6042   -5.1708
            13  O5a O    -3.2601   -4.2542
            14  O5a O    -2.1935   -4.2500
            15  O5a O    -1.1351   -4.2500
            16  C5a C    -0.0667   -4.8625
            17  C1b C     0.4625   -5.1667
            18  C5a C     0.9958   -4.8583
            19  C1b C     1.5250   -5.1667
            20  C5a C     2.0583   -4.8542
            21  O5a O    -0.0685   -4.2458
            22  O5a O     0.9940   -4.2417
            23  O5a O     2.0565   -4.2417
            24  C5a C     3.1208   -4.8542
            25  O5a O     3.1177   -4.2375
            26  R   R     4.1792   -4.8500
            27  C1b C    -5.3848   -4.8774
            28  C1a C    -5.9208   -5.1792
BOND        27
            1     8   9 1
            2    12  16 1
            3     4   6 1
            4    16  17 1
            5     9  10 1
            6    17  18 1
            7    18  19 1
            8    10  11 1
            9    19  20 1
            10   20   2 1
            11    6   7 1
            12   16  21 2
            13   11  12 1
            14   18  22 2
            15    4   5 2
            16   20  23 2
            17    7  13 2
            18    2  24 1
            19   24   1 1
            20    7   8 1
            21   24  25 2
            22    9  14 2
            23    1  26 1
            24    3   4 1
            25    3  27 1
            26   11  15 2
            27   27  28 1


entry: C12351
name: --- - 3,5,7,9,11,13,15,17-Octaoxo-octadecanoyl-[acp]
formula: C18H19O9SR
kcf:
ATOM        29
            1   S2a S    17.3318   -5.1613
            2   C1b C    16.2693   -5.1655
            3   C1a C     7.7625   -5.1875
            4   C5a C     8.2917   -4.8792
            5   C1b C     8.8250   -5.1833
            6   C5a C     9.3542   -4.8750
            7   O5a O     9.3524   -4.2583
            8   O5a O     8.2899   -4.2625
            9   C1b C     9.8875   -5.1792
            10  C5a C    10.4208   -4.8708
            11  C1b C    10.9542   -5.1792
            12  C5a C    11.4833   -4.8667
            13  C1b C    12.0125   -5.1750
            14  C5a C    12.5417   -4.8667
            15  C1b C    13.0792   -5.1708
            16  O5a O    10.4190   -4.2542
            17  O5a O    11.4815   -4.2542
            18  O5a O    12.5440   -4.2500
            19  C5a C    13.6083   -4.8625
            20  C1b C    14.1417   -5.1708
            21  C5a C    14.6708   -4.8583
            22  C1b C    15.2083   -5.1667
            23  C5a C    15.7375   -4.8583
            24  O5a O    13.6107   -4.2458
            25  O5a O    14.6732   -4.2458
            26  O5a O    15.7357   -4.2417
            27  C5a C    16.7958   -4.8542
            28  O5a O    16.7969   -4.2375
            29  R   R    17.8583   -4.8500
BOND        28
            1    10  16 2
            2     5   6 1
            3    12  17 2
            4     9  10 1
            5    14  18 2
            6    15  19 1
            7    10  11 1
            8    19  20 1
            9     6   7 2
            10   20  21 1
            11   11  12 1
            12   21  22 1
            13    4   5 1
            14   22  23 1
            15   23   2 1
            16   12  13 1
            17   19  24 2
            18    4   8 2
            19   21  25 2
            20   13  14 1
            21   23  26 2
            22    3   4 1
            23    2  27 1
            24   27   1 1
            25   14  15 1
            26   27  28 2
            27    6   9 1
            28    1  29 1


entry: C12352
name: --- - 3,5,7,9,11,13,15,17-Octaoxo-nonadecanoyl-[acp]
formula: C19H21O9SR
kcf:
ATOM        30
            1   S2a S    17.3318   -5.1613
            2   C1b C    16.2693   -5.1655
            3   C1b C     7.7625   -5.1875
            4   C5a C     8.2917   -4.8792
            5   C1b C     8.8250   -5.1833
            6   C5a C     9.3542   -4.8750
            7   O5a O     9.3524   -4.2583
            8   O5a O     8.2899   -4.2625
            9   C1b C     9.8875   -5.1792
            10  C5a C    10.4208   -4.8708
            11  C1b C    10.9542   -5.1792
            12  C5a C    11.4833   -4.8667
            13  C1b C    12.0125   -5.1750
            14  C5a C    12.5417   -4.8667
            15  C1b C    13.0792   -5.1708
            16  O5a O    10.4190   -4.2542
            17  O5a O    11.4815   -4.2542
            18  O5a O    12.5440   -4.2500
            19  C5a C    13.6083   -4.8625
            20  C1b C    14.1417   -5.1708
            21  C5a C    14.6708   -4.8583
            22  C1b C    15.2083   -5.1667
            23  C5a C    15.7375   -4.8583
            24  O5a O    13.6107   -4.2458
            25  O5a O    14.6732   -4.2458
            26  O5a O    15.7357   -4.2417
            27  C5a C    16.7958   -4.8542
            28  O5a O    16.7969   -4.2375
            29  R   R    17.8583   -4.8500
            30  C1a C     7.2308   -4.8834
BOND        29
            1     5   6 1
            2    12  17 2
            3     9  10 1
            4    14  18 2
            5    15  19 1
            6    10  11 1
            7    19  20 1
            8     6   7 2
            9    20  21 1
            10   11  12 1
            11   21  22 1
            12    4   5 1
            13   22  23 1
            14   23   2 1
            15   12  13 1
            16   19  24 2
            17    4   8 2
            18   21  25 2
            19   13  14 1
            20   23  26 2
            21    3   4 1
            22    2  27 1
            23   27   1 1
            24   14  15 1
            25   27  28 2
            26    6   9 1
            27    1  29 1
            28   10  16 2
            29    3  30 1


entry: C12353
name: --- - 3,5,7,9,11,13,15,17-Octaoxo-eicosanoyl-[acp]
formula: C20H23O9SR
kcf:
ATOM        31
            1   S2a S    17.3318   -5.1613
            2   C1b C    16.2693   -5.1655
            3   C1b C     7.7625   -5.1875
            4   C5a C     8.2917   -4.8792
            5   C1b C     8.8250   -5.1833
            6   C5a C     9.3542   -4.8750
            7   O5a O     9.3524   -4.2583
            8   O5a O     8.2899   -4.2625
            9   C1b C     9.8875   -5.1792
            10  C5a C    10.4208   -4.8708
            11  C1b C    10.9542   -5.1792
            12  C5a C    11.4833   -4.8667
            13  C1b C    12.0125   -5.1750
            14  C5a C    12.5417   -4.8667
            15  C1b C    13.0792   -5.1708
            16  O5a O    10.4190   -4.2542
            17  O5a O    11.4815   -4.2542
            18  O5a O    12.5440   -4.2500
            19  C5a C    13.6083   -4.8625
            20  C1b C    14.1417   -5.1708
            21  C5a C    14.6708   -4.8583
            22  C1b C    15.2083   -5.1667
            23  C5a C    15.7375   -4.8583
            24  O5a O    13.6107   -4.2458
            25  O5a O    14.6732   -4.2458
            26  O5a O    15.7357   -4.2417
            27  C5a C    16.7958   -4.8542
            28  O5a O    16.7969   -4.2375
            29  R   R    17.8583   -4.8500
            30  C1b C     7.2308   -4.8834
            31  C1a C     6.7016   -5.1917
BOND        30
            1    12  17 2
            2     9  10 1
            3    14  18 2
            4    15  19 1
            5    10  11 1
            6    19  20 1
            7     6   7 2
            8    20  21 1
            9    11  12 1
            10   21  22 1
            11    4   5 1
            12   22  23 1
            13   23   2 1
            14   12  13 1
            15   19  24 2
            16    4   8 2
            17   21  25 2
            18   13  14 1
            19   23  26 2
            20    3   4 1
            21    2  27 1
            22   27   1 1
            23   14  15 1
            24   27  28 2
            25    6   9 1
            26    1  29 1
            27   10  16 2
            28    3  30 1
            29    5   6 1
            30   30  31 1


